Gaussian 09 GINC-KIMIK2070 CBGUSER 000227897 EM64L-G09RevD.01 7-Jan-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 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2207.inp" -scrdir="/scratch/" chk=000227897.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 000227897 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 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 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 17 17 18 7 14 11 14 5 6 8 9 7 19 20 11 21 22 10 23 24 25 26 27 28 11 12 13 15 14 16 17 29 18 30 18 31 32 1.3522 1.4578 1.2137 1.1976 1.5537 1.5432 1.536 1.5349 1.4896 1.1127 1.1134 1.5176 1.1096 1.1108 1.3709 1.0968 1.0961 1.095 1.0968 1.0953 1.0964 1.4812 1.4541 1.4159 1.4145 1.4506 1.4167 1.3845 1.0995 1.3827 1.0934 1.4116 1.0919 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 8 4 4 4 7 7 19 4 4 4 11 11 21 1 1 5 4 4 4 23 23 24 4 4 4 26 26 27 7 7 11 2 2 6 10 10 13 12 12 14 1 1 3 12 12 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 8 9 8 9 9 7 19 20 19 20 20 11 21 22 21 22 22 5 10 10 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 6 10 10 13 15 15 14 16 16 3 13 13 17 29 29 18 30 30 18 31 31 17 32 32 121.68 108.342 108.9334 109.8877 109.606 110.2285 109.8132 111.7678 110.6129 110.4635 110.4663 108.9698 104.2953 114.2963 110.5579 110.0851 108.0862 108.7389 104.6029 110.1536 123.2566 126.5881 111.286 111.6046 112.3715 106.8331 107.0642 107.381 112.04 111.8894 111.4951 107.2389 106.8054 107.0632 118.6482 119.2867 122.0636 119.3982 123.9928 116.5934 118.4472 123.3635 118.1891 121.7015 120.5053 117.7931 111.0893 115.6211 133.2895 120.722 119.1057 120.1716 120.1895 118.8388 120.9716 120.8449 119.9161 119.239 119.549 120.6894 119.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 4 4 21 21 22 22 1 1 5 5 7 7 12 12 7 7 11 11 10 10 15 15 10 10 13 13 12 12 16 16 12 12 14 14 12 12 29 29 13 13 30 30 15 15 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 3 13 7 19 20 7 19 20 7 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 10 1 10 1 10 2 10 2 10 2 10 11 12 11 12 2 6 2 6 13 15 13 15 14 16 14 16 17 29 17 29 1 3 1 3 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.0922 0.4618 179.3535 -0.7616 -46.5925 -170.1278 74.9154 -165.7659 70.6987 -44.2581 73.8921 -49.6432 -164.6 55.3468 -66.8675 178.0555 174.0953 51.881 -63.196 -64.9255 172.8601 57.7832 -179.3398 -60.0937 60.5997 62.2781 -178.4759 -57.7825 -58.9519 60.2941 -179.0124 -58.939 61.5398 -178.5865 60.3981 -179.1231 -59.2494 -178.7467 -58.2679 61.6058 -158.731 21.7336 -35.1129 145.3517 78.9024 -100.6331 145.1663 -36.2122 -91.2788 87.3427 21.729 -159.6495 179.9071 0.3354 -0.6145 179.8139 -173.985 7.4636 5.5742 -172.9772 -0.7771 179.3785 179.6664 -0.178 0.4458 -179.6872 -179.7017 0.1653 179.692 -0.6009 -0.1528 179.5543 0.2931 -179.8544 -179.5773 0.2751 -0.0514 179.9589 179.8207 -0.1691 0.0263 179.9916 -179.6777 0.2876 -0.0783 179.9761 179.9112 -0.0344 0.0918 -179.9621 -179.8737 0.