Gaussian 09 GINC-KIMIK2080 CBGUSER 000256028 EM64L-G09RevD.01 12-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 200.14859999999993 0 1 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1758.inp" -scrdir="/scratch/" chk=000256028.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 000256028 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 16 16 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 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 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 1.0078250 1.0078250 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 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 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 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 8 4 6 8 17 5 18 19 7 20 21 9 10 11 22 23 12 24 13 25 26 27 28 14 29 14 30 31 16 32 33 34 35 36 1.3754 1.4624 1.2078 1.5424 1.5123 1.5211 1.1251 1.5328 1.1096 1.1087 1.535 1.1083 1.1073 1.403 1.4026 1.5268 1.1082 1.1077 1.3965 1.0937 1.3979 1.0884 1.0959 1.096 1.0961 1.3989 1.0891 1.3981 1.0887 1.0881 1.5148 1.1051 1.1045 1.0961 1.1008 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 8 3 3 3 5 5 18 4 4 4 7 7 20 3 3 9 5 5 5 11 11 22 1 1 2 6 6 12 6 6 13 7 7 7 26 26 27 9 9 14 10 10 14 12 12 13 1 1 1 16 16 32 15 15 15 34 34 35 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 8 17 8 17 17 5 18 19 18 19 19 7 20 21 20 21 21 9 10 10 11 22 23 22 23 23 2 3 3 12 24 24 13 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 16 32 33 32 33 33 34 35 36 35 36 36 118.3566 110.708 109.1432 108.8548 110.5325 109.5153 108.0273 111.9483 109.6612 108.8436 110.3714 110.1381 105.6756 111.224 110.1618 110.173 109.7401 109.8313 105.5577 120.9291 119.33 119.7295 111.6243 109.8543 109.9509 109.6846 109.713 105.8502 122.1917 107.9548 129.8523 120.0328 119.8061 120.1561 119.9811 120.3233 119.6957 111.6905 111.1419 111.636 107.3903 107.3945 107.3536 120.2096 119.7704 120.0199 120.223 119.7882 119.9888 119.8239 120.0772 120.0988 109.8144 100.9142 108.5001 113.3239 112.635 110.9324 111.4795 111.05 111.5812 107.4419 107.8411 107.2354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 15 15 8 8 8 6 6 6 8 8 8 17 17 17 4 4 8 8 17 17 4 4 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 10 10 3 3 9 9 5 5 5 22 22 22 23 23 23 6 6 24 24 6 6 25 25 9 9 29 29 10 10 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 3 16 32 33 5 18 19 5 18 19 5 18 19 9 10 9 10 9 10 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 34 35 36 34 35 36 34 35 36 1.0335 -178.5892 77.4167 -162.7106 -46.0828 168.5572 -68.5875 46.5696 -69.5632 53.2921 168.4492 48.1278 170.9831 -73.8598 73.0601 -105.7031 -48.0006 133.2362 -166.9048 14.332 119.0671 -60.5169 -118.9473 61.4687 0.8561 -178.7279 179.2031 57.2938 -58.7644 56.7515 -65.1578 178.7839 -59.5537 178.5371 62.4788 179.5887 -58.5147 57.5892 -58.2574 63.6392 179.7431 57.3582 179.2548 -64.6413 -178.7368 2.0815 0.0216 -179.1602 178.6899 -1.3319 -0.0883 179.8898 -60.0037 -179.9166 60.2538 178.0019 58.089 -61.7406 62.1327 -57.7802 -177.6098 0.0957 -179.8196 179.2745 -0.6407 0.0383 179.9724 -179.94 -0.0059 -0.1458 179.9686 179.7692 -0.1164 0.0787 179.9643 -179.8553 0.0303 171.9706 -68.2551 51.3259 59.9763 179.7506 -60.6684 -66.9877 52.7866 172.3676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8477 LenP2D= 27426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00278 0.00298 0.00334 0.00410 0.00476 0.00568 0.00796 0.01483 0.02047 0.02074 0.02088 0.02095 0.02107 0.02112 0.02115 0.02116 0.02122 0.03493 0.03500 0.03572 0.04103 0.04620 0.04734 0.04808 0.04820 0.04964 0.05133 0.05489 0.05531 0.05569 0.05616 0.05849 0.06174 0.08283 0.08344 0.08385 0.11626 0.12137 0.12243 0.12304 0.13779 0.15395 0.15449 0.15981 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16035 0.16065 0.16130 0.17512 0.21416 0.21933 0.21962 0.22000 0.22032 0.22451 0.23487 0.23615 0.24485 0.25189 0.26749 0.28901 0.29146 0.29541 0.29845 0.30379 0.30798 0.31123 0.32069 0.32725 0.32776 0.32800 0.32847 0.32880 0.33015 0.33123 0.33360 0.33668 0.34048 0.34105 0.34127 0.34176 0.34362 0.34535 0.34928 0.34975 0.35026 0.35179 0.36408 0.41674 0.41805 0.45312 0.45818 0.45905 0.46769 0.49740 0.86980 RFO step: Lambda=-3.30476743D-08. 1 2 3 0.00145219 0.00000126 0.00000000 0.00000087 0.00000013 0.00000013 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 R34 R35 R36 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 A57 A58 A59 A60 A61 A62 A63 A64 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 D82 D83 D84 D85 D86 2.63710 2.83062 2.37033 2.94040 2.90253 2.89183 2.08776 2.91818 2.09210 2.09329 2.92087 2.09627 2.09834 2.68217 2.67744 2.91754 2.09521 2.09626 2.66832 2.07152 2.67157 2.07292 2.09124 2.08912 2.09078 2.67359 2.07118 2.67123 2.07109 2.07087 2.89341 2.08188 2.08663 2.08991 2.08409 2.08578 2.03469 1.94624 1.92658 1.90834 1.91551 1.89473 1.87059 1.98426 1.89643 1.88214 1.91369 1.91550 1.86804 1.96375 1.91370 1.91399 1.90273 1.90616 1.86061 2.11068 2.09619 2.07589 1.97021 1.90368 1.90583 1.91279 1.91228 1.85551 2.15204 1.93439 2.19655 2.10160 2.08516 2.09631 2.10623 2.08531 2.09165 1.93738 1.94624 1.93704 1.88123 1.87813 1.88104 2.10034 2.08969 2.09316 2.09585 2.09166 2.09567 2.08643 2.09857 2.09818 1.93281 1.80657 1.89217 1.95771 1.94373 1.92533 1.91471 1.93280 1.93618 1.88791 1.88868 1.90237 -0.02133 3.09964 1.51354 -2.66838 -0.62377 3.01850 -1.12860 0.89046 -1.13062 1.00547 3.02453 0.92304 3.05912 -1.20500 1.15592 -1.95398 -0.98450 2.18878 -3.02380 0.14948 2.39132 -0.77154 -1.73983 1.38049 0.31456 -2.84830 -3.11139 