Gaussian 09 GINC-KIMIK2073 CBGUSER 000283230 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9199.inp" -scrdir="/scratch/" chk=000283230.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 3 7 4 5 8 10 9 11 7 18 19 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.4471 1.446 1.4471 1.446 1.5156 1.5156 1.4006 1.4006 1.4006 1.4006 1.5313 1.102 1.103 1.102 1.103 1.3975 1.091 1.3975 1.091 1.3976 1.0908 1.3977 1.0908 1.399 1.0882 1.399 1.0882 1.3989 1.0882 1.3989 1.0882 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 1 1 1 2 2 4 3 3 8 3 3 9 1 1 1 7 7 18 2 2 2 6 6 20 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 4 5 4 5 5 8 10 10 9 11 11 7 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 110.2135 110.2151 106.6237 108.3394 110.0701 110.0678 108.3412 113.1965 119.7908 119.8801 120.3252 119.7908 119.88 120.3253 105.1265 104.896 106.793 114.6079 113.7448 110.7851 105.1277 104.898 106.7901 114.6073 113.7452 110.785 119.7218 119.6126 120.6635 119.7218 119.6128 120.6632 119.7122 119.6629 120.622 119.7121 119.663 120.622 120.0772 119.8873 120.0355 120.0772 119.8874 120.0354 120.0815 119.8769 120.0416 120.0815 119.877 120.0415 120.0808 119.9582 119.961 120.0809 119.9582 119.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 3 3 3 7 7 7 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 1 18 18 18 19 19 19 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 4 5 7 18 19 1 4 5 6 20 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 2 20 21 2 20 21 2 20 21 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 5.6083 124.0476 -111.6959 -13.7313 -134.9467 107.4183 5.5601 -111.7408 124.003 -13.7014 -134.9177 107.4477 -145.912 34.8124 -29.6825 151.0419 91.7185 -87.5571 -29.6841 151.0405 -145.9159 34.8087 91.7163 -87.5592 -178.8959 1.6352 0.3764 -179.0924 178.9229 -1.6888 -0.3488 179.0395 -178.8961 1.6351 0.3761 -179.0927 178.923 -1.689 -0.3485 179.0395 16.4845 131.1137 -99.9923 131.1108 -114.26 14.634 -99.9949 14.6343 143.5283 -0.0981 179.9082 179.3651 -0.6287 -0.098 179.9082 179.3651 -0.6286 0.0428 -179.9639 -179.3395 0.6538 0.0428 -179.9639 -179.3392 0.6541 -0.2063 179.863 179.7874 -0.1432 -0.2061 179.8631 179.7876 -0.1432 0.2341 -179.8353 -179.7592 0.1715 0.2339 -179.8353 -179.7595 0.1713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7941 LenP2D= 26646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00554 0.00589 0.01133 0.01469 0.01639 0.01961 0.02076 0.02088 0.02098 0.02101 0.02103 0.02105 0.02108 0.02108 0.02109 0.02113 0.02114 0.02117 0.02164 0.02214 0.02453 0.04449 0.05013 0.05464 0.06503 0.06696 0.08691 0.09633 0.10219 0.10948 0.11676 0.12097 0.15148 0.15853 0.15889 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16025 0.16190 0.20738 0.21960 0.21978 0.22000 0.22000 0.22040 0.23063 0.23483 0.24137 0.25004 0.25449 0.30435 0.30802 0.32605 0.33353 0.33462 0.33517 0.34346 0.34698 0.34722 0.34725 0.34991 0.35001 0.35009 0.35018 0.35021 0.35079 0.36005 0.36115 0.38665 0.38907 0.40979 0.41723 0.41758 0.41917 0.42471 0.45597 0.45663 0.45710 0.45850 0.46024 0.46319 0.47940 RFO step: Lambda=-7.29609862D-09. 1 2 3 0.00598079 0.00001681 0.00000000 0.00000995 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D74 D75 D76 D77 D78 D79 D80 D81 2.81504 2.79547 2.81542 2.79553 2.89604 2.89621 2.67872 2.67227 2.67874 2.67227 2.90316 2.08115 2.09232 2.08119 2.09230 2.66569 2.07011 2.66569 2.07011 2.67268 2.06686 2.67269 2.06687 2.67532 2.07091 2.67533 2.07091 2.67022 2.07127 2.67021 2.07127 2.07114 2.07114 1.86197 1.86235 1.84976 1.89132 1.92550 1.92543 1.89133 1.97641 2.07156 2.12416 2.08743 2.07151 2.12423 2.08741 1.78394 1.86696 1.92689 2.00032 1.94742 1.93068 1.78419 1.86705 1.92677 2.00025 1.94733 1.93064 2.09869 2.08611 2.09835 2.09871 2.08608 2.09836 2.09566 2.07699 2.11050 2.09568 2.07693 2.11054 2.09690 2.09177 2.09452 2.09690 2.09178 2.09451 2.09944 2.08957 2.09417 2.09944 2.08957 2.09418 2.08821 2.09694 2.09804 2.08821 2.09694 2.09804 0.23045 2.29699 -1.81338 -0.57456 -2.68230 1.49915 0.22565 -1.81813 2.29228 -0.57158 -2.67940 1.50212 -2.98338 0.16801 -0.96553 2.18586 1.15759 -1.97421 -0.96509 2.18637 -2.98299 0.16847 1.15806 -1.97366 -3.14119 0.00913 -0.00919 3.14113 3.13565 -0.01499 0.00394 3.13649 -3.14116 0.00915 -0.00922 3.14109 3.13564 -0.01494 0.00400 3.13661 0.70055 2.71339 -1.35856 2.71315 -1.55719 0.65405 -1.35860 0.65424 2.86548 0.00928 -3.13492 -3.14110 -0.00212 0.00927 -3.13495 -3.14110 -0.00213 0.00120 -3.14118 -3.13117 0.00964 0.00116 -3.14120 -3.13127 0.00955 -0.00408 3.13704 3.14013 -0.00193 -0.00406 3.13705 3.14016 -0.00191 -0.00115 3.14091 3.14123 0.00010 -0.00115 3.14093 3.14121 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00005 0.00013 -0.00005 0.00002 0.00002 0.00007 -0.00005 0.00007 -0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00006 0.00002 0.00006 -0.00003 0.00006 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00010 0.00010 -0.00015 0.00010 -0.00009 -0.00009 0.00010 0.00012 -0.00024 0.00027 -0.00002 -0.00023 0.00026 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00010 0.00001 -0.00010 0.00010 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00003 