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 48006 LenC2= 8523 LenP2D= 28501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.19D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00304 0.00568 0.00674 0.01218 0.01318 0.01425 0.01517 0.01659 0.01723 0.01787 0.01830 0.02014 0.02023 0.02101 0.02115 0.02147 0.02202 0.02717 0.03680 0.03835 0.04610 0.04728 0.04996 0.05373 0.05425 0.05514 0.05544 0.05571 0.06845 0.08728 0.09644 0.09681 0.10405 0.13215 0.13427 0.15685 0.15838 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16011 0.16050 0.16090 0.20476 0.21996 0.22713 0.24582 0.24855 0.24991 0.25004 0.26229 0.26644 0.27100 0.28734 0.28874 0.29580 0.30145 0.30932 0.32238 0.32329 0.32530 0.32656 0.33650 0.33731 0.34043 0.34057 0.34105 0.34160 0.34218 0.34418 0.34496 0.34599 0.35027 0.35618 0.38375 0.39830 0.40525 0.42758 0.44135 0.46604 0.47259 0.49043 0.51980 0.55023 0.81513 1.05202 RFO step: Lambda=-7.52804691D-06. 1 2 3 0.00115738 0.00000228 0.00000000 0.00000190 0.00000138 0.00000138 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 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 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 2.62175 2.76563 2.40321 2.34732 2.93434 2.93422 2.92511 2.93238 2.84717 2.08972 2.09899 2.89344 2.10046 2.08623 2.62720 2.08857 2.09017 2.09046 2.08757 2.08913 2.08832 2.81785 2.78436 2.71612 2.69515 2.77272 2.68526 2.65825 2.06233 2.65097 2.06871 2.68130 2.07053 2.06856 2.13832 1.87042 1.90948 1.93129 1.91678 1.92896 1.90664 1.97175 1.94264 1.91211 1.89124 1.88753 1.85406 1.99810 1.90318 1.94476 1.87319 1.87180 1.86715 1.93803 2.14018 2.20496 1.93240 1.93557 1.94509 1.88009 1.88376 1.88456 1.95878 1.92916 1.92625 1.88339 1.87987 1.88391 2.04375 2.07443 2.16500 2.08128 2.14548 2.05611 2.07478 2.15596 2.05243 2.12734 2.11405 2.04180 2.02695 2.01089 2.24532 2.10603 2.06518 2.11197 2.09739 2.06353 2.12226 2.11526 2.07827 2.08966 2.08121 2.10003 2.10194 -3.12599 0.01113 3.12265 -0.02595 -0.82609 -2.95850 1.27940 -2.90340 1.24738 -0.79791 1.27821 -0.85419 -2.89948 0.96504 -1.13324 3.09285 3.03763 0.93935 -1.11774 -1.14074 3.04416 0.98707 -3.13487 -1.04878 1.05135 1.09995 -3.09715 -0.99702 -1.01831 1.06778 -3.11528 -1.01342 1.09003 -3.11040 1.05564 -3.12409 -1.04133 -3.11669 -1.01323 1.06953 -2.76134 0.38492 -0.60038 2.54588 1.40240 -1.73452 2.54232 -0.62553 -1.62598 1.48935 0.37514 -2.79272 -3.12737 0.01507 0.00904 -3.13170 -3.06153 0.10736 0.07916 -3.03514 -0.02453 3.12406 3.11798 -0.01661 0.00876 -3.13458 -3.13942 0.00043 3.13375 -0.01214 -0.00093 3.13637 0.01547 -3.13418 -3.12445 0.00910 0.00037 -3.14158 3.14030 -0.00165 0.00064 3.14156 -3.13654 0.00437 -0.00068 3.14109 3.14129 -0.00012 0.00018 3.14159 -3.14073 0.00068 0.00000 -0.00026 -0.00148 -0.00027 0.00012 -0.00002 -0.00021 -0.00009 -0.00043 0.00003 0.00003 0.00015 0.00002 0.00018 0.00017 0.00015 0.00011 0.00015 0.00019 0.00011 0.00015 0.00071 0.00040 0.00020 0.00026 0.00060 0.00030 0.00009 -0.00012 0.00012 -0.00003 0.00029 0.00002 0.00009 0.00030 0.00011 -0.00009 -0.00003 -0.00003 -0.00007 0.00012 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00013 -0.00002 -0.00001 0.00002 -0.00008 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00003 -0.00001 0.00005 0.00006 0.00010 -0.00007 -0.00009 -0.00007 0.00019 -0.00010 -0.00009 0.00019 0.00026 -0.00045 -0.00007 0.00006 0.00000 0.00006 -0.00011 0.00005 0.00020 -0.00021 0.00002 0.00007 0.00004 -0.00012 0.00010 -0.00003 -0.00007 -0.00004 0.00010 -0.00006 -0.00003 0.00008 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00006 -0.00003 0.00010 0.00000 0.00008 0.00003 -0.00007 0.00001 0.00011 0.00002 0.00009 0.00003 0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00007 -0.00006 0.00007 -0.00002 0.00014 0.00006 0.00006 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 0.00004 -0.00006 0.00003 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00281 -0.00068 -0.00042 0.00007 -0.00021 -0.00024 0.00003 -0.00010 0.00003 0.00001 0.00046 0.00006 0.00019 0.00049 0.00022 0.00020 0.00023 0.00025 0.00021 0.00024 0.00095 -0.00001 0.00022 0.00030 0.00018 0.00046 0.00001 -0.00006 0.00005 0.00002 0.00045 0.00005 0.00009 0.00040 0.00034 -0.00011 -0.00026 -0.00003 -0.00023 0.00029 0.00024 -0.00011 0.00026 -0.00005 -0.00029 -0.00007 0.00014 0.00034 0.00005 -0.00038 -0.00009 -0.00010 0.00041 0.00014 -0.00055 0.00000 0.00000 0.00003 -0.00008 0.00001 0.00003 0.00000 0.00009 0.00020 -0.00011 -0.00015 -0.00004 0.00094 -0.00024 -0.00070 0.00100 0.00014 -0.00124 0.00046 -0.00030 -0.00015 0.00029 -0.00008 -0.00021 -0.00045 -0.00102 0.00147 0.00022 0.00004 -0.00026 0.00021 -0.00015 -0.00006 -0.00001 0.00011 -0.00011 -0.00018 0.00030 -0.00011 0.00015 0.00000 0.00076 0.00056 0.00056 0.00054 0.00054 0.00047 0.00044 0.00044 0.00034 0.00032 0.00032 0.00066 0.00081 0.00069 0.00072 0.00087 0.00074 0.00090 0.00105 0.00093 -0.00014 -0.00024 -0.00018 -0.00047 -0.00057 -0.00051 -0.00035 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-0.00053 -0.00077 0.00010 -0.00097 -0.00121 -0.00034 0.00118 -0.00035 0.00131 0.00135 -0.00018 0.00148 0.00218 0.00065 0.00231 -0.00052 -0.00090 -0.00054 -0.00099 -0.00138 -0.00101 -0.00102 -0.00141 -0.00104 -0.00075 -0.00088 -0.00048 -0.00113 -0.00126 -0.00086 -0.00063 -0.00077 -0.00037 -0.00034 -0.00010 -0.00057 -0.00033 -0.00128 -0.00104 0.00332 -0.00095 0.00501 0.00073 0.00369 -0.00059 -0.00022 -0.00133 -0.00048 -0.00159 -0.00366 0.00079 -0.00248 0.00197 0.00106 0.00185 -0.00014 0.00065 0.00056 0.00074 -0.00018 0.00000 -0.00062 -0.00100 0.00016 -0.00022 -0.00183 0.00237 -0.00199 0.00221 -0.00024 -0.00014 -0.00007 0.00003 -0.00007 -0.00025 0.00032 0.00013 0.00033 0.00024 0.00022 0.00013 -0.00017 -0.00009 0.00001 0.00010 2.62127 2.76556 2.40112 2.34655 2.93465 2.93392 2.92443 2.93186 2.84611 2.08986 2.09911 2.89391 2.10046 2.08677 2.62736 2.08886 2.09036 2.09069 2.08796 2.08927 2.08860 2.81980 2.78516 2.71645 2.69564 2.77371 2.68590 2.65819 