Gaussian 09 GINC-KIMIK2035 CBGUSER 000264916 EM64L-G09RevD.01 5-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 260.15749999999986 0 1 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32706.inp" -scrdir="/scratch/" chk=000264916.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264916 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 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 6 30 7 31 12 36 14 16 7 10 11 8 21 9 22 23 12 14 24 25 26 27 28 29 13 15 17 16 16 18 19 32 20 33 20 34 35 1.4534 0.9729 1.4554 0.9924 1.3454 1.0467 1.2082 1.2045 1.5569 1.5231 1.523 1.5285 1.1137 1.498 1.1158 1.1147 1.3655 1.4666 1.0955 1.0984 1.0987 1.0946 1.0965 1.1008 1.4825 1.4103 1.3988 1.5578 1.4929 1.3973 1.4008 1.0936 1.4011 1.0938 1.3962 1.0907 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 1 1 1 7 7 10 2 2 2 6 6 8 7 7 7 9 9 22 8 8 12 6 6 6 24 24 25 6 6 6 27 27 28 3 3 9 12 12 15 4 4 9 13 13 16 5 5 14 13 13 19 15 15 20 17 17 20 18 18 19 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 36 7 10 11 10 11 11 6 8 21 8 21 21 9 22 23 22 23 23 12 14 14 24 25 26 25 26 26 27 28 29 28 29 29 9 13 13 15 17 17 9 16 16 16 18 18 14 15 15 19 32 32 20 33 33 20 34 34 19 35 35 111.5696 109.4766 113.5594 99.3384 108.999 109.128 111.8838 113.3925 113.123 107.1385 103.8632 107.5907 115.2249 109.7391 112.7007 112.5196 110.4332 109.2235 109.4545 110.0634 104.8689 123.615 115.8232 120.4732 112.2154 112.0102 111.2296 106.921 107.0084 107.1464 112.2398 111.8511 110.5547 107.1404 107.5246 107.2811 125.4683 111.4929 123.0291 118.7957 121.3096 119.8937 124.8271 119.4576 115.7102 120.005 119.9708 120.0068 121.1516 123.2608 115.576 119.8173 119.5858 120.5968 119.9221 119.4718 120.6056 120.296 119.6261 120.0778 120.0961 119.7455 120.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 31 31 31 36 36 1 1 1 10 10 10 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 21 21 21 7 7 22 22 23 23 8 8 14 14 8 8 12 12 3 3 9 9 12 12 17 17 12 12 15 15 4 4 9 9 13 13 18 18 13 13 16 16 13 13 32 32 15 15 33 33 17 17 34 34 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 7 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 10 11 6 8 21 9 13 2 8 21 2 8 21 2 8 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 22 23 9 22 23 9 22 23 12 14 12 14 12 14 3 13 3 13 4 16 4 16 15 17 15 17 16 18 16 18 19 32 19 32 5 15 5 15 5 14 5 14 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 175.2425 -67.6209 56.367 56.2764 178.6516 -61.663 6.5251 -174.5877 -54.4542 -169.4431 62.0751 -169.3895 75.6215 -52.8603 61.2011 -53.7878 177.7304 75.798 -163.924 -44.0448 -175.3432 -55.0652 64.814 -45.7932 74.4848 -165.6361 -57.8471 -178.3127 62.2033 -167.5511 71.9834 -47.5007 63.6715 -56.7941 -176.2781 90.9107 -146.4583 -31.6289 -152.2314 -29.6003 85.2291 -25.2355 97.3956 -147.775 -64.0914 119.3266 172.7286 -3.8533 57.9739 -118.608 5.0378 -173.7272 -178.5323 2.7028 13.5604 -165.6116 -163.1371 17.6909 169.5042 -10.8613 -11.5768 168.0577 -1.8492 179.6673 178.5111 0.0275 -179.18 0.9162 0.4505 -179.4533 -29.6619 151.5381 149.5575 -29.2425 -157.207 21.5648 21.276 -159.9522 -0.5624 179.17 -179.0459 0.6865 -0.3953 179.7248 179.5075 -0.3724 0.62 -179.6112 -179.1094 0.6594 -0.1405 -179.9084 179.7389 -0.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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= 11628 NPrTT= 59808 LenC2= 10183 LenP2D= 32904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00334 0.00463 0.00491 0.00586 0.00611 0.00991 0.01341 0.01460 0.01600 0.01619 0.01755 0.02069 0.02078 0.02092 0.02096 0.02108 0.02113 0.02125 0.02298 0.03385 0.03866 0.04093 0.04303 0.04349 0.05334 0.05564 0.05591 0.05609 0.05660 0.05738 0.06796 0.07491 0.08267 0.08762 0.09959 0.14199 0.15490 0.15900 0.15982 0.15998 0.16000 0.16000 0.16001 0.16004 0.16007 0.16038 0.16164 0.16268 0.16487 0.17761 0.19276 0.19834 0.21983 0.22028 0.22605 0.23664 0.24364 0.24526 0.24918 0.24981 0.25045 0.25065 0.25953 0.29390 0.29817 0.30160 0.30388 0.31941 0.32133 0.32192 0.32230 0.32527 0.33516 0.33595 0.33836 0.33895 0.34118 0.34215 0.34317 0.34380 0.34406 0.34729 0.34774 0.34829 0.35968 0.38449 0.40023 0.40715 0.41654 0.43939 0.45050 0.45694 0.45802 0.48342 0.48957 0.50706 0.52863 0.66465 0.79229 1.01933 1.57291 RFO step: Lambda=-2.30309584D-08. 1 2 0.00043706 0.00000011 0.00000008 0.00000005 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 R37 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 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 D87 D88 D89 D90 D91 D92 D93 D94 2.83944 1.86869 2.81017 1.88136 2.58244 1.97763 2.41140 2.38533 2.94130 2.90716 2.91078 2.90252 2.09563 2.87887 2.08807 2.09388 2.64225 2.76684 2.09010 2.08654 2.08585 2.09121 2.08625 2.08539 2.79775 2.69409 2.67505 2.93530 2.81931 2.67487 2.66878 2.06522 2.66541 2.06920 2.67600 2.07001 2.06933 1.91656 1.86796 1.98056 1.75507 1.91115 1.90638 1.93866 1.97426 1.96603 1.87400 1.86747 1.88880 2.01655 1.88055 1.93220 2.02476 1.90435 1.88130 1.84656 1.92335 1.87870 2.15391 2.02892 2.09902 1.93080 1.94507 1.92749 1.87790 1.89109 1.88970 1.92701 1.94043 1.93098 1.87235 1.89644 1.89501 2.15472 1.98692 2.14146 2.09678 2.10233 2.08408 2.13729 2.07251 2.07338 