0.00002 0.00005 0.00007 -0.00003 -0.00002 -0.00017 0.00005 0.00007 0.00010 -0.00557 -0.00629 -0.00574 -0.00646 -0.00561 -0.00633 -0.00575 -0.00647 -0.00557 -0.00629 -0.00560 -0.00632 -0.00074 -0.00095 -0.00004 -0.00024 0.00073 0.00106 0.00000 0.00033 -0.00075 -0.00095 -0.00004 -0.00024 0.00073 0.00107 0.00000 0.00034 -0.00007 -0.00009 -0.00012 -0.00009 -0.00011 -0.00014 -0.00012 -0.00014 -0.00017 0.00000 -0.00004 0.00020 0.00016 0.00000 -0.00004 0.00020 0.00016 0.00008 0.00009 -0.00026 -0.00025 0.00007 0.00009 -0.00027 -0.00026 0.00008 0.00000 0.00012 0.00004 0.00008 0.00000 0.00012 0.00004 -0.00011 -0.00004 -0.00013 -0.00005 -0.00011 -0.00004 -0.00013 -0.00005 -0.00001 0.00002 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0.00012 0.00008 0.00006 -0.00005 -0.00007 -0.00010 -0.00004 0.00004 0.00010 0.00002 0.00004 0.00001 0.00005 0.00006 0.00003 0.00001 0.00003 0.00000 0.00008 -0.00003 0.00011 0.00001 0.00008 -0.00002 0.00010 0.00000 -0.00005 0.00005 -0.00014 -0.00003 -0.00006 0.00005 -0.00012 -0.00002 -0.00009 -0.00005 0.00001 0.00005 -0.00010 -0.00005 0.00000 0.00005 0.00008 0.00004 -0.00002 -0.00007 0.00009 0.00004 -0.00002 -0.00006 0.00012 -0.00003 0.00012 -0.00003 -0.00004 -0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00007 -0.00013 0.00010 -0.00013 -0.00013 0.00011 0.00015 -0.00023 0.00027 -0.00004 -0.00022 0.00027 -0.00004 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00005 0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00010 0.00001 -0.00011 0.00010 0.00001 -0.00011 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00024 -0.00006 0.00006 0.00007 0.00010 0.00005 0.00007 -0.00011 -0.00002 0.00000 0.00003 -0.00597 -0.00659 -0.00614 -0.00675 -0.00599 -0.00660 -0.00595 -0.00654 -0.00579 -0.00638 -0.00580 -0.00639 -0.00069 -0.00093 -0.00009 -0.00032 0.00066 0.00107 0.00004 0.00045 -0.00066 -0.00089 -0.00009 -0.00031 0.00063 0.00103 0.00004 0.00044 -0.00004 -0.00005 -0.00011 -0.00004 -0.00005 -0.00011 -0.00011 -0.00011 -0.00018 0.00008 -0.00007 0.00031 0.00017 0.00008 -0.00007 0.00030 0.00016 0.00002 0.00014 -0.00040 -0.00028 0.00002 0.00014 -0.00039 -0.00027 -0.00002 -0.00005 0.00013 0.00010 -0.00002 -0.00005 0.00012 0.00010 -0.00003 0.00000 -0.00015 -0.00012 -0.00003 0.00000 -0.00014 -0.00012 2.81515 2.79544 2.81554 2.79549 2.89600 2.89616 2.67876 2.67226 2.67878 2.67226 2.90317 2.08116 2.09232 2.08120 2.09230 2.66565 2.07014 2.66565 2.07014 2.67271 2.06684 2.67272 2.06686 2.67533 2.07091 2.67535 2.07091 2.67020 2.07127 2.67020 2.07127 2.07114 2.07114 1.86205 1.86242 1.84963 1.89143 1.92538 1.92530 1.89144 1.97656 2.07133 2.12443 2.08739 2.07128 2.12450 2.08737 1.78395 1.86696 1.92694 2.00031 1.94744 1.93063 1.78420 1.86705 1.92682 2.00023 1.94735 1.93059 2.09873 2.08617 2.09825 2.09875 2.08614 2.09827 2.09567 2.07688 2.11060 2.09569 2.07683 2.11063 2.09688 2.09177 2.09453 2.09688 2.09178 2.09452 2.09945 2.08956 2.09418 2.09944 2.08956 2.09419 2.08820 2.09694 2.09804 2.08820 2.09694 2.09804 0.23039 2.29675 -1.81344 -0.57450 -2.68224 1.49926 0.22571 -1.81806 2.29217 -0.57160 -2.67941 1.50215 -2.98936 0.16142 -0.97167 2.17911 1.15160 -1.98081 -0.97104 2.17983 -2.98878 0.16210 1.15226 -1.98005 3.14130 0.00820 -0.00927 3.14081 3.13631 -0.01392 0.00398 3.13694 3.14137 0.00827 -0.00930 3.14078 3.13627 -0.01390 0.00404 3.13705 0.70050 2.71334 -1.35867 2.71311 -1.55724 0.65394 -1.35871 0.65413 2.86530 0.00936 -3.13499 -3.14078 -0.00195 0.00935 -3.13501 -3.14080 -0.00197 0.00122 -3.14104 -3.13157 0.00936 0.00117 -3.14107 -3.13167 0.00928 -0.00410 3.13699 3.14026 -0.00184 -0.00408 3.13700 3.14028 -0.00182 -0.00118 3.14091 3.14108 -0.00002 -0.00117 3.14093 3.14107 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.020128 0.005980 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.823228e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 3 7 4 5 8 10 9 11 7 18 19 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.4897 1.4793 1.4899 1.4793 1.5325 1.5326 1.4175 1.4141 1.4175 1.4141 1.5363 1.1013 1.1072 1.1013 1.1072 1.4106 1.0955 1.4106 1.0955 1.4143 1.0937 1.4143 1.0937 1.4157 1.0959 1.4157 1.0959 1.413 1.0961 1.413 1.0961 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 1 1 1 2 2 4 3 3 8 3 3 9 1 1 1 7 7 18 2 2 2 6 6 20 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 4 5 4 5 5 8 10 10 9 11 11 7 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 106.6832 106.7049 105.9834 108.3647 110.3232 110.3191 108.3655 113.2399 118.6915 121.7052 119.601 118.6887 121.7093 119.5996 102.2121 106.9687 110.4029 114.6099 111.5788 110.6199 102.2267 106.9743 110.3956 114.6056 111.574 110.6175 120.2463 119.5254 120.2264 120.2471 119.5236 120.2274 120.0725 119.0027 120.9228 120.0735 118.9996 120.9249 120.1434 119.8494 120.007 120.1433 119.85 120.0065 120.2893 119.7234 119.9873 120.2889 119.7235 119.9877 119.6455 120.1458 120.2088 119.6455 120.1458 120.