1.05116 -0.98618 1.04526 -1.07537 -3.11271 -1.00195 -3.12259 1.12326 3.13554 -1.01696 1.00396 -1.02078 1.10991 3.13083 1.00588 3.13657 -1.12570 -3.10459 0.05269 0.00568 -3.12023 3.10201 -0.04052 -0.00852 3.13213 -1.04059 -3.13849 1.04726 3.11703 1.01913 -1.07831 1.08736 -1.01054 -3.10797 0.00091 -3.13864 3.12672 -0.01283 0.00477 -3.13994 -3.13588 0.00259 -0.00474 3.14048 3.13480 -0.00316 0.00192 3.13988 -3.13654 0.00142 3.05690 -1.14363 0.97117 1.04821 3.13088 -1.03751 -1.11932 0.96334 3.07814 0.00007 -0.00002 -0.00002 0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 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 0.00000 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 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00011 0.00001 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-0.00088 -0.00094 -0.00097 0.00017 0.00018 0.00028 0.00003 0.00003 0.00013 -0.00002 -0.00001 0.00009 -0.00149 -0.00187 -0.00137 -0.00175 -0.00135 -0.00173 -0.00093 -0.00110 -0.00087 -0.00104 -0.00086 -0.00103 -0.00023 -0.00021 -0.00022 -0.00025 -0.00023 -0.00024 -0.00026 -0.00025 -0.00026 -0.00036 -0.00040 -0.00035 -0.00036 -0.00040 -0.00035 -0.00032 -0.00036 -0.00031 -0.00023 -0.00008 0.00015 0.00030 0.00021 0.00031 -0.00016 -0.00006 -0.00034 -0.00032 -0.00032 -0.00031 -0.00030 -0.00030 -0.00031 -0.00029 -0.00029 -0.00004 0.00000 -0.00019 -0.00015 0.00006 0.00006 -0.00003 -0.00003 -0.00006 0.00001 -0.00010 -0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00007 -0.00012 -0.00003 -0.00017 -0.00022 -0.00013 0.00014 0.00009 0.00018 2.63741 2.83047 2.37029 2.94047 2.90234 2.89181 2.08774 2.91816 2.09210 2.09330 2.92085 2.09628 2.09833 2.68217 2.67745 2.91752 2.09521 2.09627 2.66829 2.07153 2.67156 2.07293 2.09124 2.08912 2.09080 2.67360 2.07118 2.67123 2.07109 2.07088 2.89351 2.08189 2.08665 2.08992 2.08407 2.08578 2.03460 1.94643 1.92647 1.90832 1.91535 1.89479 1.87062 1.98419 1.89647 1.88219 1.91371 1.91543 1.86808 1.96368 1.91373 1.91397 1.90274 1.90621 1.86061 2.11059 2.09627 2.07591 1.97019 1.90369 1.90587 1.91276 1.91225 1.85553 2.15199 1.93438 2.19661 2.10160 2.08517 2.09631 2.10622 2.08530 2.09167 1.93735 1.94618 1.93705 1.88126 1.87815 1.88107 2.10033 2.08969 2.09317 2.09584 2.09165 2.09569 2.08645 2.09856 2.09818 1.93304 1.80661 1.89226 1.95754 1.94363 1.92525 1.91464 1.93277 1.93614 1.88793 1.88870 1.90247 -0.02158 3.09922 1.51265 -2.66932 -0.62474 3.01867 -1.12842 0.89074 -1.13059 1.00550 3.02466 0.92302 3.05911 -1.20491 1.15443 -1.95585 -0.98587 2.18703 -3.02516 0.14775 2.39040 -0.77263 -1.74070 1.37945 0.31370 -2.84933 -3.11162 1.05095 -0.98640 1.04502 -1.07560 -3.11295 -1.00222 -3.12284 1.12300 3.13518 -1.01736 1.00361 -1.02114 1.10951 3.13048 1.00556 3.13621 -1.12601 -3.10482 0.05261 0.00583 -3.11993 3.10222 -0.04022 -0.00868 3.13206 -1.04093 -3.13881 1.04694 3.11671 1.01883 -1.07860 1.08705 -1.01083 -3.10826 0.00087 -3.13864 3.12653 -0.01299 0.00483 -3.13988 -3.13591 0.00256 -0.00480 3.14049 3.13470 -0.00319 0.00197 3.13986 -3.13650 0.00140 3.05682 -1.14375 0.97114 1.04804 3.13066 -1.03764 -1.11918 0.96343 3.07832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.005910 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.348141e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 8 4 6 8 17 5 18 19 7 20 21 9 10 11 22 23 12 24 13 25 26 27 28 14 29 14 30 31 16 32 33 34 35 36 1.3955 1.4979 1.2543 1.556 1.536 1.5303 1.1048 1.5442 1.1071 1.1077 1.5457 1.1093 1.1104 1.4193 1.4168 1.5439 1.1087 1.1093 1.412 1.0962 1.4137 1.0969 1.1066 1.1055 1.1064 1.4148 1.096 1.4136 1.096 1.0959 1.5311 1.1017 1.1042 1.1059 1.1029 1.1037 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 8 3 3 3 5 5 18 4 4 4 7 7 20 3 3 9 5 5 5 11 11 22 1 1 2 6 6 12 6 6 13 7 7 7 26 26 27 9 9 14 10 10 14 12 12 13 1 1 1 16 16 32 15 15 15 34 34 35 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 8 17 8 17 17 5 18 19 18 19 19 7 20 21 20 21 21 9 10 10 11 22 23 22 23 23 2 3 3 12 24 24 13 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 16 32 33 32 33 33 34 35 36 35 36 36 116.5794 111.5113 110.3846 109.3398 109.7507 108.5601 107.177 113.6897 108.6572 107.8387 109.6463 109.7502 107.0307 112.5147 109.6468 109.6638 109.0186 109.2147 106.605 120.9332 120.1026 118.9398 112.8845 109.073 109.1959 109.5945 109.5653 106.3129 123.3029 110.8322 125.8532 120.4129 119.4711 120.1099 120.6779 119.4793 119.8428 111.0035 111.5115 110.9843 107.7863 107.6088 107.7757 120.3404 119.7304 119.9292 120.0835 119.8431 120.0731 119.5436 120.2392 120.2169 110.7416 103.5089 108.4132 112.1685 111.3673 110.3136 109.7048 110.7411 110.9347 108.1695 108.2133 108.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 15 15 8 8 8 6 6 6 8 8 8 17 17 17 4 4 8 8 17 17 4 4 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 10 10 3 3 9 9 5 5 5 22 22 22 23 23 23 6 6 24 24 6 6 25 25 9 9 29 29 10 10 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 8 8 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 3 16 32 33 5 18 19 5 18 19 5 18 19 9 10 9 10 9 10 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 34 35 36 34 35 36 34 35 -1.2222 177.596 86.7194 -152.8867 -35.7394 172.9473 -64.664 51.0196 -64.7797 57.609 173.2925 52.8862 175.2749 -69.0415 66.2294 -111.955 -56.4078 125.4079 -173.2512 8.5645 137.0127 -44.2059 -99.6852 79.0962 18.023 -163.1956 -178.2694 60.2271 -56.5037 59.8892 -61.6143 -178.3451 -57.4076 -178.9112 64.358 179.653 -58.2672 57.5226 -58.4863 63.5934 179.3833 57.6327 179.7124 -64.4978 -177.8797 3.019 0.3254 -178.7759 177.732 -2.3218 -0.4883 179.4578 -59.6214 -179.8221 60.0036 178.5925 58.3918 -61.7825 62.3012 -57.8995 -178.0737 0.0522 -179.8309 179.1478 -0.7353 0.2733 -179.9056 -179.6726 0.1485 -0.2718 179.9363 179.611 -0.1809 0.1101 179.9021 -179.7106 0.0814 175.1472 -65.5249 55.644 60.0583 179.3861 -59.4449 -64.1323 55.