2.09927 2.09464 2.08926 2.09469 2.13412 2.05436 2.09784 2.07005 2.11530 2.09988 2.06143 2.12188 2.10116 2.08901 2.09301 2.08875 2.09736 2.09707 3.07758 -1.16346 0.99703 0.74151 2.91640 -1.28404 0.26362 -2.89094 -0.83051 -2.91222 1.20047 -2.85218 1.34930 -0.82120 1.20013 -0.88158 -3.05208 1.19422 -3.00048 -0.89933 3.11705 -1.07765 1.02350 -0.93081 1.15768 -3.02436 -1.05451 -3.13054 1.04553 -2.99345 1.21370 -0.89341 1.07322 -1.00282 -3.10993 1.32076 -2.87987 -0.84452 -2.87713 -0.79458 1.24078 -0.73377 1.34878 -2.89904 -1.08476 2.11225 3.08466 -0.00152 1.05859 -2.02759 0.10641 -3.02109 -3.09273 0.06296 -0.06836 3.06752 3.12679 -0.02052 3.10392 -0.03655 -0.05053 3.09218 -0.00600 -3.14064 3.13449 -0.00015 -3.13659 0.00377 0.00612 -3.13672 -0.03154 3.10387 3.11555 -0.03223 -3.10328 0.04465 0.03138 -3.10387 -0.00550 3.13566 -3.14018 0.00097 -0.00650 3.13669 3.13636 -0.00363 0.00516 -3.13828 -3.13598 0.00377 0.00084 -3.13891 3.14083 0.00108 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 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0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00006 -0.00006 -0.00009 2.83940 1.86867 2.81014 1.88138 2.58243 1.97764 2.41143 2.38533 2.94123 2.90718 2.91078 2.90254 2.09559 2.87887 2.08811 2.09385 2.64227 2.76680 2.09008 2.08656 2.08585 2.09119 2.08624 2.08539 2.79772 2.69410 2.67505 2.93534 2.81935 2.67488 2.66877 2.06522 2.66540 2.06921 2.67601 2.07001 2.06933 1.91658 1.86814 1.98053 1.75495 1.91125 1.90636 1.93860 1.97428 1.96610 1.87389 1.86746 1.88884 2.01653 1.88069 1.93214 2.02462 1.90435 1.88135 1.84656 1.92338 1.87876 2.15389 2.02896 2.09901 1.93083 1.94502 1.92749 1.87790 1.89113 1.88968 1.92700 1.94046 1.93098 1.87237 1.89640 1.89501 2.15465 1.98696 2.14150 2.09675 2.10234 2.08409 2.13732 2.07247 2.07338 2.09927 2.09462 2.08927 2.09471 2.13411 2.05435 2.09783 2.07003 2.11532 2.09988 2.06140 2.12191 2.10115 2.08903 2.09301 2.08876 2.09736 2.09706 3.07841 -1.16272 0.99789 0.74079 2.91559 -1.28489 0.26434 -2.89037 -0.83038 -2.91200 1.20067 -2.85208 1.34949 -0.82103 1.20017 -0.88144 -3.05197 1.19429 -3.00042 -0.89932 3.11700 -1.07771 1.02339 -0.93082 1.15766 -3.02443 -1.05471 -3.13077 1.04528 -2.99350 1.21362 -0.89351 1.07317 -1.00289 -3.11003 1.32049 -2.88024 -0.84478 -2.87755 -0.79509 1.24037 -0.73406 1.34840 -2.89932 -1.08512 2.11182 3.08439 -0.00186 1.05822 -2.02802 0.10634 -3.02099 -3.09273 0.06313 -0.06850 3.06738 3.12659 -0.02072 3.10399 -0.03642 -0.05061 3.09216 -0.00595 -3.14057 3.13448 -0.00015 -3.13664 0.00375 0.00612 -3.13667 -0.03135 3.10403 3.11575 -0.03206 -3.10340 0.04455 0.03125 -3.10398 -0.00553 3.13561 -3.14019 0.00095 -0.00649 3.13673 3.13633 -0.00363 0.00520 -3.13821 -3.13593 0.00385 0.00081 -3.13897 3.14077 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001674 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.674802e-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 R37 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 6 30 7 31 12 36 14 16 7 10 11 8 21 9 22 23 12 14 24 25 26 27 28 29 13 15 17 16 16 18 19 32 20 33 20 34 35 1.5026 0.9889 1.4871 0.9956 1.3666 1.0465 1.2761 1.2623 1.5565 1.5384 1.5403 1.5359 1.109 1.5234 1.105 1.108 1.3982 1.4641 1.106 1.1042 1.1038 1.1066 1.104 1.1035 1.4805 1.4257 1.4156 1.5533 1.4919 1.4155 1.4123 1.0929 1.4105 1.095 1.4161 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 1 1 1 7 7 10 2 2 2 6 6 8 7 7 7 9 9 22 8 8 12 6 6 6 24 24 25 6 6 6 27 27 28 3 3 9 12 12 15 4 4 9 13 13 16 5 5 14 13 13 19 15 15 20 17 17 20 18 18 19 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 36 7 10 11 10 11 11 6 8 21 8 21 21 9 22 23 22 23 23 12 14 14 24 25 26 25 26 26 27 28 29 28 29 29 9 13 13 15 17 17 9 16 16 16 18 18 14 15 15 19 32 32 20 33 33 20 34 34 19 35 35 109.811 107.0265 113.4775 100.5579 109.501 109.2277 111.0771 113.1168 112.6453 107.3722 106.9981 108.2201 115.5399 107.7477 110.7069 116.0101 109.1111 107.7907 105.8 110.1996 107.6414 123.4098 116.2487 120.2652 110.6268 111.4442 110.4371 107.5955 108.3514 108.2718 110.4095 111.1782 110.637 107.2779 108.658 108.5758 123.4566 113.8422 122.6968 120.1364 120.4548 119.4088 122.4575 118.7459 118.7958 120.2791 120.0141 119.7056 120.0168 122.2762 117.706 120.1973 118.6049 121.1978 120.314 118.1111 121.5749 120.3874 119.6916 119.9208 119.6767 120.1698 120.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 31 31 31 36 36 1 1 1 10 10 10 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 10 10 10 2 2 2 6 6 6 21 21 21 7 7 22 22 23 23 8 8 14 14 8 8 12 12 3 3 9 9 12 12 17 17 12 12 15 15 4 4 9 9 13 13 18 18 13 13 16 16 13 13 32 32 15 15 33 33 17 17 34 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 7 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 10 11 6 8 21 9 13 2 8 21 2 8 21 2 8 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 22 23 9 22 23 9 22 23 12 14 12 14 12 14 3 13 3 13 4 16 4 16 15 17 15 17 16 18 16 18 19 32 19 32 5 15 5 15 5 14 5 14 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 176.3326 -66.6613 57.1254 42.4853 167.0974 -73.5698 15.1042 -165.6389 -47.5846 -166.8577 68.782 -163.4179 77.309 -47.0513 68.7624 -50.5108 -174.8711 68.4238 -171.9148 -51.5279 178.5937 -61.7449 58.642 -53.3313 66.3301 -173.283 -60.4191 -179.3669 59.9045 -171.5122 69.54 -51.1885 61.4907 -57.4571 -178.1856 75.6738 -165.0047 -48.3873 -164.8475 -45.526 71.0913 -42.0419 77.2797 -166.103 -62.152 121.0228 176.7383 -0.0869 60.653 -116.1722 6.0968 -173.0955 -177.2001 3.6075 -3.9166 175.7562 179.1517 -1.1755 177.8415 -2.0944 -2.8952 177.1689 -0.3435 -179.9452 179.5931 -0.0086 -179.7131 0.2158 0.3505 -179.7206 -1.807 177.8384 178.5079 -1.8467 -177.8049 2.5583 1.7981 -177.8387 -0.3151 179.6598 -179.9191 0.0558 -0.3727 179.7188 179.7003 -0.2082 0.2954 -179.8101 -179.6786 0.2158 0.0481 -179.8463 179.