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 6 6 6 3 3 3 7 7 7 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 1 18 18 18 19 19 19 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 4 5 7 18 19 1 4 5 6 20 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 2 20 21 2 20 21 2 20 21 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 13.2041 131.6079 -103.8989 -32.92 -153.6847 85.8951 12.9288 -104.1711 131.3379 -32.7492 -153.5186 86.0649 -170.9354 9.6262 -55.3209 125.2406 66.3248 -113.1137 -55.2955 125.2698 -170.9126 9.6527 66.3522 -113.0825 180.0231 0.5231 -0.5263 179.9736 179.6595 -0.8588 0.226 179.7077 180.025 0.5244 -0.528 179.9714 179.6591 -0.8558 0.2294 179.7145 40.1384 155.4658 -77.8398 155.4522 -89.2204 37.4741 -77.8423 37.4851 164.1796 0.5317 -179.6179 -179.9717 -0.1214 0.531 -179.6191 -179.972 -0.1221 0.0689 -179.9761 -179.4027 0.5523 0.0662 -179.9777 -179.4088 0.5473 -0.2339 179.7393 179.916 -0.1108 -0.2323 179.74 179.918 -0.1097 -0.0661 179.9608 179.9791 0.0059 -0.0659 179.9618 179.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320798 0.000000 1.447060 1.447066 0.000000 2.402336 2.428208 1.515614 0.000000 2.428250 2.402381 1.515629 2.530575 0.000000 1.445985 2.364658 2.372932 3.459837 3.373598 0.000000 2.364636 1.445988 2.372962 3.373999 3.459533 1.531336 0.000000 3.638843 2.790612 2.523493 1.400583 3.377446 4.427696 3.880869 0.000000 2.790684 3.638902 2.523508 3.377429 1.400585 3.880378 4.427349 4.453778 0.000000 2.782864 3.681649 2.524660 1.400618 3.342084 4.032283 4.369093 2.429875 3.686319 0.000000 3.681679 2.782900 2.524675 3.342106 1.400621 4.368642 4.031887 3.686369 2.429881 4.373607 0.000000 4.761879 4.164107 3.807555 2.419816 4.597791 5.616449 5.144786 1.397510 5.513327 2.800649 4.891646 0.000000 4.164183 4.761946 3.807576 4.597788 2.419823 5.144190 5.615994 5.513346 1.397516 4.891606 2.800658 6.509607 0.000000 4.146274 4.805494 3.808390 2.419846 4.572190 5.310942 5.521371 2.800529 4.916062 1.397646 5.427444 2.424023 5.993837 0.000000 4.805541 4.146323 3.808410 4.572214 2.419852 5.520803 5.310449 4.916121 2.800536 5.427441 1.397651 5.993887 2.424029 6.419318 0.000000 4.965385 4.998978 4.308520 2.793032 5.087280 5.987714 5.846757 2.422774 5.705717 2.422875 5.643357 1.398981 6.717628 1.398902 6.665289 0.000000 4.999042 4.965447 4.308543 5.087293 2.793039 5.846125 5.987196 5.705760 2.422780 5.643336 2.422883 6.717658 1.398983 6.665266 1.398905 7.144401 0.000000 2.030892 3.224416 3.160853 3.912789 4.310197 1.101996 2.228178 4.880927 4.705515 4.220107 5.385265 5.904431 6.013725 5.372172 6.557927 6.115036 6.826329 0.000000 2.056469 2.998810 2.991010 4.287369 3.557244 1.102996 2.218522 5.307757 3.823434 4.832401 4.496165 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85938 0.93771 0.92273 1.37324 0.95211 1.11622 0.47480 0.16309 0.36385 1.13231 0.85938 0.93771 0.92273 1.37316 0.95222 1.11620 0.47470 0.16322 0.36383 1.17452 0.81355 0.75299 0.62165 0.96204 0.83489 0.68125 0.09467 -0.00756 0.05747 1.17435 0.81382 0.75780 0.37739 0.85050 0.82388 0.93642 -0.05129 0.08957 -0.18999 1.17435 0.81382 0.75780 0.37740 0.85078 0.82360 0.93641 -0.05216 0.09048 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0.26093 0.51553 0.25272 0.51733 0.26093 0.51522 0.22633 0.51522 0.22634 0.51567 0.23087 0.51567 0.23086 0.51991 0.25221 0.51991 0.25221 0.51986 0.25240 0.51986 0.25240 0.51975 0.25051 0.51975 0.25051 0.0009 1.7303 0.0000 1.7303 -93.6739 -89.0883 -92.6799 0.0028 -0.5727 0.0005 -1.8599 2.7257 -0.8659 0.0028 -0.5727 0.0005 -0.1070 53.5775 0.0002 0.1687 -37.6214 -0.0042 -0.0032 -11.2822 0.0012 -1.7529 -2829.5403 -1385.9745 -701.6220 1.1357 -18.9201 0.7954 0.0139 -7.9148 0.0352 -659.6280 -551.7387 -364.3674 0.0363 2.9420 0.2520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379280 0.000000 1.489654 1.489854 0.000000 2.450759 2.480722 1.532520 0.000000 2.480692 2.451003 1.532606 2.559501 0.000000 1.479300 2.347593 2.381731 3.550643 3.322336 0.000000 2.347330 1.479328 2.382249 3.325515 3.549088 1.536284 0.000000 3.769930 2.996063 2.538476 1.417519 3.172231 4.696536 4.115940 0.000000 2.995862 3.770140 2.538524 3.172458 1.417530 4.112218 4.694972 3.884794 0.000000 2.761798 3.624951 2.574138 1.414104 3.613534 3.990998 4.054010 2.447313 3.813742 0.000000 3.625143 2.762119 2.574267 3.613344 1.414106 4.050485 3.988580 3.813195 2.447308 4.854004 0.000000 4.895859 4.324587 3.843203 2.452280 4.477759 5.891241 5.298661 1.410625 4.959535 2.826626 5.146280 0.000000 4.324480 4.896099 3.843270 4.477921 2.452296 5.294152 5.888955 4.959409 1.410621 5.146815 2.826624 5.965766 0.000000 4.172305 4.784613 3.868334 2.450382 4.800201 5.349918 5.255170 2.823024 4.902362 1.414321 5.958372 2.445368 6.119964 0.000000 4.784789 4.172615 3.868465 4.800080 2.450403 5.250812 5.346973 4.901837 2.823027 5.958504 1.414328 6.119444 2.445373 6.993342 0.000000 5.061298 5.071583 4.367743 2.835602 5.156417 6.168911 5.786390 2.449452 5.395030 2.452108 6.084865 1.415717 6.485332 1.413017 7.067455 0.000000 5.071632 5.061580 4.367848 5.156438 2.835622 5.781596 6.166041 5.394683 2.449453 6.085217 2.452107 6.485049 1.415724 7.067732 1.413016 7.247943 0.000000 2.086173 3.324765 3.287242 4.214069 4.308212 1.101297 2.232077 5.445995 4.923577 4.328650 5.129688 6.511555 6.125338 5.615468 6.296814 6.588181 6.730946 0.000000 2.134535 2.759788 2.856343 4.258891 3.308786 1.107208 2.199376 5.328050 4.057180 