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262935 0.000000 2.344270 2.475371 0.000000 3.419772 3.081925 1.542399 0.000000 3.544845 3.719239 2.548661 1.532771 0.000000 3.411741 3.097554 1.512308 2.513105 3.871354 0.000000 5.018012 4.849588 3.910262 2.531663 1.535049 5.037942 0.000000 1.375438 1.207848 1.521134 2.496322 3.081096 2.492914 4.447994 0.000000 4.135304 3.022918 2.537028 3.199982 4.658611 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85928 0.95006 0.88281 1.20094 1.03196 1.20619 0.41316 0.19322 0.38501 1.13243 0.85923 0.97091 0.83544 1.08129 1.25447 1.08364 0.38093 0.42375 0.19226 1.17423 0.81390 0.71823 0.69183 0.88418 0.86811 0.90920 0.02242 0.07295 0.17727 1.17430 0.81415 0.72501 0.63709 0.87192 0.86364 0.92390 0.07246 0.13862 0.21589 1.17428 0.81419 0.72418 0.61732 0.86927 0.88754 0.90837 0.06200 0.11518 0.17032 1.17437 0.81387 0.75451 0.38994 0.89348 0.77384 0.93146 -0.15035 0.20665 -0.28511 1.17428 0.81427 0.72426 0.60341 0.86853 0.88204 0.91137 0.05534 0.14192 0.18718 1.17457 0.81381 0.80371 0.26567 0.75083 0.84789 0.87063 0.13929 0.06842 0.05950 1.17434 0.81399 0.75142 0.54750 0.93337 0.76406 0.93835 0.07857 0.22653 0.15678 1.17436 0.81400 0.75217 0.53994 0.92219 0.77455 0.93417 0.09684 0.24648 0.21241 1.17422 0.81434 0.72639 0.67414 0.88038 0.92244 0.91672 0.14704 0.23261 0.22248 1.17438 0.81408 0.75451 0.52175 0.92272 0.75863 0.94067 0.00425 0.23907 0.12212 1.17438 0.81411 0.75518 0.51171 0.92483 0.76203 0.93508 0.05752 0.23740 0.05787 1.17438 0.81414 0.75483 0.52287 0.93730 0.76671 0.91812 0.14479 0.24255 -0.02656 1.17441 0.81420 0.75207 0.59181 0.89349 0.75813 0.93970 0.08037 0.09701 0.16513 1.17419 0.81439 0.72788 0.67062 0.86999 0.93181 0.93374 0.11889 0.22788 0.21917 0.50456 0.25919 0.51129 0.26097 0.51265 0.26283 0.51555 0.27973 0.51429 0.29141 0.51434 0.28296 0.51462 0.28739 0.51264 0.21332 0.52055 0.23963 0.51508 0.27115 0.51534 0.26430 0.51498 0.27098 0.51959 0.25188 0.51995 0.25264 0.51978 0.24938 0.51539 0.26452 0.51150 0.26135 0.51098 0.26626 0.50909 0.23449 0.51098 0.26249 -0.9751 0.3497 1.2420 1.6173 -90.2838 -92.4054 -96.7177 -4.3809 0.2184 -0.0607 2.8519 0.7302 -3.5821 -4.3809 0.2184 -0.0607 63.3734 39.7105 1.2759 -16.0933 0.8832 -7.7617 26.1979 -8.2201 -6.9396 2.0107 -3914.0360 -1733.7693 -565.3701 -33.3936 83.2552 23.0932 150.2588 58.4268 177.4700 -990.6669 -736.7606 -417.6475 52.0590 30.6273 13.2897 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 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333003 0.000000 2.409998 2.482667 0.000000 3.634432 2.985629 1.555995 0.000000 3.917414 3.508553 2.595497 1.544233 0.000000 3.302330 3.212163 1.535953 2.555970 3.944388 0.000000 5.431056 4.679302 3.969990 2.569371 1.545657 5.120366 0.000000 1.395493 1.254325 1.530288 2.534106 3.109654 2.507888 4.526731 0.000000 4.074292 3.231453 2.571953 3.193830 4.667804 1.419343 5.646987 3.059339 0.000000 4.049388 4.522589 2.559208 3.586237 4.871131 1.416842 6.032048 3.641508 2.442984 0.000000 6.192143 5.656037 5.169769 3.950867 2.574615 6.472109 1.543896 5.516104 7.080059 7.340646 0.000000 5.260611 4.540446 3.869498 4.479297 5.997039 2.457114 6.889126 4.393753 1.412013 2.819837 8.366911 0.000000 5.245456 5.537662 3.864228 4.768932 6.158400 2.459683 7.209174 4.820994 2.825095 1.413736 8.589631 2.443779 0.000000 5.763146 5.549466 4.380599 5.137185 6.641244 2.845195 7.587610 5.129947 2.452284 2.449534 9.050950 1.414805 1.413553 0.000000 1.497900 2.769887 3.805309 4.891671 5.010432 4.586576 6.436540 2.462046 5.083514 5.375317 7.025120 6.195706 6.441516 6.804916 0.000000 2.492498 3.345096 4.557242 5.288662 4.960171 5.651175 6.230026 3.240856 6.182013 6.529898 6.496105 7.416153 7.712379 8.108165 1.531128 0.000000 2.394336 3.304051 1.104796 2.186390 2.787616 2.158699 4.230039 2.135636 3.458529 2.609835 5.246988 4.614905 4.021472 4.844315 3.887376 4.579522 0.000000 4.060092 2.718423 2.179203 1.107091 2.181717 2.824344 2.814923 2.741355 2.937205 4.062573 4.252748 4.206988 5.059083 5.121736 5.125207 5.526038 3.089777 0.000000 4.481075 4.009090 2.168915 1.107724 2.183527 2.702327 2.797174 3.474332 3.395474 3.402792 4.238080 4.462436 4.469103 4.917373 5.837521 6.307416 2.554468 1.780747 0.000000 3.488822 2.958898 2.847283 2.183368 1.109296 4.294228 2.176483 2.769078 4.905832 5.357619 2.802016 6.302445 6.662418 7.068523 4.318901 4.059102 3.117535 2.526716 3.099584 0.000000 3.932764 4.158115 2.818909 2.184404 1.110391 4.202833 2.179842 3.469545 5.188157 4.862314 2.798797 6.472933 6.216583 6.916797 5.106964 5.034342 2.555726 3.099121 2.547739 1.779749 0.000000 5.738486 4.525831 4.258431 2.794103 2.176776 5.263729 1.108737 4.657396 5.510009 6.330139 2.181980 6.718390 7.406903 7.579703 6.632581 6.449848 4.765606 2.583566 3.115278 2.524049 3.092448 0.000000 6.022519 5.385350 4.238796 2.790359 2.178783 5.185861 1.109293 5.105631 5.756224 5.914459 2.182018 6.870955 7.004533 7.431993 7.174978 7.110084 4.421206 3.137157 2.559528 3.091286 2.535833 1.775037 0.000000 4.073417 2.618384 2.772713 3.111055 4.458399 2.178793 5.337711 2.869696 1.096202 3.436043 6.734291 2.179089 3.921208 3.445271 4.894592 5.844554 3.824060 2.528053 3.553058 4.528437 5.168441 5.025145 5.601349 0.000000 4.036250 4.968530 2.752903 3.792684 4.826966 2.177245 6.035649 3.899112 3.437261 1.096944 