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.81395 0.75557 0.55045 0.92211 0.95679 0.74151 0.06763 0.18564 0.20693 1.17440 0.81409 0.75754 0.52368 0.92972 0.93507 0.75082 0.04754 0.05931 0.23439 1.17438 0.81411 0.75619 0.52383 0.94485 0.91696 0.75890 0.15485 -0.04105 0.22874 0.51252 0.23327 0.50240 0.23605 0.50361 0.24006 0.51322 0.27189 0.51056 0.24429 0.50951 0.24855 0.51382 0.27408 0.51269 0.25240 0.50758 0.24164 0.49149 0.15767 0.46635 0.14524 0.51146 0.20146 0.51230 0.20846 0.51764 0.24348 0.51755 0.24300 0.42652 0.15772 3.5558 -4.4424 1.5995 5.9107 -76.8069 -129.9348 -121.1108 3.1290 0.5037 2.8530 32.4772 -20.6506 -11.8266 3.1290 0.5037 2.8530 38.5547 -34.6466 31.4147 -0.9436 -10.8656 31.8498 -1.6125 -1.2426 30.6830 3.6134 -5122.8695 -1632.0386 -516.5512 108.3568 119.5820 190.2202 141.7032 102.8507 156.6390 -1287.7323 -1203.9292 -349.8569 -6.7078 48.3942 26.9951 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 0 260.15749999999986 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.558773 0.000000 5.020917 2.511134 0.000000 6.072592 5.091488 4.833084 0.000000 8.301806 6.813707 5.543245 2.798774 0.000000 1.502569 2.452784 4.649081 4.819835 7.256759 0.000000 2.353155 1.487076 3.208135 3.961915 6.056499 1.556467 0.000000 3.782784 2.430220 2.996084 2.838771 4.978772 2.615935 1.535945 0.000000 4.943845 3.145847 2.435026 2.403629 3.741239 3.978027 2.594651 1.523434 0.000000 2.483486 3.808082 5.741726 4.590382 7.179585 1.538404 2.551764 3.284913 4.515213 0.000000 2.480864 3.058050 5.120268 5.412329 7.936261 1.540318 2.584122 3.066289 4.571355 2.562030 0.000000 5.435573 3.177637 1.366571 3.655347 4.182626 4.768082 3.250370 2.573251 1.398218 5.559107 5.339679 0.000000 6.839485 4.582744 2.386434 4.212577 3.688182 6.206297 4.674175 3.941774 2.526538 6.885959 6.808045 1.480507 0.000000 5.980378 4.519958 3.758822 1.276060 2.442885 4.881243 3.686418 2.537236 1.464147 5.003179 5.515131 2.482404 2.937037 0.000000 7.655504 5.627874 3.703749 3.759393 2.414615 6.862669 5.391996 4.472417 2.952742 7.271981 7.513293 2.518683 1.425651 2.606415 0.000000 7.328674 5.651987 4.281837 2.438758 1.262262 6.344495 5.033482 3.969769 2.597579 6.482274 7.011558 2.921218 2.530447 1.553295 1.491915 0.000000 7.602019 5.202525 2.750930 5.627669 4.865523 7.166133 5.629148 5.082591 3.803131 8.002086 7.724003 2.514017 1.415578 4.351977 2.453219 3.822596 0.000000 9.010853 6.943258 4.846401 4.946169 2.872209 8.264839 6.780869 5.886648 4.367821 8.648550 8.923362 3.815423 2.460674 3.909244 1.415483 2.514430 2.828805 0.000000 8.963875 6.601891 4.163100 6.473233 5.100189 8.515050 6.967842 6.357371 4.976817 9.266653 9.097143 3.808865 2.451408 5.230135 2.826051 4.317932 1.412257 2.443872 0.000000 9.598829 7.363692 5.033947 6.193061 4.281601 9.003612 7.467723 6.700073 5.208494 9.557048 9.634816 4.321090 2.840591 5.057063 2.451215 3.812558 2.454180 1.410475 1.416080 0.000000 2.622267 2.114811 3.475461 3.907463 5.794705 2.169025 1.108957 2.189393 2.753354 2.664886 3.514127 3.360580 4.616898 3.624260 5.221118 4.840185 5.586269 6.554433 6.846601 7.267633 0.000000 4.140286 3.379523 4.050985 2.253879 4.824616 2.757972 2.165957 1.104961 2.111508 2.916306 3.166783 3.420580 4.632051 2.484445 4.868218 4.034235 5.895616 6.257712 7.080125 7.238541 2.632953 0.000000 4.076049 2.544653 3.050395 3.575364 5.609433 2.933411 2.151012 1.108034 2.171245 3.857783 2.822928 2.900776 4.266106 3.245168 4.929343 4.573212 5.264741 6.307043 6.566938 7.015918 3.074319 1.786271 0.000000 2.811122 4.615579 6.718873 5.543459 8.198818 2.188337 3.517900 4.265338 5.573797 1.106032 2.773221 6.612970 7.965646 6.047700 8.362161 7.543050 9.064151 9.742134 10.346666 10.654655 3.699507 3.851118 4.684455 0.000000 3.451980 4.238064 5.811197 3.790218 6.499839 2.197240 2.830443 3.016264 4.179817 1.104152 2.886333 5.401451 6.654460 4.412196 6.866216 5.913530 7.881699 8.229336 9.088424 9.245623 2.999753 2.308392 3.613538 1.783480 0.000000 2.671280 4.029926 5.851207 4.694094 7.067067 2.184235 2.789940 3.692253 4.655783 1.103785 3.513665 5.624002 6.850560 5.055092 7.185012 6.415214 7.946077 8.507608 9.156040 9.409186 2.442588 3.401496 4.469653 1.791754 1.789332 0.000000 2.738115 3.973670 6.173456 6.310371 8.921978 2.187699 3.535477 4.133512 5.645894 2.833533 1.106620 6.432282 7.903111 6.525524 8.595262 8.044231 8.808617 10.008031 10.187609 10.731687 4.340459 4.109663 3.912884 2.593462 3.288078 3.804717 0.000000 3.452207 3.623658 5.277757 4.858725 7.453657 2.195465 2.929573 2.849075 4.343648 2.812739 1.103996 5.276313 6.686030 5.099885 