2.06210 2.65094 2.06866 2.68189 2.07055 2.06871 2.13955 1.87076 1.90935 1.93054 1.91702 1.92845 1.90744 1.97141 1.94233 1.91289 1.89180 1.88777 1.85311 1.99856 1.90401 1.94410 1.87367 1.87203 1.86571 1.93816 2.14010 2.20491 1.93249 1.93577 1.94556 1.87964 1.88348 1.88449 1.95898 1.92978 1.92700 1.88284 1.87915 1.88353 2.04487 2.07407 2.16425 2.08220 2.14651 2.05404 2.07477 2.15601 2.05238 2.12775 2.11365 2.04178 2.02768 2.00975 2.24575 2.10638 2.06557 2.11123 2.09780 2.06358 2.12181 2.11504 2.07896 2.08919 2.08112 2.10053 2.10153 -3.12580 0.01110 3.12058 -0.02436 -0.82622 -2.95886 1.27991 -2.90394 1.24661 -0.79780 1.27724 -0.85540 -2.89981 0.96621 -1.13359 3.09416 3.03898 0.93917 -1.11626 -1.13857 3.04481 0.98938 -3.13539 -1.04968 1.05081 1.09895 -3.09852 -0.99803 -1.01934 1.06637 -3.11632 -1.01418 1.08915 -3.11088 1.05452 -3.12534 -1.04219 -3.11732 -1.01400 1.06916 -2.76168 0.38482 -0.60095 2.54555 1.40112 -1.73556 2.54564 -0.62648 -1.62097 1.49009 0.37882 -2.79330 -3.12759 0.01374 0.00856 -3.13329 -3.06519 0.10815 0.07668 -3.03316 -0.02347 3.12591 3.11784 -0.01597 0.00932 -3.13384 -3.13959 0.00042 3.13313 -0.01314 -0.00077 3.13615 0.01364 -3.13180 -3.12644 0.01130 0.00013 3.14147 3.14023 -0.00162 0.00057 3.14130 -3.13622 0.00451 -0.00035 3.14133 3.14150 0.00001 0.00001 3.14151 -3.14072 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001483 0.000164 0.004792 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.878570e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 17 17 18 7 14 11 14 5 6 8 9 7 19 20 11 21 22 10 23 24 25 26 27 28 11 12 13 15 14 16 17 29 18 30 18 31 32 1.3874 1.4635 1.2717 1.2421 1.5528 1.5527 1.5479 1.5517 1.5067 1.1058 1.1107 1.5311 1.1115 1.104 1.3903 1.1052 1.1061 1.1062 1.1047 1.1055 1.1051 1.4911 1.4734 1.4373 1.4262 1.4673 1.421 1.4067 1.0913 1.4028 1.0947 1.4189 1.0957 1.0946 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 5 5 5 6 6 8 4 4 4 7 7 19 4 4 4 11 11 21 1 1 5 4 4 4 23 23 24 4 4 4 26 26 27 7 7 11 2 2 6 10 10 13 12 12 14 1 1 3 12 12 17 13 13 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 8 9 8 9 9 7 19 20 19 20 20 11 21 22 21 22 22 5 10 10 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 6 10 10 13 15 15 14 16 16 3 13 13 17 29 29 18 30 30 18 31 31 17 32 32 122.5164 107.167 109.4049 110.6547 109.8234 110.5215 109.2423 112.9728 111.3053 109.5558 108.3603 108.1472 106.2299 114.4829 109.0444 111.4264 107.3257 107.2463 106.9801 111.041 122.6235 126.3349 110.7186 110.8998 111.4454 107.7215 107.9314 107.9776 112.2299 110.5326 110.3662 107.9101 107.7085 107.9402 117.0982 118.8563 124.0455 119.2484 122.927 117.8064 118.8759 123.5274 117.5955 121.8878 121.1259 116.9862 116.1356 115.2155 128.6474 120.6666 118.3261 121.0068 120.1719 118.2317 121.5964 121.1952 119.0762 119.7286 119.2448 120.3229 120.4323 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 14 14 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 4 4 21 21 22 22 1 1 5 5 7 7 12 12 7 7 11 