7.209182 3.916767 2.178382 3.442096 5.428499 6.488858 2.340815 4.513008 3.559525 5.361200 4.568323 6.515646 5.880725 4.342288 0.000000 6.242673 6.115329 5.322283 4.274062 2.840231 6.666608 2.198411 5.765061 7.464410 7.368208 1.106635 8.743730 8.662821 9.284904 7.134066 6.590889 5.166344 4.815995 4.463757 3.165976 2.610647 3.108533 2.549788 7.253786 7.072866 0.000000 7.255887 6.556330 6.106035 4.767721 3.538226 7.316968 2.203976 6.504607 7.831430 8.181445 1.105517 9.062876 9.367717 9.768924 8.077915 7.527253 6.237032 4.942803 4.921199 3.817785 3.815168 2.531854 2.528579 7.450704 8.086743 1.787241 0.000000 5.974345 5.373895 5.342445 4.279220 2.842820 6.731127 2.197988 5.375250 7.277552 7.711344 1.106395 8.625613 8.996116 9.406500 6.592255 5.876083 5.470953 4.474539 4.807463 2.617542 3.162356 2.546146 3.108279 6.818175 7.616114 1.785928 1.786926 0.000000 6.024524 4.992060 4.745183 5.209793 6.707430 3.447416 7.486161 5.089526 2.174859 3.915843 8.974404 1.096023 3.437893 2.179513 6.803944 8.000575 5.585518 4.737028 5.238926 6.946684 7.298303 7.168167 7.500457 2.505504 5.012765 9.451854 9.608302 9.190239 0.000000 5.999643 6.540498 4.735674 5.646313 6.960135 3.449428 8.001611 5.734833 3.921053 2.177582 9.338381 3.439019 1.095971 2.179890 7.197474 8.482676 4.697162 6.038088 5.246656 7.518112 6.887934 8.284889 7.714387 5.017149 2.504985 9.315561 10.112151 9.799006 4.346455 0.000000 6.791745 6.557533 5.476395 6.193168 7.708304 3.941054 8.600105 6.192650 3.445426 3.443665 10.082264 2.182706 2.181339 1.095860 7.769303 9.115087 5.918772 6.130081 5.915858 8.149976 7.986467 8.556898 8.394291 4.350722 4.348316 10.325285 10.764744 10.460646 2.513533 2.514269 0.000000 2.056303 3.758335 4.427158 5.678896 5.845194 5.041215 7.324751 3.278361 5.627929 5.583010 7.894880 6.602120 6.568289 7.029954 1.101685 2.197964 4.320411 6.011841 6.533790 5.240478 5.791808 7.603002 7.998137 5.602231 5.531242 7.895923 8.971969 7.500557 7.254511 7.198917 7.936674 0.000000 2.123167 2.448015 4.037955 5.075217 5.386079 4.590126 6.735295 2.576588 4.772120 5.511277 7.441235 5.805882 6.431515 6.564378 1.104199 2.189883 4.385240 5.080530 6.047035 4.676206 5.680395 6.756412 7.488816 4.443199 5.774282 7.695170 8.441584 6.986533 6.262580 7.268138 7.476218 1.810411 0.000000 3.446689 4.154771 5.599956 6.345887 6.015494 6.603019 7.224614 4.215319 7.030059 7.473347 7.408927 8.202866 8.589756 8.921253 2.170098 1.105930 5.648585 6.505776 7.381105 5.066153 6.113803 7.383718 8.144313 6.643032 7.460940 7.525315 8.406524 6.697461 8.713355 9.351717 9.887989 2.538830 2.554676 0.000000 2.800380 2.879333 4.383418 4.820164 4.383449 5.571253 5.502937 3.064878 5.983319 6.620446 5.744763 7.289347 7.824342 8.121107 2.180980 1.102855 4.585220 4.920341 5.894024 3.369726 4.646754 5.607117 6.460620 5.491354 6.670571 5.984003 6.723673 5.052158 7.807749 8.678380 9.149812 3.110062 2.512265 1.788864 0.000000 2.725254 4.023798 4.702268 5.398571 4.870841 5.918847 6.143194 3.640226 6.662058 6.654413 6.249963 7.920479 7.917717 8.485620 2.184097 1.103746 4.478627 5.828209 6.339028 4.049987 4.713705 6.539956 6.978433 6.440410 6.432700 6.166885 7.308452 5.671556 8.608972 8.602824 9.516773 2.552547 3.107199 1.790081 1.796403 0.000000 0.5500604 0.3220804 0.2309164 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8426 LenP2D= 27153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.641490803519 -694.695806992553 -0.054316189034 -694.899910273803 -0.204103281250 -693.990488285423 0.909421988380 -694.915417216791 -0.924928931367 -695.013826336227 -0.098409119436 -695.015628535906 -0.001802199680 -695.015854217435 -0.000225681528 -695.015891240571 -0.000037023136 -695.015897230201 -0.000005989631 -695.015873724307 0.000023505894 -695.015873893757 -0.000000169450 -695.015873873419 0.000000020338 -695.015873977200 -0.000000103780 -695.015873989110 -0.000000011910 -695.015873989564 -0.000000000454 -695.015873989612 -0.000000000048 -695.015873989609 0.000000000003 -695.015873990 18 6.921519102229e+02 -3.803098331288e+03 1.323680128262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83633421e-01 1.37587592e-01 4.88629017e-01 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 8 8 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 1 1 1 1 1 1 0.001398306 0.000661521 0.021035710 0.000729449 -0.002762624 -0.069733701 0.001009628 -0.000749529 0.007012530 -0.000520506 -0.005253671 -0.000302411 0.000099380 -0.002482948 -0.002736605 -0.006263824 0.003708230 0.003996577 -0.000358544 -0.000440998 -0.000712521 0.000562407 -0.002992908 0.061744767 -0.004719434 -0.000527174 -0.009677889 -0.000254035 0.000091289 0.004025756 -0.004614727 -0.004255316 -0.000565760 0.003448367 -0.001102811 -0.008775897 0.006443163 -0.001600659 0.008551788 0.010428736 -0.001792318 -0.001730057 0.002914551 0.008958211 0.004114222 -0.007686520 -0.002368351 -0.007112021 0.001331305 -0.002334363 -0.013185011 -0.000207865 0.001635996 0.000619821 -0.000611165 0.001162706 0.001314385 -0.000821265 -0.000140517 -0.001419279 0.000821473 -0.000785740 0.001574708 0.000501425 0.000945026 -0.000564808 0.001102318 0.000054560 0.000952819 -0.000433278 0.000301447 -0.000289744 -0.003000326 0.000988914 0.004749258 0.000666768 0.001014443 0.006741480 -0.004136211 -0.005279285 -0.001021701 -0.002405797 0.005423458 -0.003207920 0.001879867 -0.000385682 -0.004302084 0.003300913 -0.000465184 0.003858368 0.005333906 -0.000851192 -0.000618763 -0.002552891 0.003992993 -0.005670104 -0.001809951 0.002339844 -0.001034507 -0.001756146 0.005851958 -0.001310237 0.001595454 -0.000358143 -0.001856505 -0.001414930 -0.000201182 0.005535336 0.069733701 0.009908949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.026194003918 -695.026214159429 -0.000020155511 -695.026213902327 0.000000257102 -695.026214246901 -0.000000344574 -695.026214286320 -0.000000039419 -695.026214290351 -0.000000004031 -695.026214291196 -0.000000000844 -695.026214291218 -0.000000000022 -695.026214291210 0.000000000007 -695.026214291 9 6.914003343218e+02 -3.767716908967e+03 1.306489596934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802593 -18.757419 -10.023882 -9.954449 -9.920148 -9.917233 -9.905120 -9.904105 -9.904042 -9.903757 -9.899696 -9.893939 -9.893773 -9.887818 -9.887497 -9.878476 -1.002885 -0.926034 -0.779579 -0.738012 -0.706801 -0.693715 -0.671776 -0.659312 -0.623594 -0.586938 -0.550857 -0.544430 -0.529060 -0.513864 -0.487595 -0.462497 -0.448491 -0.423678 -0.416710 -0.409313 -0.399039 -0.393670 -0.384438 -0.378908 -0.372118 -0.369038 -0.358709 -0.350492 -0.343275 -0.334242 -0.323696 -0.321326 -0.310678 -0.306643 -0.299883 -0.294674 -0.289737 -0.282230 -0.276480 -0.274475 -0.254047 -0.228446 -0.223315 -0.214364 -0.050486 -0.036234 -0.026640 0.055359 0.082869 0.089369 0.096092 0.098255 0.101626 0.104166 0.112622 0.125934 0.128118 0.133587 0.138854 0.148712 0.153092 0.154518 0.159155 0.166300 0.167832 0.176898 0.178710 0.182290 0.186533 0.192925 0.195246 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22.710214 22.782902 41.515920 41.569399 29.115657 29.116822 15.956468 15.959615 15.955501 15.955118 15.955774 15.954948 15.955872 15.956067 15.954348 15.957451 15.956888 15.958996 15.957769 15.957705 2.484160 2.813056 1.474109 1.433761 1.422771 1.513723 1.604223 1.527630 1.536245 1.549678 1.442850 1.436075 1.489454 1.256854 1.614369 1.123773 1.186027 1.316822 1.319352 1.204192 1.455928 1.662108 1.320006 1.207145 1.172139 1.182998 1.154564 1.259748 1.278415 1.325114 1.348153 1.092691 1.308255 1.345982 1.227855 1.370874 1.684482 1.296697 1.282927 1.249980 2.333327 2.010228 1.207289 1.549143 2.019220 1.376990 1.764814 2.182757 1.205226 1.051256 1.544579 1.178214 1.060221 1.182021 1.146019 1.032686 1.226489 1.141031 1.221617 1.262642 1.508946 1.041040 1.021703 1.110080 1.259418 1.199507 1.308622 1.126431 1.115782 1.320904 1.170226 1.378654 1.182389 1.402831 1.675253 1.177569 1.249013 1.448233 1.237071 1.544621 1.210388 1.608326 1.369574 1.312423 1.297051 1.392512 1.540215 1.545184 1.433250 1.811400 1.390715 1.820714 1.499164 1.717153 1.697763 1.805114 1.634591 1.665729 1.688508 1.871378 1.786060 1.817575 1.810609 1.890478 2.215389 2.163550 2.464428 1.769407 2.399704 2.037314 2.099906 2.000003 2.292847 1.980591 2.213441 2.369963 1.907025 2.048646 2.015518 2.168264 2.100457 3.000223 2.135947 2.065870 2.557688 2.381108 2.162398 2.531744 2.658895 2.549170 2.727376 2.733597 2.974878 2.915795 2.811617 2.895160 2.895212 2.932375 3.019349 2.985217 3.038150 2.868480 2.756291 2.874339 2.764166 2.893485 2.688021 2.834400 2.588051 2.639480 2.697454 2.789889 2.626922 2.710611 2.712154 2.607008 2.578541 2.570903 2.819795 2.739826 2.726568 2.793160 2.734982 3.037811 2.877989 2.977894 5.063890 5.344884 57.408011 57.402733 57.405980 57.413090 57.407266 57.407138 57.407557 57.381016 57.396961 57.389071 57.384184 57.386055 57.391892 57.382501 105.848349 105.839709 6.914003343218D+02 PT2486.200S 2018-02-12T18:35:25.000+01:00 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 32 33 34 35 36 O O 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 H H H H H H -0.254975 -0.214336 -0.332312 -0.436970 -0.342657 0.497336 -0.362613 0.205671 -0.384903 -0.467120 -0.710778 -0.252187 -0.230113 -0.249148 -0.266312 -0.688586 0.236256 0.227742 0.224516 0.204721 0.194297 0.202699 0.197986 0.274041 0.239817 0.213775 0.220358 0.214042 0.228528 0.227415 0.230844 0.220093 0.227149 0.222762 0.256423 0.226538 0.00000 -9.91723 -9.90512 -9.90410 -9.90404 -9.90376 -9.89970 -9.89394 -9.89377 -9.88782 -9.88750 -9.87848 -1.00288 -0.92603 -0.77958 -0.73801 -0.70680 -0.69371 -0.67178 -0.65931 -0.62359 -0.58694 -0.55086 -0.54443 -0.52906 -0.51386 -0.48760 -0.46250 -0.44849 -0.42368 -0.41671 -0.40931 -0.39904 -0.39367 -0.38444 -0.37891 -0.37212 -0.36904 -0.35871 -0.35049 -0.34328 -0.33424 -0.32370 -0.32133 -0.31068 -0.30664 -0.29988 -0.29467 -0.28974 -0.28223 -0.27648 -0.27447 -0.25405 -0.22845 -0.22332 -0.21436 -0.05049 -0.03623 -0.02664 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22.52537 22.55920 22.56086 22.60733 22.61317 22.64598 22.66130 22.68344 22.69188 22.71021 22.78290 41.51592 41.56940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80259 -18.75742 -10.02388 -9.95445 -9.92015 -9.91723 -9.90512 -9.90410 -9.90404 -9.90376 -9.89970 -9.89394 -9.89377 -9.88782 -9.88750 -9.87848 -1.00288 -0.92603 -0.77958 -0.73801 -0.70680 -0.69371 -0.67178 -0.65931 -0.62359 -0.58694 -0.55086 -0.54443 -0.52906 -0.51386 -0.48760 -0.46250 -0.44849 -0.42368 -0.41671 -0.40931 -0.39904 -0.39367 -0.38444 -0.37891 -0.37212 -0.36904 -0.35871 -0.35049 -0.34328 -0.33424 -0.32370 -0.32133 -0.31068 -0.30664 -0.29988 -0.29467 -0.28974 -0.28223 -0.27648 -0.27447 -0.25405 -0.22845 -0.22332 -0.21436 -0.05049 -0.03623 -0.02664 0.05536 0.08287 0.08937 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0.11624 -0.06285 0.11383 -0.16793 0.01180 0.14988 -0.05481 -0.07005 0.00792 -0.06328 0.01338 0.33744 -0.03685 0.01327 -0.23884 -0.17490 0.05412 0.03712 0.10054 -0.01520 0.46231 -0.08673 0.00984 0.09635 -0.11800 -0.12732 -0.03782 -0.11200 0.13930 -0.00264 -0.06806 0.11955 -0.04553 0.08016 0.15437 -0.00128 0.01586 -0.00950 0.04298 -0.02547 0.02252 -0.02944 -0.24500 -0.04443 -0.19985 -0.08326 0.16283 0.40214 0.64583 -1.05283 -0.48737 0.27687 0.16071 -0.17126 0.23300 0.42842 -0.02608 -0.94069 -0.50429 0.72353 0.44604 0.70490 -0.15500 0.40888 -0.42110 1.04379 0.71042 -0.95671 -0.22502 0.43911 -0.47175 -0.16742 -0.13243 -0.01808 -0.10414 0.17189 0.23425 0.01864 0.01802 0.15919 -0.00742 0.04043 -0.02340 0.19978 0.00626 -0.02290 -0.11711 0.00893 -0.00584 0.00057 0.00430 -0.12775 -0.00198 -0.00944 -0.00719 0.00130 0.00725 -0.00165 -0.00062 -0.00955 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 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85924 0.95391 0.89669 1.22864 0.99029 1.18942 0.45141 0.16570 0.39315 1.13252 0.85916 0.97342 0.86042 1.04664 1.28323 1.04983 0.38196 0.44945 0.21759 1.17426 0.81392 0.71918 0.69314 0.87028 0.86364 0.91582 0.03769 0.07772 0.17528 1.17431 0.81418 0.72447 0.64264 0.86753 0.85606 0.92904 0.06845 0.13472 0.20414 1.17430 0.81422 0.72381 0.62239 0.86286 0.88234 0.91048 0.06727 0.11214 0.17140 1.17442 0.81390 0.75456 0.40703 0.88280 0.77058 0.92007 -0.14920 0.20244 -0.27169 1.17431 0.81428 0.72407 0.61146 0.86190 0.87442 0.91406 0.05702 0.13635 0.19173 1.17468 0.81384 0.80446 0.29277 0.73309 0.83548 0.85290 0.15690 0.05189 0.05984 1.17437 0.81401 0.75152 0.55786 0.92861 0.75942 0.92859 0.08061 0.23308 0.15334 1.17440 0.81404 0.75220 0.55662 0.91700 0.76830 0.92572 0.08742 0.24940 0.20611 1.17426 0.81436 0.72489 0.68537 0.86978 0.91703 0.91255 0.14403 0.23053 0.22545 1.17442 0.81412 0.75465 0.53123 0.91573 0.75609 0.93178 -0.00451 0.24620 0.12030 1.17442 0.81414 0.75509 0.52369 0.91991 0.75814 0.92533 0.05646 0.23870 0.05956 1.17442 0.81417 0.75492 0.53604 0.93454 0.76041 0.90729 0.13807 0.24291 -0.01768 1.17444 0.81420 0.75080 0.60634 0.89788 0.75531 0.92045 0.08134 0.10274 0.16010 1.17423 0.81440 0.72792 0.67450 0.85378 0.93075 0.93336 0.10594 0.22521 0.22462 0.51234 0.25231 0.51149 0.26356 0.51272 0.27261 0.51360 0.28223 0.51333 0.30128 0.51387 0.28407 0.51405 0.29089 0.51280 0.22452 0.51649 0.24999 0.51094 0.27984 0.51129 0.27201 0.51083 0.27720 0.51612 0.25926 0.51626 0.25902 0.51598 0.25629 0.51606 0.25987 0.51027 0.25523 0.50709 0.27610 0.50854 0.24332 0.50868 0.26484 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 32 33 34 35 36 O O 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 H H H H H H -0.260878 -0.254206 -0.340925 -0.415540 -0.341221 0.495091 -0.359589 0.224159 -0.381391 -0.451199 -0.698258 -0.240000 -0.225447 -0.245097 -0.263604 -0.664701 0.235349 0.224948 0.214663 0.204170 0.185394 0.202060 0.195059 0.262681 0.233521 0.209215 0.216705 0.211975 0.224620 0.224723 0.227732 0.224064 0.234495 0.216810 0.248140 0.226482 0.00000 -1.12407866e-01 2.97206916e-01 4.87361658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2857 0.7554 1.2387 1.4788 -90.6431 -90.7850 -96.6735 -3.7356 -1.0582 -0.3606 2.0575 1.9155 -3.9730 -3.7356 -1.0582 -0.3606 77.3757 49.7131 0.4450 -15.7860 1.8967 -4.8305 30.4989 -5.5459 -12.6705 4.2908 -3870.3986 -1986.0311 -540.1906 -106.0494 72.5233 -78.0917 113.6242 39.9237 159.1493 -1045.6866 -729.3291 -459.2594 60.1418 26.5476 -15.5524 0 -695.0262143 4.467E-9 1.734E-5 1.5296754,1.4241371,-2.9538125,-2.7773462,-0.7867137,-0.2681141 C01 [X(C14H20O2)] -0.1124079 0.2972069 0.4873617 @ -0.000011712 0.000078950 0.000027464 0.000014681 0.000006886 0.000015522 0.000055389 0.000045179 -0.000016487 -0.000028476 -0.000033019 -0.000016576 0.000004034 0.000009220 0.000006817 -0.000042964 -0.000002443 0.000014499 0.000011753 -0.000007663 -0.000007564 0.000001386 -0.000088517 -0.000033408 0.000003515 -0.000005067 0.000002431 0.000011520 0.000020445 0.000006714 -0.000002548 -0.000003827 -0.000005271 -0.000003915 0.000006573 0.000002222 -0.000003256 0.000005300 0.000006211 -0.000002431 0.000005062 0.000009373 0.000026292 -0.000040768 0.000015718 -0.000027686 0.000008078 -0.000000181 -0.000001550 -0.000011651 0.000000885 0.000003863 0.000003293 -0.000000484 -0.000002450 -0.000000606 0.000002988 0.000000717 -0.000002501 -0.000005162 -0.000001466 -0.000001572 -0.000005285 0.000001576 -0.000003021 -0.000004353 0.000001525 -0.000004546 -0.000001844 0.000002240 0.000007690 0.000000636 -0.000004758 -0.000000349 0.000002177 0.000004292 -0.000006801 -0.000007305 0.000008488 -0.000004218 -0.000011239 0.000002047 -0.000003653 -0.000007450 0.000003480 0.000006270 0.000006785 -0.000003166 0.000004824 0.000007087 0.000000851 0.000007407 0.000007521 -0.000014137 0.000002260 0.000003189 -0.000004715 0.000004719 -0.000000805 -0.000005326 -0.000001529 -0.000006634 0.000002943 0.000001876 -0.000006576 -0.000000037 -0.000002280 -0.000001614 200.14859999999993 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256028 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2458.inp" -scrdir="/scratch/" chk=000256028-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 000256028 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 16 16 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 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 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 1.0078250 1.0078250 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 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 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| 0.000131 0.000047 0.097753 0.028810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.8007634200 200 464 200 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 36 36 36 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 