4.843571 3.784756 6.619800 5.023275 6.240098 4.811162 7.012382 5.351432 1.815930 0.000000 3.324577 2.086286 3.287164 4.310897 4.211036 2.232042 1.101318 4.926907 5.442775 5.133094 4.324212 6.129796 6.507121 6.301326 5.610025 6.735906 6.582800 2.827956 2.489257 0.000000 2.759415 2.134461 2.858295 3.314872 4.259445 2.199308 1.107198 4.064468 5.328885 3.791103 4.843081 5.031816 6.620032 4.818950 6.239265 5.360206 7.011913 2.489183 3.112158 1.815913 0.000000 4.150802 2.800200 2.721400 2.177127 3.049052 4.874016 4.129335 1.095457 3.986658 3.437738 3.267516 2.178470 4.886645 3.918472 4.318085 3.443456 5.028434 5.759407 5.341730 4.746959 4.263275 0.000000 2.799773 4.150928 2.721372 3.049431 2.177118 4.126331 4.873164 3.986888 1.095457 3.268288 3.437725 4.887056 2.178478 4.318894 3.918477 5.029082 3.443467 4.744480 4.257051 5.757228 5.343243 4.369962 0.000000 2.348539 3.892043 2.771704 2.166966 3.815548 3.581123 4.009152 3.433070 3.860062 1.093735 5.157424 3.920252 5.216686 2.187785 6.238659 3.448123 6.268389 3.707947 4.440919 5.109561 3.780841 4.332869 3.138141 0.000000 3.892327 2.348825 2.771792 3.815154 2.166940 4.006544 3.578837 3.859281 3.433055 5.157155 1.093742 5.215857 3.920257 6.238211 2.187820 6.267712 3.448144 5.106910 3.776488 3.703800 4.440008 3.137170 4.332835 5.522644 0.000000 5.881087 5.012933 4.712628 3.443862 5.200222 6.801378 6.070948 2.174774 5.725672 3.922498 5.647142 1.095878 6.588452 3.439401 6.517211 2.181050 6.948765 7.473099 7.482153 6.795995 5.816706 2.507545 5.770344 5.016101 5.630969 0.000000 5.012765 5.881311 4.712682 5.200464 3.443881 6.066419 6.799193 5.725652 2.174777 5.647817 3.922497 6.588601 1.095878 6.517930 3.439402 6.949240 2.181052 6.791434 5.808083 7.468749 7.482569 5.770021 2.507568 5.631944 5.016107 7.222747 0.000000 4.787578 5.707814 4.748742 3.441336 5.687902 5.953267 6.003655 3.919085 5.636400 2.176897 6.921843 3.439875 6.834003 1.096067 7.926569 2.178566 7.893379 6.044114 6.877461 7.069688 5.487558 5.014530 4.897727 2.519870 7.246944 4.346975 7.106448 0.000000 5.708057 4.787885 4.748878 5.687708 3.441353 5.999353 5.950073 5.635762 3.919089 6.921881 2.176904 6.833316 3.439883 7.926439 1.096067 7.892939 2.178568 7.065008 5.480164 6.038223 6.876160 4.896806 5.014535 7.247315 2.519917 7.105522 4.346979 8.896887 0.000000 6.124140 6.131307 5.463701 3.931600 6.216337 7.224962 6.816000 3.442607 6.385583 3.445672 7.113354 2.182641 7.407804 2.180885 8.041104 1.095998 8.177432 7.591092 8.091829 7.748244 6.316513 4.349486 5.981819 4.356430 7.290540 2.514184 7.798330 2.512295 8.842189 0.000000 6.131364 6.124423 5.463805 6.216358 3.931620 6.810953 7.221857 6.385220 3.442608 7.113731 3.445673 7.407497 2.182647 8.041412 2.180882 8.177435 1.095998 7.742839 6.307422 7.585265 8.091148 5.981139 4.349499 7.291264 4.356459 7.797805 2.514184 8.842683 2.512298 9.060409 0.000000 0.6544801 0.3904703 0.3088377 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7910 LenP2D= 26490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.208945130623 -729.292536038464 -0.083590907841 -729.435338521329 -0.142802482864 -729.439183568044 -0.003845046715 -729.447339215181 -0.008155647138 -729.448130892092 -0.000791676911 -729.448160849959 -0.000029957866 -729.448164167852 -0.000003317894 -729.447897539802 0.000266628050 -729.447898900279 -0.000001360477 -729.447898798522 0.000000101757 -729.447898990416 -0.000000191895 -729.447898995781 -0.000000005365 -729.447898996696 -0.000000000915 -729.447898996785 -0.000000000088 -729.447898996784 0.000000000001 -729.447898997 16 7.265683416500e+02 -4.039060009302e+03 1.413570365507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60637490e-04 6.80733704e-01 -2.24129269e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005458523 -0.009443250 0.017721034 -0.005455501 -0.009427224 -0.017721053 -0.000013241 -0.005886006 0.000001172 -0.004218978 0.002573493 -0.000534426 0.004226969 0.002560596 0.000535783 -0.004290852 0.008646010 0.010594003 0.004307093 0.008635558 -0.010596743 -0.003713746 0.001368745 -0.007970804 0.003714030 0.001359228 0.007968014 -0.003829301 0.000622187 0.007853736 0.003827325 0.000610678 -0.007850754 0.004004708 -0.002079623 -0.007563816 -0.004009460 -0.002066975 0.007562103 0.002680260 -0.002159116 0.008134796 -0.002685957 -0.002152656 -0.008132734 0.009279952 -0.006402065 -0.000262485 -0.009294685 -0.006375496 0.000262454 -0.001748626 0.006831394 -0.002838651 -0.001126437 0.006692352 -0.002641477 0.001758393 0.006830364 0.002838227 0.001136571 0.006687093 0.002640550 -0.000934843 0.001206066 -0.001621929 0.000937908 0.001204517 0.001621331 -0.000893735 0.001007118 0.001828556 0.000897192 0.001005219 -0.001827969 0.002531665 -0.001340711 -0.004451918 -0.002534814 -0.001333751 0.004451847 0.002171794 -0.001611130 0.004519887 -0.002175626 -0.001605636 -0.004519202 0.004351345 -0.002984093 0.000065536 -0.004357924 -0.002972886 -0.000065071 0.017721053 0.005334714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.458700467207 -729.459117359372 -0.000416892165 -729.459117364822 -0.000000005450 -729.459118949563 -0.000001584740 -729.459250330849 -0.000131381286 -729.459251023631 -0.000000692782 -729.459250898405 0.000000125226 -729.459251103217 -0.000000204813 -729.459251116611 -0.000000013394 -729.459251116913 -0.000000000302 -729.459251116947 -0.000000000033 -729.459251116966 -0.000000000019 -729.459251117 12 7.257366000685e+02 -4.012117684175e+03 1.400616911600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775044 -18.774959 -10.010513 -9.955885 -9.955795 -9.911200 -9.911175 -9.903230 -9.903202 -9.902613 -9.902587 -9.902476 -9.902449 -9.901177 -9.901155 -9.899527 -9.899503 -0.987731 -0.900717 -0.780433 -0.769658 -0.723490 -0.672057 -0.670156 -0.669493 -0.665131 -0.586785 -0.579833 -0.539962 -0.538317 -0.536388 -0.507290 -0.472651 -0.463443 -0.453001 -0.430220 -0.419297 -0.408932 -0.402059 -0.391707 -0.379902 -0.373746 -0.372317 -0.369502 -0.367764 -0.362705 -0.323413 -0.317749 -0.317138 -0.303646 -0.301811 -0.301530 -0.291830 -0.277888 -0.233086 -0.224383 -0.224296 -0.220165 -0.216843 -0.205945 -0.045030 -0.038074 -0.031291 -0.027020 0.038246 0.054007 0.085476 0.099117 0.100605 0.104539 0.105798 0.108091 0.133960 0.135138 0.142165 0.142508 0.146840 0.148555 0.155198 0.155286 0.162786 0.174595 0.181469 0.183764 0.198229 0.204924 0.217686 0.219720 0.224301 0.239764 0.248170 0.250700 0.259851 0.270718 0.275143 0.279006 0.289044 0.291533 0.299425 0.306998 0.317369 0.323739 0.331574 0.334215 0.343359 0.344882 0.362288 0.362353 0.364784 0.368142 0.368628 0.381982 0.395504 0.400686 0.401191 0.407246 0.413500 0.416306 0.420305 0.434187 0.435149 0.441469 0.459990 0.467975 0.478676 0.484366 0.505820 0.511055 0.513119 0.543451 0.557127 0.563253 0.600550 0.619549 0.620229 0.628985 0.633182 0.642896 0.658452 0.670159 0.695688 0.718250 0.736542 0.748468 0.789473 0.811583 0.853878 0.864166 0.887580 0.901443 0.906927 0.920083 0.923134 0.940098 0.943080 0.973865 0.993954 1.003112 1.010025 1.034724 1.054992 1.057344 1.066402 1.084057 1.094857 1.132152 1.146037 1.146375 1.164553 1.189958 1.210060 1.265563 1.277651 1.304596 1.333624 1.345174 1.423648 1.502255 1.507314 1.756624 1.832664 22.278107 22.396199 22.473282 22.541445 22.560716 22.565172 22.579912 22.582450 22.644763 22.672349 22.674313 22.689421 22.694829 22.776168 22.793203 41.567965 41.580111 29.116805 29.116808 15.959385 15.959174 15.957481 15.952434 15.954950 15.956003 15.956126 15.955543 15.955554 15.956190 15.956233 15.954496 15.954517 15.954562 15.954629 2.242223 2.773743 1.504586 1.494313 1.566904 1.613749 1.625444 1.628393 1.711668 1.748738 1.574166 1.511615 1.485497 1.514248 1.585849 1.058710 1.280573 1.187042 1.313226 1.409423 1.492042 1.354736 1.390949 1.449364 1.389918 1.341478 1.232628 1.287698 1.280601 1.037909 1.634518 1.060085 1.375848 1.581277 1.516472 1.504568 2.255115 1.516387 1.397941 1.418230 1.588668 1.672757 1.688111 1.479868 1.400052 1.404781 1.493546 1.988619 2.221068 1.876888 1.177328 1.326733 1.270721 1.286699 1.373819 1.134574 1.152255 1.597805 1.372830 1.925766 1.316447 1.394254 1.350724 1.517805 1.350266 1.494657 1.602964 1.656033 1.413571 1.258046 1.021592 1.050412 1.288255 1.018031 1.253644 1.437260 1.313147 1.295243 1.308060 1.773188 1.569916 1.605378 1.668509 1.748843 2.274298 1.888661 1.371987 1.366901 1.344819 2.125327 2.170641 1.856051 1.627475 1.654222 1.496557 1.770206 1.856956 1.804927 1.426246 1.914451 1.734897 1.667748 1.738485 2.177703 1.814043 2.033821 1.943609 1.731756 2.255881 2.065666 2.265750 1.758510 1.908727 1.681002 1.621176 2.329888 2.605150 2.578184 2.788186 2.035371 2.850865 1.921840 2.205578 2.544732 2.602365 2.502962 2.253586 2.639388 2.714886 2.650356 2.895658 2.727830 2.649912 2.922394 2.953891 2.937593 2.905318 2.863882 2.913708 2.824884 3.018573 2.988582 3.029978 2.966341 2.905515 2.799754 2.910279 2.778340 2.856133 2.643350 2.638084 2.662914 2.613775 2.693127 2.839338 2.808935 3.198122 2.868224 2.731304 2.901894 2.932910 2.939141 5.364151 5.393428 57.410423 57.405251 57.407904 57.412173 57.405684 57.406273 57.383422 57.402417 57.403388 57.386967 57.398316 57.397606 57.398367 57.380044 57.385320 105.840322 105.845032 7.257366000685D+02 PT4622.400S 2018-03-30T10:27:05.000+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 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.295441 -0.295454 0.014534 0.417541 0.417510 -0.324656 -0.324614 -0.383153 -0.383147 -0.370804 -0.370810 -0.228309 -0.228310 -0.229221 -0.229212 -0.244005 -0.244002 0.231766 0.221744 0.231750 0.221746 0.258443 0.258441 0.253459 0.253471 0.227875 0.227876 0.227747 0.227748 0.229743 0.229744 0.00000 -9.91120 -9.91118 -9.90323 -9.90320 -9.90261 -9.90259 -9.90248 -9.90245 -9.90118 -9.90116 -9.89953 -9.89950 -0.98773 -0.90072 -0.78043 -0.76966 -0.72349 -0.67206 -0.67016 -0.66949 -0.66513 -0.58678 -0.57983 -0.53996 -0.53832 -0.53639 -0.50729 -0.47265 -0.46344 -0.45300 -0.43022 -0.41930 -0.40893 -0.40206 -0.39171 -0.37990 -0.37375 -0.37232 -0.36950 -0.36776 -0.36271 -0.32341 -0.31775 -0.31714 -0.30365 -0.30181 -0.30153 -0.29183 -0.27789 -0.23309 -0.22438 -0.22430 -0.22017 -0.21684 -0.20595 -0.04503 -0.03807 -0.03129 -0.02702 0.03825 0.05401 0.08548 0.09912 0.10061 0.10454 0.10580 0.10809 0.13396 0.13514 0.14217 0.14251 0.14684 