7.244250 6.613423 7.705707 8.644722 9.029301 9.449454 3.875921 2.686931 2.493088 3.079287 2.697490 3.849932 1.780203 0.000000 2.736087 2.690480 4.673577 5.882431 8.201962 2.188278 2.777747 3.239913 4.626151 3.517358 1.103541 5.134425 6.598092 5.766858 7.469371 7.172746 7.353362 8.850286 8.748911 9.421132 3.811462 3.651487 2.730138 3.802562 3.872845 4.351124 1.795489 1.792433 0.000000 0.988870 3.464100 5.959127 6.805519 9.156058 2.059791 3.248810 4.583629 5.839763 2.725435 2.647793 6.388203 7.807482 6.825789 8.605985 8.220500 8.573847 9.971878 9.942416 10.578621 3.542267 4.814808 4.789365 2.645829 3.758525 3.005493 2.483286 3.668466 2.992248 0.000000 1.973704 0.995573 3.333048 5.891242 7.674515 2.461639 2.017319 3.278999 4.074382 3.836075 3.144419 4.094098 5.447309 5.396381 6.508256 6.535928 5.973066 7.797982 7.356876 8.170761 2.442443 4.107440 3.410833 4.492791 4.496251 3.982221 3.846851 3.952929 2.775044 2.822242 0.000000 7.264202 4.796915 2.369967 6.209684 5.815754 6.987755 5.499536 5.150547 4.102508 7.991312 7.481073 2.707809 2.163229 4.949610 3.436531 4.691285 1.092868 3.921556 2.188101 3.451253 5.544733 6.093689 5.212410 9.010032 7.996862 7.972389 8.535520 7.580862 6.982140 8.214716 5.482868 0.000000 9.698773 7.769659 5.812308 5.063763 2.530944 8.870604 7.445149 6.482495 4.990728 9.094759 9.547484 4.676657 3.440177 4.231563 2.159433 2.691041 3.923401 1.094975 3.447936 2.192209 7.171654 6.690896 6.957973 10.174688 8.581970 8.928388 10.612612 9.191140 9.569034 10.640741 8.630086 5.015983 0.000000 9.646849 7.244627 4.797662 7.547043 6.175210 9.307890 7.770790 7.253445 5.939516 10.146070 9.860546 4.686171 3.441358 6.294078 3.921450 5.413332 2.174147 3.436556 1.095400 2.180056 7.666084 8.040925 7.396013 11.212820 10.031304 10.030307 10.938606 9.852019 9.426549 10.617919 7.935148 2.521001 4.357802 0.000000 10.673980 8.445983 6.100354 7.115806 4.948955 10.088804 8.553201 7.779781 6.280440 10.611166 10.726689 5.416128 3.935627 6.036166 3.443837 4.690326 3.445706 2.177383 2.182258 1.095040 8.323490 8.285542 8.092973 11.711260 10.280924 10.435539 11.823862 10.526166 10.511769 11.655881 9.239033 4.358032 2.534185 2.512529 0.000000 4.021747 1.480698 1.046516 4.909017 6.091047 3.746107 2.413732 2.583825 2.577731 4.959932 4.227446 2.025392 3.308657 4.022516 4.518856 4.849997 3.780214 5.751024 5.189891 6.031930 2.829951 3.682382 2.619418 5.877731 5.163532 5.120251 5.242038 4.530534 3.761671 4.942881 2.309595 3.346388 6.664521 5.808959 7.105684 0.000000 0.6899928 0.1872273 0.1543116 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= 225 225 225 225 225 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 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= 11628 NPrTT= 59808 LenC2= 10108 LenP2D= 32649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.700627407974 -955.828420045907 -0.127792637933 -955.907469596338 -0.079049550431 -954.060252596630 1.847216999707 -955.870718518564 -1.810465921934 -956.002257465427 -0.131538946863 -956.076837081663 -0.074579616236 -956.106204746362 -0.029367664699 -956.107159460251 -0.000954713889 -956.107594533060 -0.000435072809 -956.107611512415 -0.000016979355 -956.107618551856 -0.000007039441 -956.107866062490 -0.000247510634 -956.107866148543 -0.000000086053 -956.107866168735 -0.000000020193 -956.107866435270 -0.000000266535 -956.107866476686 -0.000000041416 -956.107866478534 -0.000000001848 -956.107866478733 -0.000000000199 -956.107866478783 -0.000000000050 -956.107866478796 -0.000000000013 -956.107866479 21 9.526250557845e+02 -5.357678095358e+03 1.887749158873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39895143e+00 -1.74777748e+00 6.29275226e-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 8 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 1 1 -0.002014853 -0.014534692 0.021465858 -0.012054669 -0.025946555 0.006137038 0.027915198 -0.027032798 0.000927328 0.046561961 0.058559335 -0.050465247 -0.017872567 0.080462267 0.015253564 -0.007000892 0.006289341 0.000226534 0.007421284 0.003641567 -0.007965669 0.007819179 0.004921991 -0.011931505 0.009311064 0.018842730 -0.010953241 -0.004799526 0.009601896 -0.001140554 -0.005640706 -0.006112372 -0.009798779 -0.025304541 0.001583863 0.008045717 0.011831380 0.003550698 -0.004994401 -0.048758431 -0.053681025 0.048282472 0.002846582 0.006148799 -0.000993408 0.016273091 -0.076101358 -0.015275461 0.002409070 -0.012541313 0.002259786 -0.007475404 0.009014918 0.001128070 -0.003636458 -0.010284520 0.002179025 -0.011614690 0.006796308 0.000730254 0.003856492 0.005147776 -0.004387439 -0.006790434 -0.002858380 0.005129556 0.003482624 0.000997076 0.004861173 0.007265627 -0.000658494 -0.001774930 -0.001872744 0.002030351 -0.003684083 -0.002498885 -0.000981185 0.003889719 0.007304068 0.003043306 0.002618419 -0.001243593 0.003444149 -0.004152097 -0.001026482 -0.002177207 0.000872752 0.014132451 0.001233221 0.000775257 0.003012195 0.002379314 -0.000947562 0.000892664 0.001049645 -0.000013338 0.001005582 0.001268859 -0.000210331 -0.002073050 -0.002302992 0.000609842 -0.003453874 0.000340063 0.000280223 -0.008208717 0.004865416 0.003015453 0.080462267 