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333003 0.000000 2.409998 2.482666 0.000000 3.634432 2.985629 1.555996 0.000000 3.917413 3.508552 2.595497 1.544233 0.000000 3.302329 3.212162 1.535953 2.555970 3.944388 0.000000 5.431056 4.679302 3.969990 2.569370 1.545658 5.120366 0.000000 1.395494 1.254325 1.530288 2.534106 3.109654 2.507886 4.526731 0.000000 4.074293 3.231453 2.571953 3.193830 4.667804 1.419344 5.646988 3.059339 0.000000 4.049388 4.522589 2.559208 3.586238 4.871131 1.416843 6.032048 3.641507 2.442985 0.000000 6.192142 5.656037 5.169769 3.950866 2.574615 6.472108 1.543896 5.516104 7.080059 7.340646 0.000000 5.260611 4.540445 3.869497 4.479297 5.997039 2.457114 6.889125 4.393752 1.412012 2.819837 8.366910 0.000000 5.245456 5.537661 3.864228 4.768932 6.158399 2.459683 7.209173 4.820993 2.825094 1.413736 8.589630 2.443779 0.000000 5.763146 5.549466 4.380599 5.137185 6.641244 2.845196 7.587610 5.129948 2.452284 2.449534 9.050950 1.414806 1.413553 0.000000 1.497900 2.769887 3.805309 4.891671 5.010432 4.586576 6.436541 2.462046 5.083515 5.375318 7.025120 6.195705 6.441516 6.804917 0.000000 2.492499 3.345097 4.557242 5.288662 4.960171 5.651175 6.230027 3.240857 6.182014 6.529899 6.496105 7.416153 7.712380 8.108166 1.531128 0.000000 2.394335 3.304050 1.104796 2.186390 2.787616 2.158698 4.230039 2.135635 3.458529 2.609835 5.246987 4.614904 4.021471 4.844315 3.887376 4.579522 0.000000 4.060092 2.718423 2.179204 1.107091 2.181718 2.824344 2.814923 2.741355 2.937205 4.062574 4.252748 4.206988 5.059083 5.121737 5.125207 5.526038 3.089777 0.000000 4.481074 4.009089 2.168915 1.107724 2.183527 2.702327 2.797174 3.474331 3.395474 3.402792 4.238079 4.462435 4.469102 4.917373 5.837521 6.307417 2.554468 1.780747 0.000000 3.488822 2.958899 2.847283 2.183367 1.109296 4.294228 2.176484 2.769078 4.905833 5.357619 2.802016 6.302445 6.662418 7.068523 4.318901 4.059102 3.117535 2.526717 3.099584 0.000000 3.932764 4.158115 2.818909 2.184403 1.110391 4.202833 2.179842 3.469545 5.188157 4.862314 2.798797 6.472932 6.216582 6.916798 5.106964 5.034343 2.555726 3.099121 2.547739 1.779749 0.000000 5.738486 4.525831 4.258432 2.794102 2.176776 5.263729 1.108737 4.657396 5.510010 6.330139 2.181980 6.718390 7.406903 7.579703 6.632581 6.449848 4.765606 2.583566 3.115278 2.524050 3.092448 0.000000 6.022519 5.385349 4.238796 2.790359 2.178783 5.185861 1.109292 5.105631 5.756225 5.914460 2.182018 6.870955 7.004533 7.431994 7.174978 7.110085 4.421206 3.137157 2.559528 3.091286 2.535833 1.775036 0.000000 4.073417 2.618384 2.772713 3.111055 4.458399 2.178793 5.337711 2.869696 1.096203 3.436044 6.734290 2.179089 3.921209 3.445271 4.894593 5.844554 3.824060 2.528053 3.553058 4.528437 5.168441 5.025145 5.601349 0.000000 4.036249 4.968530 2.752903 3.792685 4.826966 2.177245 6.035649 3.899111 3.437261 1.096943 7.209182 3.916766 2.178382 3.442096 5.428499 6.488858 2.340815 4.513008 3.559526 5.361200 4.568323 6.515646 5.880725 4.342288 0.000000 6.242673 6.115328 5.322283 4.274061 2.840231 6.666608 2.198411 5.765061 7.464410 7.368208 1.106635 8.743730 8.662821 9.284904 7.134066 6.590889 5.166344 4.815995 4.463757 3.165976 2.610647 3.108533 2.549787 7.253786 7.072866 0.000000 7.255887 6.556329 6.106035 4.767721 3.538226 7.316967 2.203976 6.504607 7.831430 8.181445 1.105517 9.062876 9.367717 9.768924 8.077915 7.527253 6.237033 4.942803 4.921199 3.817785 3.815168 2.531854 2.528579 7.450704 8.086744 1.787241 0.000000 5.974345 5.373895 5.342446 4.279220 2.842821 6.731127 2.197989 5.375250 7.277553 7.711345 1.106396 8.625613 8.996116 9.406500 6.592255 5.876083 5.470953 4.474540 4.807463 2.617542 3.162356 2.546146 3.108280 6.818175 7.616114 1.785928 1.786927 0.000000 6.024523 4.992059 4.745182 5.209793 6.707430 3.447416 7.486161 5.089525 2.174859 3.915843 8.974403 1.096023 3.437893 2.179513 6.803944 8.000575 5.585517 4.737028 5.238926 6.946684 7.298303 7.168167 7.500457 2.505504 5.012764 9.451854 9.608302 9.190239 0.000000 5.999643 6.540497 4.735673 5.646314 6.960135 3.449429 8.001610 5.734833 3.921052 2.177581 9.338380 3.439019 1.095971 2.179890 7.197474 8.482676 4.697161 6.038088 5.246656 7.518112 6.887934 8.284889 7.714387 5.017150 2.504985 9.315560 10.112151 9.799006 4.346454 0.000000 6.791744 6.557532 5.476394 6.193168 7.708303 3.941054 8.600104 6.192649 3.445425 3.443664 10.082263 2.182706 2.181339 1.095859 7.769302 9.115086 5.918771 6.130081 5.915858 8.149975 7.986467 8.556897 8.394291 4.350721 4.348315 10.325284 10.764744 10.460645 2.513532 2.514268 0.000000 2.056303 3.758336 4.427158 5.678896 5.845194 5.041214 7.324752 3.278361 5.627930 5.583010 7.894880 6.602120 6.568289 7.029955 1.101685 2.197964 4.320412 6.011842 6.533791 5.240478 5.791808 7.603002 7.998137 5.602232 5.531242 7.895923 8.971969 7.500557 7.254511 7.198918 7.936674 0.000000 2.123167 2.448015 4.037954 5.075217 5.386078 4.590125 6.735295 2.576588 4.772120 5.511277 7.441234 5.805881 6.431514 6.564378 1.104200 2.189883 4.385239 5.080529 6.047034 4.676206 5.680395 6.756412 7.488816 4.443199 5.774281 7.695170 8.441584 6.986533 6.262579 7.268137 7.476217 1.810411 0.000000 3.446689 4.154771 5.599956 6.345887 6.015493 6.603018 7.224614 4.215319 7.030060 7.473347 7.408926 8.202866 8.589755 8.921254 2.170097 1.105930 5.648585 6.505776 7.381105 5.066152 6.113803 7.383718 8.144313 6.643032 7.460940 7.525314 8.406524 6.697461 8.713354 9.351718 9.887988 2.538830 2.554676 0.000000 2.800379 2.879333 4.383417 4.820163 4.383448 5.571252 5.502937 3.064878 5.983319 6.620446 5.744763 7.289346 7.824342 8.121107 2.180980 