11 10 10 15 15 10 10 13 13 12 12 16 16 12 12 14 14 12 12 29 29 13 13 30 30 15 15 31 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 3 13 7 19 20 7 19 20 7 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 10 1 10 1 10 2 10 2 10 2 10 11 12 11 12 2 6 2 6 13 15 13 15 14 16 14 16 17 29 17 29 1 3 1 3 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -179.1062 0.6377 178.9144 -1.4869 -47.3317 -169.5093 73.3041 -166.3527 71.4697 -45.7168 73.2362 -48.9414 -166.1279 55.2926 -64.9301 177.2074 174.0433 53.8205 -64.0419 -65.3599 174.4174 56.5549 -179.6147 -60.0905 60.2379 63.0223 -177.4535 -57.1251 -58.345 61.1791 -178.4924 -58.0649 62.4542 -178.2125 60.484 -178.9969 -59.6637 -178.573 -58.0538 61.2794 -158.2132 22.0546 -34.3995 145.8683 80.3517 -99.3806 145.6643 -35.8403 -93.162 85.3335 21.4937 -160.0108 -179.1854 0.8636 0.5179 -179.4331 -175.4126 6.1514 4.5356 -173.9004 -1.4053 178.9956 178.6473 -0.9518 0.5018 -179.5983 -179.8753 0.0246 179.5507 -0.6953 -0.0532 179.7008 0.8862 -179.5751 -179.0176 0.5211 0.0214 180.0007 179.926 -0.0947 0.0369 179.998 -179.7105 0.2507 -0.039 179.9715 179.9824 -0.0071 0.0103 179.9999 -179.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764971 0.000000 2.194487 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H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85918 0.95450 0.90540 1.05650 1.17537 1.20662 0.18184 0.31673 0.44616 1.13242 0.85923 0.96894 0.85659 1.33416 1.10495 0.97593 0.41182 0.21054 0.35088 1.13245 0.85918 0.97675 0.83337 1.26945 1.11947 1.02068 0.37821 0.21384 0.34699 1.17436 0.81408 0.72529 0.47305 0.86489 0.84395 0.86659 -0.00164 -0.01072 -0.07186 1.17423 0.81406 0.72091 0.67844 0.85632 0.91079 0.92722 0.06387 0.15762 0.24114 1.17425 0.81404 0.72192 0.67854 0.87693 0.90363 0.90992 0.11848 0.13608 0.23069 1.17446 0.81364 0.77787 0.34408 0.89919 0.87036 0.75450 -0.08368 0.03219 0.18145 1.17423 0.81422 0.72548 0.70891 0.87821 0.92465 0.91935 0.15464 0.23641 0.22623 1.17421 0.81425 0.72353 0.70850 0.93220 0.92832 0.86665 0.23222 0.23658 0.13037 1.17417 0.81374 0.73797 0.46319 0.91278 0.90864 0.85157 -0.08280 0.00021 0.26330 1.17452 0.81364 0.78897 0.32615 0.93302 0.88046 0.69275 0.06449 0.08910 0.14934 1.17433 0.81370 0.75442 0.43755 0.91605 0.93834 0.76194 -0.14132 -0.18056 0.20423 1.17422 0.81381 0.74601 0.46543 0.93587 0.89204 0.82913 -0.07864 -0.07833 0.24220 1.17453 0.81366 0.80158 0.23069 0.77536 0.94691 0.76671 0.19062 0.11360 0.15958 1.17433 0.81394 0.75209 0.57104 0.94331 0.94909 0.74182 0.04566 0.16696 0.21716 1.17436 0.81395 0.75461 0.56759 0.92194 0.95982 0.74010 0.09195 0.12433 0.21552 1.17441 0.81403 0.75843 0.53324 0.93627 0.94422 0.73069 -0.00012 0.11239 0.23308 1.17437 0.81411 0.75508 0.52590 0.94873 0.92136 0.75667 0.15066 -0.04511 0.23603 0.50485 0.24037 0.50551 0.24129 0.50733 0.24956 0.50659 0.24856 0.51388 0.25805 0.51435 0.26195 0.51546 0.26630 0.51504 0.24982 0.51479 0.26348 0.51374 0.26014 0.50127 0.18530 0.51220 0.21753 