0.018170393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.132898343518 -956.132915620665 -0.000017277147 -956.132915430322 0.000000190343 -956.132915689279 -0.000000258957 -956.132915741523 -0.000000052244 -956.132915760805 -0.000000019281 -956.132915761879 -0.000000001075 -956.132915762081 -0.000000000202 -956.132915762111 -0.000000000030 -956.132915762122 -0.000000000010 -956.132915762 10 9.515973501858e+02 -5.315391679082e+03 1.867271081894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798024 -18.790950 -18.786406 -18.762458 -18.745399 -9.992539 -9.990763 -9.989006 -9.978483 -9.977669 -9.937692 -9.929641 -9.925826 -9.923174 -9.921689 -9.919923 -9.918764 -9.914045 -9.908188 -9.906559 -0.983388 -0.967250 -0.960048 -0.941730 -0.928640 -0.802537 -0.759614 -0.740594 -0.708199 -0.700496 -0.663835 -0.647485 -0.627479 -0.611843 -0.566069 -0.552560 -0.543714 -0.539544 -0.496678 -0.482732 -0.472189 -0.468064 -0.452444 -0.442285 -0.419221 -0.412743 -0.405413 -0.397262 -0.393162 -0.389692 -0.381581 -0.377498 -0.365833 -0.361526 -0.359011 -0.356678 -0.352014 -0.339924 -0.333972 -0.332591 -0.331714 -0.320919 -0.314221 -0.309727 -0.305756 -0.285772 -0.263474 -0.253179 -0.249911 -0.241832 -0.221312 -0.202970 -0.190292 -0.134766 -0.072645 -0.041125 -0.005193 0.005892 0.042111 0.049009 0.064582 0.085558 0.093279 0.097920 0.102607 0.106434 0.117688 0.119038 0.122582 0.123781 0.127163 0.137539 0.141576 0.144906 0.156841 0.162665 0.164424 0.172383 0.179978 0.191943 0.193666 0.194988 0.199841 0.202886 0.223453 0.230299 0.240205 0.247812 0.250138 0.259806 0.262640 0.268123 0.272755 0.280570 0.291757 0.292102 0.301638 0.307597 0.310298 0.320542 0.325627 0.333963 0.339827 0.346298 0.350922 0.354015 0.361846 0.364183 0.367386 0.378482 0.390171 0.394487 0.400844 0.402851 0.412029 0.414810 0.433831 0.440059 0.445366 0.450271 0.460144 0.470256 0.482879 0.485677 0.504908 0.510230 0.516035 0.526760 0.532972 0.560538 0.570710 0.575929 0.588984 0.594110 0.607409 0.620395 0.626356 0.645790 0.656601 0.688404 0.696114 0.717532 0.719321 0.729033 0.765006 0.772977 0.787612 0.814713 0.820555 0.836559 0.854256 0.862879 0.868821 0.884407 0.896506 0.908758 0.928615 0.934344 0.950906 0.956819 0.967047 0.981901 0.996400 1.016637 1.045461 1.047787 1.072036 1.078822 1.087278 1.098470 1.117335 1.129190 1.138290 1.139422 1.154559 1.184136 1.204927 1.207065 1.241836 1.246453 1.254050 1.282886 1.294275 1.320616 1.364888 1.463298 1.478949 1.644001 1.679714 1.688193 1.731699 1.800151 22.274648 22.451770 22.472927 22.559342 22.567649 22.575476 22.599526 22.613952 22.623217 22.643295 22.671554 22.690114 22.702910 22.751956 22.783106 41.483558 41.493815 41.535848 41.552305 41.576747 29.117712 29.118605 29.115397 29.116703 29.117110 15.954947 15.954064 15.961244 15.954411 15.959164 15.952301 15.951922 15.955603 15.955547 15.954040 15.953926 15.953208 15.954999 15.955559 15.955621 2.431554 2.505809 2.572073 2.673705 2.709172 1.551667 1.601558 1.622736 1.579739 1.678039 1.656837 1.348993 1.819527 1.530386 1.595181 1.673830 1.668771 1.612075 1.496881 1.264799 1.623323 1.507277 1.449508 1.419968 1.500019 1.410978 1.212278 1.475254 1.286527 1.246628 1.457781 1.895210 1.339816 1.627263 1.747901 1.706167 1.490821 1.479910 1.600466 1.317715 1.353971 1.818449 1.588036 1.840594 1.823230 2.289341 2.087752 2.110548 1.738763 1.303938 2.478376 1.718816 2.346634 1.991054 1.541308 1.658348 1.858422 1.694299 1.877413 1.776406 1.802882 1.516027 1.221491 1.468126 1.254675 1.512275 1.456078 1.503578 1.333266 1.505933 1.603013 1.461270 1.263841 1.497236 1.144950 1.417480 1.603631 1.409565 1.603446 1.621771 1.917184 1.574464 1.302861 1.437242 1.572837 1.598829 2.160140 1.573708 1.363317 1.574015 1.588835 1.777316 1.630854 1.454852 1.343110 1.748766 1.222044 1.576668 1.942353 1.897683 2.057222 1.760654 1.884103 1.871454 1.950501 1.871553 1.984214 1.475011 1.684604 2.375822 2.183431 2.091467 1.740875 2.131039 1.601810 2.148112 2.182788 1.925740 2.302316 2.154008 2.137697 2.088978 1.774574 1.806060 2.457456 2.193027 2.722700 2.767320 2.287360 2.151603 1.908598 2.030682 2.029091 1.921832 2.577698 2.717967 2.582094 2.307721 2.267535 2.523297 2.893331 2.662936 2.525386 2.602622 2.549046 2.365923 2.668354 2.443882 2.712568 2.505534 2.594256 2.870596 2.610087 2.759297 2.598817 2.899643 3.030821 2.926573 2.876805 2.897470 2.859507 2.918838 2.953031 2.697639 2.839849 2.846209 2.690070 2.696167 2.787244 2.735872 2.985627 2.674191 2.922588 2.756745 2.762258 3.005380 3.109737 2.857033 2.823187 2.812165 2.901091 2.980969 2.877757 2.845218 3.308435 3.207809 2.933052 4.959312 5.135672 4.936521 5.055259 5.193553 57.415367 57.414300 57.413962 57.410736 57.403138 57.412958 57.403104 57.399207 57.375827 57.392875 57.399048 57.397668 57.392689 57.391531 57.380871 105.849266 105.845915 105.845562 105.843843 105.841578 9.515973501858D+02 PT5751.900S Mon Mar 5 20:13:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 H H -0.499525 -0.518379 -0.412622 -0.137586 -0.112094 0.266663 -0.055384 -0.626152 0.188307 -0.745741 -0.745483 0.039783 0.266678 -0.147601 0.233961 -0.156359 -0.376730 -0.374949 -0.226550 -0.231771 0.254213 0.261559 0.256325 0.214889 0.245150 0.241940 