1.102855 4.585219 4.920341 5.894023 3.369726 4.646753 5.607117 6.460619 5.491354 6.670571 5.984003 6.723672 5.052157 7.807748 8.678380 9.149811 3.110062 2.512265 1.788864 0.000000 2.725254 4.023798 4.702268 5.398571 4.870840 5.918846 6.143194 3.640227 6.662059 6.654413 6.249962 7.920478 7.917717 8.485620 2.184097 1.103746 4.478627 5.828209 6.339027 4.049986 4.713705 6.539956 6.978433 6.440411 6.432700 6.166884 7.308452 5.671555 8.608971 8.602824 9.516772 2.552547 3.107200 1.790081 1.796403 0.000000 C14H20O2 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 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,16,7,15,5,14,12,13,9,10,4,6,3,8,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.1/rA:36OO1CCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s1;s15;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5500604 0.3220804 0.2309164 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= 9316 NPrTT= 46756 LenC2= 8426 LenP2D= 27153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.661166868742 -694.664249255599 -0.003082386857 -694.860575214638 -0.196325959038 -694.268057868304 0.592517346333 -694.977207983290 -0.709150114986 -695.024456561059 -0.047248577769 -695.026131018421 -0.001674457362 -695.026193116370 -0.000062097948 -695.026204859571 -0.000011743202 -695.026208219543 -0.000003359971 -695.026207840672 0.000000378871 -695.026208543383 -0.000000702712 -695.026208594585 -0.000000051202 -695.026208651585 -0.000000057000 -695.026208653001 -0.000000001415 -695.026208653014 -0.000000000013 -695.026208653019 -0.000000000005 -695.026208653 17 6.914003932580e+02 -3.767717044855e+03 1.306489679524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085771. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.44D+02 7.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 8.80D+01 2.27D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.93D-01 6.08D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 8.27D-05 6.91D-04. 56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.06D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 9.75D-13 6.73D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.17D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.367 11.650 132.536 -0.177 -1.145 140.763 288.565 24.347 189.364 4.754 -2.417 304.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.199S 2018-02-12T18:44:12.000+01:00 -18.80259 -18.75741 -10.02388 -9.95445 -9.92015 -9.91724 -9.90512 -9.90411 -9.90404 -9.90376 -9.89970 -9.89394 -9.89377 -9.88781 -9.88749 -9.87847 -1.00288 -0.92603 -0.77958 -0.73801 -0.70680 -0.69372 -0.67178 -0.65931 -0.62359 -0.58694 -0.55086 -0.54443 -0.52906 -0.51386 -0.48759 -0.46250 -0.44849 -0.42368 -0.41671 -0.40931 -0.39904 -0.39367 -0.38444 -0.37891 -0.37212 -0.36904 -0.35871 -0.35049 -0.34327 -0.33424 -0.32370 -0.32133 -0.31068 -0.30664 -0.29988 -0.29467 -0.28974 -0.28223 -0.27648 -0.27447 -0.25404 -0.22844 -0.22331 -0.21436 -0.05048 -0.03623 -0.02664 0.05536 0.08289 0.08937 0.09609 0.09826 0.10162 0.10417 0.11262 0.12594 0.12812 0.13359 0.13885 0.14871 0.15309 0.15452 0.15916 0.16630 0.16783 0.17689 0.17871 0.18229 0.18654 0.19293 0.19524 0.19839 0.20779 0.21309 0.22004 0.23118 0.24309 0.24499 0.24979 0.25757 0.26022 0.26503 0.27681 0.27839 0.28508 0.28713 0.29085 0.30156 0.31040 0.31472 0.32677 0.32727 0.33514 0.34013 0.35057 0.35377 0.36509 0.36823 0.38414 0.38902 0.39231 0.40072 0.40437 0.41337 0.42597 0.43033 0.44580 0.45164 0.45324 0.46480 0.48167 0.49912 0.50515 0.50769 0.52007 0.54695 0.56064 0.57615 0.58486 0.61442 0.62000 0.63023 0.64941 0.66149 0.69763 0.71027 0.73610 0.77972 0.80085 0.82371 0.83317 0.85295 0.86927 0.87452 0.89783 0.91780 0.92097 0.93400 0.94942 0.97551 0.98587 1.01076 1.02444 1.02832 1.03455 1.04616 1.07392 1.08061 1.08510 1.09349 1.09599 1.11322 1.12526 1.13881 1.15817 1.17244 1.18726 1.19861 1.23032 1.25992 1.27145 1.30974 1.33901 1.42071 1.47484 1.52837 1.72070 1.76517 22.31918 22.46403 22.49027 22.52538 22.55920 22.56086 22.60733 22.61316 22.64598 22.66130 22.68345 22.69189 22.71021 22.78290 41.51593 41.56940 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 32 33 34 35 36 O O 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 H H H H H H -0.260928 -0.254242 -0.341170 -0.415420 -0.341083 0.495041 -0.359595 0.224428 -0.381353 -0.451135 -0.698232 -0.240051 -0.225435 -0.245084 -0.263814 -0.664600 0.235384 0.224928 0.214644 0.204109 0.185358 0.202065 0.195051 0.262693 0.233510 0.209192 0.216697 0.211966 0.224642 0.224700 0.227724 0.224110 0.234521 0.216806 0.248101 0.226473 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 O O C C C C C C C C C C C C C C -0.260928 -0.254242 -0.105786 0.024152 0.048383 0.495041 0.037520 0.224428 -0.118661 -0.217625 -0.060377 -0.015409 -0.000734 -0.017360 0.194817 0.026780 0.00000 1.17236792e-01 2.14098141e-01 -5.28151650e-01 1.91367345e+02 1.16504219e+01 1.32536066e+02 -1.76555868e-01 -1.14472549e+00 1.40762671e+02 -5.7260 -0.0007 -0.0005 -0.0003 2.9604 6.6500 21.2367 36.3314 45.5730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1631 36.2004 45.5318 50.5411 59.4637 66.0080 94.7508 120.1507 131.4566 176.6252 188.3189 215.1892 230.0955 243.9736 254.9813 287.1608 335.9566 390.5876 404.6363 417.6698 472.8137 521.0978 590.2108 612.8155 651.5441 703.9975 709.7057 730.6021 758.5566 775.3291 807.1920 814.1710 832.5513 856.0956 873.8307 900.0959 923.0646 944.6721 978.5776 990.1717 994.8294 1000.7417 1020.5246 1027.6775 1051.6672 1071.2622 1079.4409 1093.9030 1104.3257 1112.4963 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