0.14856 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85926 0.94693 0.93277 1.34841 0.95160 1.09611 0.46729 0.19409 0.35458 1.13244 0.85926 0.94693 0.93274 1.34870 0.95143 1.09596 0.46741 0.19404 0.35459 1.17462 0.81352 0.74753 0.67180 0.94436 0.81867 0.67420 0.09727 -0.01196 0.09100 1.17439 0.81387 0.75508 0.40859 0.85127 0.82965 0.91040 -0.05527 0.03837 -0.15957 1.17439 0.81387 0.75508 0.40861 0.85150 0.82935 0.91043 -0.05603 0.03955 -0.15974 1.17443 0.81417 0.75053 0.60632 0.95534 0.74473 0.88701 0.16996 0.09432 0.12217 1.17443 0.81417 0.75053 0.60622 0.95545 0.74457 0.88702 0.17005 0.09423 0.12206 1.17438 0.81400 0.75301 0.55352 0.88271 0.81659 0.91274 0.12850 0.14540 0.18852 1.17439 0.81400 0.75301 0.55353 0.88308 0.81613 0.91281 0.12791 0.14595 0.18855 1.17438 0.81403 0.75154 0.56369 0.86670 0.83260 0.91414 0.09047 0.19901 0.20934 1.17438 0.81403 0.75155 0.56367 0.86715 0.83207 0.91421 0.09001 0.19947 0.20929 1.17441 0.81414 0.75526 0.52201 0.86985 0.82731 0.90779 0.05438 0.19330 0.10332 1.17441 0.81414 0.75526 0.52202 0.87026 0.82685 0.90785 0.05392 0.19381 0.10323 1.17441 0.81414 0.75445 0.52256 0.87549 0.81977 0.90895 0.11238 0.12535 0.10983 1.17441 0.81414 0.75445 0.52255 0.87587 0.81933 0.90901 0.11163 0.12614 0.10976 1.17443 0.81416 0.75563 0.53592 0.88331 0.82685 0.89032 0.16799 0.18650 0.00766 1.17443 0.81416 0.75563 0.53593 0.88377 0.82634 0.89037 0.16780 0.18678 0.00756 0.51344 0.25431 0.51357 0.26734 0.51344 0.25443 0.51359 0.26736 0.51466 0.23936 0.51466 0.23933 0.51223 0.21377 0.51222 0.21378 0.51608 0.25917 0.51608 0.25916 0.51627 0.25964 0.51627 0.25963 0.51608 0.25722 0.51607 0.25721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.283474 -0.283492 -0.021020 0.433210 0.432991 -0.318964 -0.318718 -0.369360 -0.369354 -0.415901 -0.415816 -0.221782 -0.221754 -0.217333 -0.217310 -0.242775 -0.242773 0.232255 0.219088 0.232136 0.219056 0.245972 0.246008 0.273995 0.273994 0.224747 0.224754 0.224096 0.224102 0.226707 0.226716 0.00000 -2.20505470e-03 5.86823018e-01 5.85892315e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0056 1.4916 0.0015 1.4916 -92.6479 -86.8754 -95.4535 -0.0115 3.0240 0.0006 -0.9890 4.7836 -3.7946 -0.0115 3.0240 0.0006 -0.1931 53.5734 0.0035 0.1285 -37.4419 0.0417 -0.0402 -9.5983 -0.0261 8.2471 -2884.3667 -1425.5307 -670.4569 1.5237 -32.1666 1.1563 0.3305 -82.9913 0.1548 -687.9666 -565.5069 -361.7148 -0.1269 -65.7006 0.3950 0 -729.4592511 3.822E-9 5.958E-6 -0.7352877,3.5564607,-2.821173,-0.0085267,2.2482576,0.0004315 C01 [X(C15H14O2)] -0.0022051 0.586823 0.0005859 @ -0.000005720 -0.000010833 0.000003263 0.000000863 -0.000009223 -0.000004091 0.000000051 -0.000008510 0.000000654 0.000005915 0.000011103 -0.000004614 -0.000004388 0.000011966 0.000005878 -0.000000981 -0.000002308 -0.000005908 0.000002658 -0.000003031 0.000005362 -0.000012327 0.000011117 0.000006629 0.000012711 0.000011720 -0.000006270 0.000005001 -0.000009248 0.000010839 -0.000003318 -0.000011288 -0.000012010 0.000008797 0.000000757 -0.000000861 -0.000009378 0.000000439 0.000000421 -0.000003635 0.000004982 -0.000002014 0.000003975 0.000005154 0.000001918 -0.000007839 -0.000010191 -0.000007917 0.000007903 -0.000010489 0.000008592 0.000001417 0.000002831 0.000001819 0.000002623 0.000002278 0.000001868 -0.000000992 0.000002171 -0.000002369 -0.000002465 0.000002679 -0.000001631 0.000000668 -0.000006196 -0.000005618 -0.000000901 -0.000005240 0.000005651 0.000002830 0.000008359 -0.000007447 -0.000003780 0.000008803 0.000007246 -0.000004862 -0.000000622 -0.000003969 0.000004929 -0.000000459 0.000004280 0.000002785 -0.000000297 -0.000002206 -0.000002664 -0.000000681 0.000002271 0.000001752 0.000002232 -0.000002833 -0.000001628 0.000002026 0.000003065 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000283230 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10141.inp" -scrdir="/scratch/" chk=000283230-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 000283230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000060 0.089658 0.031175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.031284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.3049382189 198 464 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379280 0.000000 1.489654 1.489854 0.000000 2.450759 2.480722 1.532520 0.000000 2.480691 2.451003 1.532606 2.559500 0.000000 1.479300 2.347592 2.381731 3.550643 3.322335 0.000000 2.347330 1.479328 2.382250 3.325516 3.549088 1.536283 0.000000 3.769929 2.996063 2.538476 1.417519 3.172231 4.696535 4.115941 0.000000 2.995863 3.770141 2.538525 3.172458 1.417531 4.112218 4.694972 3.884794 0.000000 2.761798 3.624952 2.574139 1.414104 3.613534 3.990998 4.054010 2.447314 3.813743 0.000000 3.625142 2.762119 2.574266 3.613344 1.414106 4.050485 3.988579 3.813195 2.447308 4.854004 0.000000 4.895859 4.324587 3.843202 2.452280 4.477759 5.891240 5.298661 1.410625 4.959536 2.826626 5.146280 0.000000 4.324479 4.896099 3.843269 4.477920 2.452296 5.294151 5.888955 4.959408 1.410620 5.146815 2.826624 5.965766 0.000000 4.172304 4.784613 3.868334 2.450382 4.800201 5.349918 5.255170 2.823024 4.902362 1.414321 5.958372 2.445368 