0.51701 0.24418 0.51797 0.23976 -1.7126 -1.1742 -0.2512 2.0916 -86.2116 -122.1788 -104.2283 -11.8106 1.5296 -0.1472 17.9947 -17.9726 -0.0221 -11.8106 1.5296 -0.1472 64.9890 -29.0043 -7.5028 7.2520 -20.0377 2.6755 1.4824 5.2100 1.5851 -0.8871 -3852.5910 -1720.1178 -297.7839 -8.7898 14.5658 -115.8762 -2.5657 5.8161 -0.7763 -927.1929 -769.9146 -299.2967 -4.6492 -4.0592 24.8944 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853026 0.000000 2.299205 6.500156 0.000000 3.738291 3.692574 6.021623 0.000000 2.386587 4.232026 4.675235 1.552786 0.000000 4.221533 2.421666 6.395887 1.552721 2.499071 0.000000 1.387373 3.637733 3.580343 2.550951 1.506656 2.844475 0.000000 4.914092 4.923094 7.199651 1.547903 2.530668 2.537141 3.878325 0.000000 4.202586 4.005355 6.306577 1.551750 2.553218 2.551111 3.177575 2.527277 0.000000 2.436658 2.429477 4.158672 2.992131 2.585532 2.588051 1.390254 4.454930 3.470303 0.000000 3.763966 1.271726 5.642395 2.593427 2.964400 1.531142 2.458647 3.931227 3.134460 1.491141 0.000000 2.851970 3.012574 3.716449 4.446123 3.903213 3.974369 2.465960 5.924051 4.727947 1.473417 2.618115 0.000000 2.474743 4.440033 2.443815 5.246840 4.335260 5.085532 2.838928 6.676138 5.500061 2.506433 3.903068 1.437310 0.000000 1.463511 5.258752 1.242146 5.015266 3.787081 5.244628 2.499910 6.298116 5.335377 2.924292 4.412521 2.539054 1.467258 0.000000 4.277435 2.871909 4.890627 5.399358 5.134370 4.616047 3.793203 6.869955 5.580442 2.554684 3.096400 1.426213 2.449305 3.814909 0.000000 3.767290 5.409567 2.902979 6.645674 5.753223 6.400683 4.259606 8.090483 6.814891 3.820597 5.104575 2.489284 1.420977 2.462563 2.832902 0.000000 5.113169 4.208004 5.116112 6.748868 6.357032 6.018719 4.926302 8.233485 6.863144 3.832976 4.502408 2.461579 2.810208 4.276153 1.406685 2.434339 0.000000 4.922128 5.322607 4.304781 7.296300 6.629812 6.798467 5.127198 8.782630 7.411646 4.341458 5.351435 2.869063 2.447621 3.761138 2.461624 1.402831 1.418884 0.000000 2.464265 5.178710 4.572996 2.209478 1.105832 3.477075 2.131313 2.886545 2.732079 3.387806 3.930234 4.549378 4.724311 3.903373 5.858273 6.097532 6.992358 7.106813 0.000000 2.803304 4.702137 4.962099 2.190778 1.110737 2.842940 2.132183 2.653525 3.502167 3.149040 3.462893 4.408846 4.781287 4.165798 5.623882 6.169106 6.822945 7.067448 1.772906 0.000000 4.470365 2.941909 6.606627 2.184654 2.760179 1.111514 3.183181 2.715380 3.507690 3.029837 2.143248 4.352073 5.395351 5.499164 4.998770 6.695298 6.364411 7.112934 3.812200 2.650130 0.000000 5.256850 2.513014 7.408637 2.209554 3.483097 1.103986 3.874798 2.832243 2.787805 3.462397 2.136702 4.738969 5.960487 6.236404 5.146246 7.215689 6.545767 7.470379 4.359872 3.851953 1.780721 0.000000 5.853086 5.052138 8.146001 2.197269 3.502519 2.812621 4.719863 1.105222 2.762138 5.073705 4.273589 6.532165 7.425269 7.186218 7.321085 8.817093 8.713337 9.392297 3.879846 3.701286 3.087434 2.658941 0.000000 5.046988 5.834226 7.249930 2.200210 2.783365 