0.212107 0.234913 0.250775 0.350837 0.388412 0.287077 0.279242 0.238881 0.239452 0.415762 0.00000 -9.99254 -9.99076 -9.98901 -9.97848 -9.97767 -9.93769 -9.92964 -9.92583 -9.92317 -9.92169 -9.91992 -9.91876 -9.91404 -9.90819 -9.90656 -0.98339 -0.96725 -0.96005 -0.94173 -0.92864 -0.80254 -0.75961 -0.74059 -0.70820 -0.70050 -0.66384 -0.64749 -0.62748 -0.61184 -0.56607 -0.55256 -0.54371 -0.53954 -0.49668 -0.48273 -0.47219 -0.46806 -0.45244 -0.44229 -0.41922 -0.41274 -0.40541 -0.39726 -0.39316 -0.38969 -0.38158 -0.37750 -0.36583 -0.36153 -0.35901 -0.35668 -0.35201 -0.33992 -0.33397 -0.33259 -0.33171 -0.32092 -0.31422 -0.30973 -0.30576 -0.28577 -0.26347 -0.25318 -0.24991 -0.24183 -0.22131 -0.20297 -0.19029 -0.13477 -0.07265 -0.04113 -0.00519 0.00589 0.04211 0.04901 0.06458 0.08556 0.09328 0.09792 0.10261 0.10643 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85953 0.93677 0.92922 1.03007 1.24766 1.16386 0.28718 0.49279 0.43897 1.13219 0.85970 0.92212 0.92697 1.18942 1.02802 1.26353 0.46910 0.31113 0.47128 1.13224 0.85949 0.94181 0.89100 1.16259 1.08622 1.22169 0.31929 0.31600 0.48176 1.13256 0.85912 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0.250031 0.270923 0.251458 0.208442 0.240593 0.240535 0.206213 0.239626 0.245909 0.355912 0.407636 0.292467 0.288739 0.236564 0.239052 0.424501 0.00000 1.72297011e+00 -2.03510092e+00 6.54145022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3794 -5.1727 1.6627 6.9785 -73.2462 -134.1676 -119.7913 3.7760 -3.3524 4.5272 35.8222 -25.0992 -10.7229 3.7760 -3.3524 4.5272 68.8728 -52.9159 25.5125 10.6421 -34.7917 29.8782 2.4512 0.7147 41.0927 -0.2773 -5278.6203 -1742.7504 -465.9804 100.3472 18.9275 226.8391 222.5149 36.6454 190.4736 -1364.0679 -1272.6504 -350.2693 17.4542 -4.6521 46.2161 0 -956.1329158 3.736E-9 1.143E-5 26.6329219,-18.6606769,-7.9722451,2.8073827,-2.4924248,3.365892 C01 [X(C15H16O5)] 1.7229701 -2.0351009 0.654145 @ -0.000009993 -0.000004296 -0.000018249 -0.000005238 0.000019501 0.000006342 0.000013170 0.000015788 -0.000018424 0.000006860 0.000018486 -0.000014021 0.000003427 -0.000014634 -0.000006724 0.000012178 -0.000022903 -0.000002271 0.000016664 0.000015065 0.000042087 0.000002310 -0.000008342 -0.000027565 0.000014525 0.000004243 -0.000002709 0.000008243 0.000009950 0.000003863 -0.000004339 -0.000002720 0.000003269 -0.000023178 -0.000002719 0.000029233 0.000001565 -0.000010682 0.000002949 0.000004771 -0.000040667 0.000006352 0.000000622 -0.000003341 -0.000001486 -0.000005224 0.000027304 -0.000015803 -0.000003662 0.000004041 0.000002816 -0.000009052 -0.000006696 0.000003111 0.000003822 -0.000000868 0.000005647 0.000005016 0.000008060 0.000001632 -0.000012111 0.000004158 -0.000014436 0.000000516 0.000006627 -0.000010439 0.000002799 0.000001923 0.000006783 -0.000007500 0.000000511 -0.000008043 -0.000006547 0.000001193 -0.000010894 -0.000001314 0.000002520 -0.000007671 -0.000005647 -0.000004754 0.000003046 0.000000079 -0.000009917 -0.000001564 0.000002518 -0.000006122 0.000003855 -0.000016830 0.000009233 0.000006324 0.000015663 -0.000017037 0.000001963 0.000001867 0.000001891 0.000007886 0.000003611 0.000003028 -0.000003609 -0.000000517 0.000005624 0.000010453 -0.000000516 0.000000625 -0.000001664 -0.000008556 -0.000004072 0.000017960 260.15749999999986 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264916 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1169.inp" -scrdir="/scratch/" chk=000264916-Freq.chk nprocshared=4 mem=7GB #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 000264916 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 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000056 0.090009 0.028275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.3903524617 232 544 232 73 73 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 0 260.15749999999986 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.558774 0.000000 5.020917 2.511133 0.000000 6.072592 5.091488 4.833084 0.000000 8.301806 6.813706 5.543245 2.798774 0.000000 1.502569 2.452784 4.649081 4.819835 7.256758 0.000000 2.353154 1.487075 3.208135 3.961916 6.056499 1.556466 0.000000 3.782785 2.430220 2.996084 2.838770 4.978772 2.615935 1.535946 0.000000 4.943845 3.145846 2.435027 2.403629 3.741238 3.978027 2.594651 1.523434 0.000000 2.483487 3.808082 5.741726 4.590381 7.179585 1.538404 2.551764 3.284913 4.515213 0.000000 2.480864 3.058050 5.120268 5.412328 7.936261 1.540318 2.584122 3.066290 4.571355 2.562030 0.000000 5.435573 3.177636 1.366571 3.655346 4.182625 4.768083 3.250370 2.573251 1.398218 5.559106 5.339680 0.000000 6.839485 4.582743 2.386434 4.212577 3.688183 6.206297 4.674175 3.941774 2.526538 6.885959 6.808046 1.480507 0.000000 5.980379 4.519958 3.758822 1.276061 2.442884 4.881243 3.686419 2.537236 1.464147 5.003180 5.515132 2.482403 2.937036 0.000000 7.655504 5.627873 3.703750 3.759392 2.414614 6.862669 5.391997 4.472417 2.952742 7.271981 7.513294 2.518683 1.425651 2.606414 0.000000 7.328675 5.651987 4.281837 2.438758 1.262261 6.344496 5.033483 3.969770 2.597580 6.482274 7.011558 2.921219 2.530448 1.553294 1.491915 0.000000 7.602019 5.202525 2.750930 5.627669 4.865522 7.166133 5.629148 5.082591 