6.119963 0.000000 4.784788 4.172615 3.868464 4.800080 2.450402 5.250812 5.346973 4.901836 2.823027 5.958504 1.414329 6.119443 2.445373 6.993341 0.000000 5.061298 5.071583 4.367744 2.835603 5.156418 6.168911 5.786390 2.449452 5.395030 2.452108 6.084865 1.415717 6.485332 1.413018 7.067454 0.000000 5.071632 5.061581 4.367848 5.156438 2.835623 5.781596 6.166042 5.394683 2.449453 6.085218 2.452108 6.485049 1.415724 7.067732 1.413016 7.247944 0.000000 2.086173 3.324765 3.287242 4.214069 4.308212 1.101297 2.232077 5.445996 4.923577 4.328650 5.129688 6.511555 6.125337 5.615468 6.296814 6.588181 6.730946 0.000000 2.134536 2.759788 2.856343 4.258891 3.308787 1.107208 2.199375 5.328050 4.057181 4.843571 3.784756 6.619800 5.023275 6.240098 4.811163 7.012382 5.351433 1.815930 0.000000 3.324577 2.086286 3.287164 4.310898 4.211036 2.232041 1.101318 4.926907 5.442776 5.133095 4.324212 6.129796 6.507121 6.301327 5.610026 6.735906 6.582801 2.827957 2.489257 0.000000 2.759415 2.134460 2.858295 3.314873 4.259445 2.199307 1.107198 4.064468 5.328885 3.791103 4.843081 5.031816 6.620031 4.818951 6.239264 5.360206 7.011913 2.489184 3.112157 1.815913 0.000000 4.150801 2.800200 2.721399 2.177127 3.049052 4.874015 4.129335 1.095456 3.986659 3.437738 3.267516 2.178469 4.886645 3.918472 4.318085 3.443456 5.028435 5.759406 5.341730 4.746959 4.263274 0.000000 2.799773 4.150928 2.721372 3.049430 2.177119 4.126332 4.873164 3.986888 1.095458 3.268288 3.437725 4.887055 2.178477 4.318893 3.918476 5.029082 3.443467 4.744480 4.257052 5.757229 5.343243 4.369962 0.000000 2.348539 3.892044 2.771705 2.166966 3.815548 3.581123 4.009153 3.433071 3.860063 1.093736 5.157424 3.920252 5.216686 2.187785 6.238659 3.448123 6.268389 3.707947 4.440920 5.109561 3.780841 4.332869 3.138141 0.000000 3.892327 2.348825 2.771792 3.815154 2.166939 4.006544 3.578836 3.859281 3.433056 5.157155 1.093742 5.215857 3.920257 6.238212 2.187820 6.267713 3.448144 5.106910 3.776488 3.703800 4.440008 3.137171 4.332835 5.522644 0.000000 5.881087 5.012934 4.712628 3.443862 5.200222 6.801379 6.070949 2.174774 5.725673 3.922499 5.647142 1.095878 6.588452 3.439401 6.517211 2.181050 6.948766 7.473100 7.482153 6.795996 5.816706 2.507545 5.770344 5.016101 5.630970 0.000000 5.012765 5.881311 4.712681 5.200464 3.443880 6.066418 6.799193 5.725652 2.174776 5.647817 3.922497 6.588600 1.095878 6.517930 3.439401 6.949240 2.181052 6.791434 5.808083 7.468749 7.482569 5.770020 2.507568 5.631944 5.016106 7.222747 0.000000 4.787578 5.707815 4.748743 3.441336 5.687902 5.953267 6.003656 3.919086 5.636401 2.176897 6.921843 3.439876 6.834003 1.096067 7.926569 2.178566 7.893380 6.044114 6.877462 7.069688 5.487559 5.014530 4.897727 2.519871 7.246945 4.346975 7.106448 0.000000 5.708057 4.787886 4.748878 5.687709 3.441353 5.999353 5.950073 5.635762 3.919090 6.921881 2.176905 6.833316 3.439884 7.926439 1.096068 7.892939 2.178568 7.065008 5.480165 6.038223 6.876160 4.896807 5.014535 7.247316 2.519917 7.105523 4.346979 8.896888 0.000000 6.124139 6.131307 5.463701 3.931600 6.216336 7.224962 6.815999 3.442606 6.385583 3.445672 7.113353 2.182641 7.407803 2.180885 8.041103 1.095997 8.177432 7.591092 8.091828 7.748244 6.316513 4.349485 5.981819 4.356430 7.290540 2.514183 7.798330 2.512295 8.842189 0.000000 6.131364 6.124423 5.463805 6.216358 3.931620 6.810952 7.221857 6.385220 3.442608 7.113732 3.445673 7.407497 2.182648 8.041411 2.180882 8.177436 1.095998 7.742838 6.307422 7.585265 8.091148 5.981139 4.349499 7.291264 4.356459 7.797806 2.514184 8.842684 2.512298 9.060409 0.000000 C15H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31OOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6544801 0.3904703 0.3088377 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7910 LenP2D= 26490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.235218115976 -729.307375596233 -0.072157480257 -729.439627661878 -0.132252065645 -729.447950321937 -0.008322660058 -729.458007217176 -0.010056895240 -729.459147342460 -0.001140125283 -729.459188012726 -0.000040670266 -729.459192666114 -0.000004653388 -729.459207152523 -0.000014486410 -729.459208247715 -0.000001095192 -729.459208107107 0.000000140609 -729.459208342539 -0.000000235433 -729.459208347336 -0.000000004796 -729.459208347790 -0.000000000454 -729.459208347908 -0.000000000118 -729.459208347895 0.000000000013 -729.459208348 16 7.257366528655e+02 -4.012117648072e+03 1.400616848639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023939. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 2.98D+02 8.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 5.69D+01 1.58D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 3.21D-01 5.72D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 9.31D-05 1.00D-03. 68 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 2.03D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 2.19D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 8.67D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.842 0.003 144.448 14.066 0.018 143.550 310.541 0.025 241.287 48.459 0.064 311.