3.803132 8.002086 7.724004 2.514017 1.415577 4.351977 2.453219 3.822597 0.000000 9.010853 6.943257 4.846401 4.946169 2.872209 8.264839 6.780869 5.886647 4.367821 8.648550 8.923362 3.815423 2.460674 3.909243 1.415483 2.514430 2.828805 0.000000 8.963875 6.601890 4.163100 6.473233 5.100189 8.515050 6.967843 6.357371 4.976817 9.266653 9.097143 3.808865 2.451408 5.230135 2.826052 4.317933 1.412257 2.443873 0.000000 9.598829 7.363691 5.033947 6.193061 4.281600 9.003611 7.467723 6.700073 5.208494 9.557048 9.634816 4.321090 2.840591 5.057063 2.451215 3.812558 2.454180 1.410474 1.416081 0.000000 2.622268 2.114810 3.475460 3.907463 5.794704 2.169025 1.108957 2.189392 2.753353 2.664886 3.514127 3.360579 4.616897 3.624260 5.221118 4.840185 5.586269 6.554433 6.846600 7.267632 0.000000 4.140286 3.379523 4.050984 2.253879 4.824615 2.757972 2.165957 1.104960 2.111507 2.916305 3.166783 3.420579 4.632051 2.484445 4.868218 4.034235 5.895616 6.257712 7.080125 7.238540 2.632952 0.000000 4.076050 2.544653 3.050394 3.575364 5.609433 2.933412 2.151012 1.108034 2.171245 3.857783 2.822928 2.900776 4.266106 3.245168 4.929343 4.573212 5.264741 6.307043 6.566938 7.015918 3.074319 1.786271 0.000000 2.811122 4.615579 6.718873 5.543458 8.198818 2.188337 3.517900 4.265337 5.573797 1.106031 2.773220 6.612969 7.965645 6.047700 8.362161 7.543050 9.064151 9.742133 10.346666 10.654654 3.699507 3.851117 4.684455 0.000000 3.451980 4.238064 5.811197 3.790218 6.499839 2.197240 2.830443 3.016264 4.179817 1.104152 2.886333 5.401450 6.654460 4.412197 6.866216 5.913530 7.881699 8.229336 9.088424 9.245622 2.999753 2.308392 3.613538 1.783479 0.000000 2.671280 4.029926 5.851206 4.694094 7.067067 2.184235 2.789940 3.692253 4.655782 1.103785 3.513665 5.624002 6.850560 5.055093 7.185012 6.415214 7.946077 8.507608 9.156040 9.409185 2.442589 3.401496 4.469653 1.791754 1.789332 0.000000 2.738115 3.973669 6.173456 6.310370 8.921978 2.187699 3.535477 4.133512 5.645894 2.833533 1.106619 6.432281 7.903111 6.525524 8.595262 8.044232 8.808617 10.008030 10.187608 10.731686 4.340459 4.109663 3.912884 2.593463 3.288078 3.804717 0.000000 3.452208 3.623658 5.277756 4.858724 7.453657 2.195465 2.929573 2.849075 4.343648 2.812739 1.103996 5.276313 6.686030 5.099886 7.244250 6.613423 7.705707 8.644722 9.029301 9.449454 3.875921 2.686931 2.493088 3.079287 2.697490 3.849933 1.780203 0.000000 2.736086 2.690480 4.673576 5.882430 8.201961 2.188278 2.777746 3.239913 4.626151 3.517358 1.103542 5.134425 6.598091 5.766858 7.469371 7.172747 7.353361 8.850286 8.748910 9.421132 3.811462 3.651487 2.730138 3.802562 3.872845 4.351124 1.795489 1.792433 0.000000 0.988869 3.464100 5.959126 6.805519 9.156058 2.059791 3.248809 4.583629 5.839763 2.725435 2.647793 6.388203 7.807481 6.825789 8.605984 8.220500 8.573847 9.971878 9.942415 10.578620 3.542267 4.814808 4.789365 2.645829 3.758525 3.005493 2.483286 3.668466 2.992247 0.000000 1.973703 0.995574 3.333048 5.891242 7.674514 2.461639 2.017319 3.279000 4.074382 3.836075 3.144420 4.094099 5.447309 5.396381 6.508256 6.535929 5.973066 7.797982 7.356876 8.170761 2.442443 4.107440 3.410834 4.492790 4.496251 3.982220 3.846850 3.952929 2.775043 2.822240 0.000000 7.264201 4.796914 2.369967 6.209684 5.815754 6.987755 5.499536 5.150547 4.102508 7.991311 7.481073 2.707809 2.163229 4.949610 3.436531 4.691285 1.092868 3.921556 2.188101 3.451254 5.544732 6.093689 5.212409 9.010031 7.996862 7.972389 8.535520 7.580862 6.982139 8.214715 5.482868 0.000000 9.698774 7.769659 5.812308 5.063764 2.530945 8.870604 7.445150 6.482495 4.990729 9.094760 9.547485 4.676658 3.440177 4.231563 2.159433 2.691041 3.923401 1.094975 3.447936 2.192208 7.171654 6.690897 6.957973 10.174688 8.581971 8.928388 10.612612 9.191140 9.569034 10.640741 8.630086 5.015983 0.000000 9.646848 7.244627 4.797662 7.547043 6.175209 9.307890 7.770789 7.253445 5.939516 10.146070 9.860546 4.686170 3.441358 6.294078 3.921450 5.413331 2.174147 3.436555 1.095400 2.180057 7.666083 8.040924 7.396013 11.212819 10.031304 10.030306 10.938605 9.852018 9.426548 10.617918 7.935148 2.521001 4.357801 0.000000 10.673980 8.445982 6.100354 7.115807 4.948955 10.088804 8.553201 7.779781 6.280441 10.611166 10.726689 5.416128 3.935627 6.036166 3.443837 4.690327 3.445705 2.177383 2.182258 1.095040 8.323490 8.285541 8.092973 11.711260 10.280924 10.435539 11.823862 10.526166 10.511769 11.655880 9.239033 4.358032 2.534185 2.512528 0.000000 4.021747 1.480697 1.046516 4.909018 6.091047 3.746107 2.413732 2.583826 2.577732 4.959932 4.227447 2.025392 3.308657 4.022517 4.518857 4.849998 3.780215 5.751024 5.189891 6.031930 2.829950 3.682382 2.619419 5.877731 5.163533 5.120251 5.242038 4.530534 3.761670 4.942880 2.309595 3.346388 6.664521 5.808959 7.105684 0.000000 C15H16O5 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 0 260.15749999999986 AuxInfo=1/0/N:10,11,19,20,17,18,8,13,15,9,7,12,16,14,6,2,3,5,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:36OOOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s7;s8;s6;s6;s3s9;s12;s4s9;s13;s5s14s15;s13;s15;s17;s18s19;s7;s8;s8;s10;s10;s10;s11;s11;s11;s1;s2;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6899928 0.1872273 0.1543116 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= 11628 NPrTT= 59808 LenC2= 10108 LenP2D= 32649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.732665980162 -955.772735243695 -0.040069263533 -955.440611749800 0.332123493895 -955.790022633996 -0.349410884196 -956.072340000585 -0.282317366589 -956.116101709443 -0.043761708858 -956.129573344941 -0.013471635498 -956.132332713473 -0.002759368532 -956.132893411979 -0.000560698506 -956.132999756008 -0.000106344029 -956.133011369113 -0.000011613105 -956.133013521777 -0.000002152664 -956.132909463505 0.000104058272 -956.132909163625 0.000000299880 -956.132909456722 -0.000000293096 -956.132910053653 -0.000000596932 -956.132910144578 -0.000000090924 -956.132910147032 -0.000000002454 -956.132910147255 -0.000000000223 -956.132910147365 -0.000000000111 -956.132910147369 -0.000000000004 -956.132910147402 -0.000000000033 -956.132910147 22 9.515971653126e+02 -5.315390952450e+03 1.867270524529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 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= 1.16D-14 1.00D-09 XBig12= 8.61D+02 1.54D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.58D+02 2.68D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.72D-01 7.16D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.90D-04 1.80D-03. 78 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.88D-08 2.39D-05. 12 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.02D-11 2.58D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.05D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.510 -19.404 207.181 -9.987 -1.140 97.789 426.103 -70.043 584.167 -25.036 -3.704 157.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2900.800S Mon Mar 5 20:25:22 2018 -18.79803 -18.79096 -18.78642 -18.76245 -18.74540 -9.99256 -9.99077 -9.98901 -9.97848 -9.97767 -9.93770 -9.92965 -9.92583 -9.92318 -9.92169 -9.91993 -9.91878 -9.91404 -9.90818 -9.90658 -0.98339 -0.96726 -0.96005 -0.94174 -0.92864 -0.80254 -0.75962 -0.74060 -0.70820 -0.70050 -0.66384 -0.64749 -0.62748 -0.61185 -0.56607 -0.55256 -0.54372 -0.53955 -0.49668 -0.48273 -0.47219 -0.46807 -0.45245 -0.44229 -0.41922 -0.41275 -0.40542 -0.39727 -0.39316 -0.38970 -0.38159 -0.37750 -0.36584 -0.36153 -0.35901 -0.35668 -0.35202 -0.33993 -0.33398 -0.33260 -0.33172 -0.32092 -0.31422 -0.30973 -0.30576 -0.28578 -0.26348 -0.25319 -0.24992 -0.24183 -0.22131 -0.20298 -0.19029 -0.13477 -0.07265 -0.04113 -0.00520 0.00589 0.04211 0.04901 0.06458 0.08556 0.09328 0.09791 0.10260 0.10642 0.11769 0.11902 0.12259 0.12377 0.12715 0.13754 0.14157 0.14490 0.15684 0.16267 0.16442 0.17235 0.17997 0.19194 0.19366 0.19498 0.19983 0.20284 0.22344 0.23030 0.24019 0.24779 0.25003 0.25976 0.26262 0.26810 0.27275 0.28052 0.29167 0.29208 0.30163 0.30758 0.31028 0.32054 0.32562 0.33394 0.33982 0.34627 0.35093 0.35397 0.36183 0.36417 0.36738 0.37845 0.39018 0.39444 0.40081 0.40285 0.41199 0.41483 0.43382 0.44006 0.44538 0.45025 0.46012 0.47027 0.48290 0.48569 0.50493 0.51023 0.51602 0.52677 0.53298 0.56055 0.57071 0.57593 0.58899 0.59414 0.60742 0.62041 0.62637 0.64581 0.65660 0.68841 0.69611 0.71754 0.71932 0.72906 0.76499 0.77299 0.78762 0.81472 0.82056 0.83657 0.85425 0.86286 0.86883 0.88441 0.89652 0.90876 0.92861 0.93434 0.95088 0.95682 0.96705 0.98188 0.99627 1.01664 1.04539 1.04777 1.07204 1.07880 1.08729 1.09846 1.11730 1.12917 1.13825 1.13940 1.15456 1.18411 1.20493 1.20705 1.24184 1.24645 1.25406 1.28288 1.29426 1.32058 1.36487 1.46329 1.47895 1.64401 1.67971 1.68821 1.73172 1.80015 22.27464 22.45177 22.47292 22.55934 22.56765 22.57547 22.59952 22.61394 22.62321 22.64329 22.67155 22.69011 22.70290 22.75194 22.78310 41.48355 41.49381 41.53585 41.55230 41.57674 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 O 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 H H -0.518372 -0.573512 -0.412057 -0.185600 -0.146527 0.250885 -0.022467 -0.603251 0.196809 -0.712545 -0.727176 0.033290 0.311125 -0.172677 0.290697 -0.193500 -0.380371 -0.375721 -0.223725 -0.233815 0.249928 0.270893 0.251457 0.208483 0.240629 0.240557 0.206207 0.239619 0.245894 0.355908 0.407633 0.292468 0.288718 0.236567 0.239050 0.424500 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 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.162464 -0.165879 0.012444 -0.185600 -0.146527 0.250885 0.227461 -0.080901 0.196809 -0.022877 -0.035456 0.033290 0.311125 -0.172677 0.290697 -0.193500 -0.087904 -0.087004 0.012842 0.005236 0.00000 -1.87178226e+00 -2.00819454e+00 -5.13766900e-02 2.55509639e+02 -1.94040372e+01 2.07180615e+02 -9.98652869e+00 -1.14018820e+00 9.77889997e+01 -6.8902 -5.9495 -0.0007 -0.0007 -0.0007 3.4983 26.6343 41.7689 56.9089 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 26.5051 41.5850 56.9077 74.2638 93.7076 126.5775 151.3889 175.6747 190.4085 199.2085 216.2083 258.2777 266.0240 275.4204 280.4241 301.7043 332.7366 361.4735 368.8757 383.5603 402.6413 411.1223 421.4581 444.8829 451.9262 472.1772 496.8809 518.1645 547.7017 567.5527 598.4064 629.3827 657.5682 679.4598 693.7438 734.5016 762.9433 791.7574 797.4459 858.5106 871.3541 882.7790 924.4559 925.8960 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