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.200S 2018-03-30T10:35:39.000+02:00 -18.77505 -18.77496 -10.01052 -9.95588 -9.95579 -9.91120 -9.91118 -9.90323 -9.90321 -9.90261 -9.90259 -9.90248 -9.90245 -9.90118 -9.90115 -9.89953 -9.89950 -0.98773 -0.90072 -0.78043 -0.76965 -0.72349 -0.67206 -0.67016 -0.66949 -0.66513 -0.58678 -0.57983 -0.53997 -0.53832 -0.53639 -0.50729 -0.47265 -0.46344 -0.45300 -0.43022 -0.41930 -0.40893 -0.40206 -0.39171 -0.37990 -0.37375 -0.37232 -0.36950 -0.36777 -0.36270 -0.32341 -0.31775 -0.31714 -0.30365 -0.30181 -0.30153 -0.29183 -0.27789 -0.23309 -0.22438 -0.22430 -0.22017 -0.21684 -0.20595 -0.04503 -0.03807 -0.03129 -0.02702 0.03825 0.05401 0.08547 0.09913 0.10061 0.10454 0.10580 0.10809 0.13396 0.13514 0.14216 0.14251 0.14684 0.14856 0.15520 0.15529 0.16278 0.17461 0.18147 0.18378 0.19822 0.20493 0.21769 0.21973 0.22431 0.23977 0.24820 0.25071 0.25987 0.27072 0.27514 0.27900 0.28904 0.29152 0.29942 0.30698 0.31735 0.32374 0.33159 0.33419 0.34337 0.34490 0.36228 0.36235 0.36479 0.36816 0.36864 0.38197 0.39553 0.40069 0.40119 0.40728 0.41351 0.41633 0.42028 0.43421 0.43513 0.44148 0.45995 0.46797 0.47867 0.48436 0.50582 0.51105 0.51304 0.54340 0.55715 0.56315 0.60057 0.61954 0.62021 0.62895 0.63316 0.64289 0.65853 0.67022 0.69571 0.71823 0.73654 0.74838 0.78947 0.81158 0.85386 0.86417 0.88758 0.90142 0.90692 0.92008 0.92314 0.94010 0.94309 0.97386 0.99393 1.00310 1.01002 1.03471 1.05501 1.05737 1.06643 1.08404 1.09487 1.13218 1.14603 1.14637 1.16455 1.18996 1.21006 1.26556 1.27766 1.30459 1.33362 1.34518 1.42366 1.50226 1.50732 1.75664 1.83266 22.27811 22.39620 22.47329 22.54144 22.56072 22.56518 22.57992 22.58245 22.64476 22.67234 22.67431 22.68943 22.69483 22.77617 22.79320 41.56796 41.58011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.283503 -0.283525 -0.021043 0.433022 0.432801 -0.318864 -0.318609 -0.369350 -0.369344 -0.415572 -0.415480 -0.221831 -0.221802 -0.217380 -0.217359 -0.242731 -0.242729 0.232229 0.219054 0.232112 0.219018 0.245970 0.246004 0.273907 0.273904 0.224749 0.224755 0.224113 0.224119 0.226679 0.226687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.283503 -0.283525 -0.021043 0.433022 0.432801 0.132419 0.132521 -0.123380 -0.123339 -0.141666 -0.141576 0.002918 0.002953 0.006732 0.006760 -0.016053 -0.016042 0.00000 -3.31263967e-03 5.86813592e-01 8.50949393e-04 1.84841899e+02 2.70657591e-03 1.44447846e+02 1.40663650e+01 1.80352514e-02 1.43550013e+02 -2.8193 -0.0005 0.0006 0.0007 3.5129 11.3759 15.8298 20.6445 42.0318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7391 20.5920 40.7603 56.7424 129.3662 170.0293 184.6034 241.9119 279.4790 306.4722 316.0325 350.4316 399.8508 400.1712 433.8627 502.5159 526.8011 605.7064 615.2760 617.6124 631.7479 658.0366 700.2707 702.6243 705.4121 758.4374 775.7478 855.1752 856.0754 865.0599 888.8048 912.6782 912.7379 928.4693 939.9989 961.5018 980.8683 981.6882 984.2570 990.2943 990.3761 998.3547 998.5207 1021.5196 1029.0541 1043.6182 1079.2630 1086.4714 1108.4827 1165.8582 1171.1951 1171.6444 1183.1379 1183.5564 1192.4669 1219.1986 1235.7892 1310.8740 1316.2310 1321.3309 1330.8944 1381.8466 1383.9023 1431.9760 1435.7145 1470.0080 1474.1641 1478.4145 1478.9791 1591.6164 1593.9792 1610.4449 1612.1583 2993.9831 2999.1863 3096.0679 3104.1552 3122.8472 3122.8862 3133.0980 3133.2591 3146.8556 3146.8567 3159.8787 3159.9490 3171.8262 3171.9938 3.7801 3.7972 3.3499 5.1039 4.6190 3.0749 4.7218 3.3045 4.0741 6.5656 4.8703 5.2581 2.8502 2.8507 4.7409 4.3786 3.5456 2.7985 6.4186 4.4367 5.7592 6.5815 7.3535 1.8484 1.6909 1.7890 1.9939 1.2526 1.2919 2.5678 3.6728 3.2121 3.4649 1.6456 1.9664 3.1509 1.3920 1.4803 2.7007 5.8037 6.1128 1.3294 1.3308 3.1866 2.0270 2.9494 1.5793 1.5611 1.6989 1.1383 1.0535 1.0557 1.1153 1.2807 1.4881 2.1429 4.2732 1.3242 1.3140 1.2687 1.2351 9.3042 9.6603 2.1967 2.2318 1.0883 1.0997 2.2496 2.3034 6.3462 6.4345 6.1236 6.0955 1.0688 1.0600 1.0993 1.1050 1.0847 1.0846 1.0886 1.0887 1.0939 1.0939 1.0977 1.0979 1.0970 1.0972 0.0006 0.0009 0.0033 0.0097 0.0455 0.0524 0.0948 0.1139 0.1875 0.3633 0.2866 0.3804 0.2685 0.2690 0.5258 0.6515 0.5797 0.6049 1.4316 0.9971 1.3543 1.6791 2.1246 0.5376 0.4957 0.6063 0.7069 0.5397 0.5578 1.1321 1.7095 1.5764 1.7007 0.8358 1.0237 1.7163 0.7891 0.8405 1.5415 3.3534 3.5326 0.7807 0.7817 1.9592 1.2647 1.8926 1.0839 1.0857 1.2299 0.9116 0.8514 0.8538 0.9198 1.0570 1.2467 1.8767 3.8450 1.3407 1.3413 1.3050 1.2890 10.4676 10.9007 2.6540 2.7104 1.3856 1.4080 2.8970 2.9685 9.4720 9.6324 9.3572 9.3341 5.6448 5.6179 6.2084 6.2734 6.2322 6.2323 6.2957 6.2970 6.3821 6.3821 6.4578 6.4589 6.5026 6.5042 0.0353 0.5470 8.9221 0.3131 2.1880 0.1697 1.6215 1.4530 0.1025 13.0221 0.5991 1.4016 0.2329 0.2281 6.1221 3.6189 14.8070 4.5365 0.0951 2.0889 37.7480 0.6177 7.7716 44.6565 64.4945 57.2482 56.5611 0.0419 0.5994 1.2025 41.3887 20.4921 30.5997 30.5823 7.0193 0.0947 1.0893 2.3491 6.8775 0.0718 0.9877 0.2019 4.5187 76.3721 8.7776 97.3362 1.0092 10.7618 1.8226 0.1019 0.7152 0.2601 11.2499 37.8313 32.1642 22.4268 58.7052 0.0319 5.6427 2.6440 3.0142 0.0390 1.5825 2.5971 22.0784 5.4834 1.3605 4.7864 12.3065 0.0619 1.0264 2.1281 0.0792 62.9907 62.0525 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