3.509025 4.244766 1.106071 2.788558 5.061405 4.772653 6.489429 7.064237 6.486118 7.552242 8.479238 8.871358 9.293003 2.698914 2.944197 3.734551 3.854195 1.785809 0.000000 5.107303 5.179024 7.357072 2.207224 2.792902 2.775985 4.114571 1.106223 3.506072 4.700178 4.190501 6.150595 6.879791 6.480985 7.097177 8.286209 8.449864 8.986870 3.291503 2.456305 2.487284 3.172129 1.788318 1.789529 0.000000 3.829494 3.597570 5.737598 2.219308 2.814658 2.831134 2.882290 3.509825 1.104694 2.939812 2.829303 3.978248 4.739497 4.733729 4.769423 5.971305 5.978699 6.508167 3.023276 3.875547 3.865867 3.146320 3.795504 3.804546 4.385947 0.000000 4.381582 5.075287 6.389218 2.198520 2.824525 3.516589 3.633582 2.758111 1.105521 4.228826 4.139019 5.428029 5.980174 5.578038 6.404213 7.286287 7.620577 8.018985 2.554870 3.756681 4.354400 3.806610 3.081865 2.560006 3.790837 1.787082 0.000000 5.254924 4.110276 7.350765 2.196074 3.516272 2.796394 4.142439 2.781942 1.105093 4.198123 3.509854 5.428936 6.354048 6.336499 6.077619 7.625998 7.382385 8.080456 3.775532 4.351673 3.783121 2.578307 2.557746 3.158649 3.795120 1.784445 1.787746 0.000000 4.911942 2.102191 5.843429 5.253706 5.291824 4.240520 4.146236 6.662171 5.428188 2.770847 2.739058 2.168447 3.435704 4.699443 1.091336 3.924224 2.179776 3.453863 6.119096 5.778827 4.647743 4.568768 6.965326 7.451322 6.896005 4.690260 6.369330 5.742659 0.000000 4.078230 6.445930 2.559579 7.339913 6.294520 7.249485 4.859857 8.735940 7.501914 4.671527 6.042740 3.465473 2.165471 2.627116 3.927169 1.094716 3.440575 2.185303 6.492883 6.665709 7.514367 8.120409 9.532401 9.021441 8.917489 6.681344 7.849938 8.382953 5.018419 0.000000 6.181929 4.599944 6.192156 7.536385 7.285615 6.670005 5.902618 9.003076 7.609023 4.714062 5.145163 3.447036 3.905877 5.371759 2.162708 3.426716 1.095679 2.180737 7.968464 7.747846 7.012290 7.065021 9.392995 9.702669 9.219352 6.719858 8.425942 8.013771 2.501446 4.350633 0.000000 5.895259 6.322200 4.973999 8.387532 7.699369 7.883376 6.193664 9.875407 8.467944 5.436073 6.423825 3.963669 3.442460 4.633683 3.451171 2.171802 2.187436 1.094637 8.140426 8.121721 8.184896 8.534267 10.484552 10.373476 10.074468 7.537876 9.053066 9.126189 4.357014 2.529072 2.516689 0.000000 0.7653347 0.3131485 0.2353624 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 48006 LenC2= 8490 LenP2D= 28304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.252513908832 -803.708745244854 0.543768663978 -804.296417921246 -0.587672676392 -804.605079204996 -0.308661283751 -804.610749313107 -0.005670108111 -804.644320113027 -0.033570799920 -804.645125863184 -0.000805750157 -804.645283179507 -0.000157316323 -804.645302043288 -0.000018863781 -804.645304375765 -0.000002332476 -804.645353542531 -0.000049166767 -804.645351224095 0.000002318436 -804.645354264270 -0.000003040175 -804.645354235008 0.000000029262 -804.645354289249 -0.000000054240 -804.645354297938 -0.000000008690 -804.645354298041 -0.000000000103 -804.645354298076 -0.000000000035 -804.645354298076 0.000000000000 -804.645354298 19 8.017137656291e+02 -4.471557347308e+03 1.567417653100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73772025e-01 -4.61954309e-01 -9.88383456e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0.002190003 0.002773366 0.000332833 0.021848276 -0.078186596 0.008288701 0.049572598 0.058849700 0.003760616 -0.002243823 0.006135649 -0.007042481 -0.013236255 0.000033797 -0.000916355 -0.012402142 -0.002277705 -0.001866533 -0.016892248 0.003849690 -0.001988030 -0.003252606 -0.000909821 0.001811935 0.001151142 -0.002188284 0.004643488 0.001747982 -0.012246025 0.000163958 -0.025574731 0.064986818 -0.008008210 -0.005174678 -0.001414831 0.000399799 0.011257008 0.002849649 0.000858009 -0.032639559 -0.034373734 -0.002858984 -0.012653058 -0.015548939 -0.001356299 -0.000305010 0.015705424 -0.000074202 0.012813183 -0.004553240 0.000886100 0.009662410 -0.008903524 0.000898381 0.003720249 -0.004113663 -0.000144156 0.000810268 -0.002950117 0.000542592 0.001435905 0.003233572 -0.001335933 0.004204324 0.001261120 0.001031993 -0.003139892 -0.005032067 0.002311664 -0.001112371 0.006239932 0.003184275 0.001486117 0.000427267 -0.007541374 0.005369775 -0.000853679 0.001872101 -0.002294344 0.006609934 0.001216486 -0.004038618 -0.004979405 0.000159041 0.002980227 0.006199404 0.000397238 -0.000214846 0.001607742 -0.000033826 0.000331014 -0.002528103 0.000015841 0.004593701 0.000296668 0.000391332 0.078186596 0.015253220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.659854267206 -804.659992729409 -0.000138462203 -804.659959161546 0.000033567863 -804.659996345024 -0.000037183479 -804.660072767180 -0.000076422155 -804.660071965801 0.000000801379 -804.660073243888 -0.000001278087 -804.660073245050 -0.000000001161 -804.660073351222 -0.000000106173 -804.660073355247 -0.000000004025 -804.660073355515 -0.000000000268 -804.660073355510 0.000000000005 -804.660073355508 0.000000000002 -804.660073356 13 8.007291889125e+02 -4.437113115995e+03 1.550782751634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.839288 -18.773285 -18.759033 -10.044615 -10.008865 -10.000146 -9.950791 -9.943769 -9.941567 -9.940670 -9.927971 -9.927939 -9.927277 -9.925102 -9.915545 -9.913550 -9.900036 -9.896191 -1.031920 -0.965179 -0.953399 -0.808627 -0.792301 -0.744720 -0.718964 -0.699458 -0.679101 -0.643989 -0.632371 -0.612276 -0.590895 -0.568546 -0.527731 -0.510352 -0.500699 -0.472789 -0.451169 -0.442578 -0.433026 -0.425868 -0.417147 -0.407389 -0.400673 -0.398047 -0.387002 -0.378816 -0.372177 -0.361859 -0.353054 -0.349355 -0.348457 -0.342923 -0.339458 -0.323577 -0.320785 -0.314536 -0.306179 -0.302626 -0.298981 -0.274276 -0.247328 -0.245304 -0.218998 -0.206285 -0.104248 -0.098497 -0.063123 -0.009233 0.019423 0.046875 0.062224 0.090615 0.098810 0.100538 0.110027 0.113397 0.116979 0.122365 0.125906 0.130909 0.132964 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22.493968 22.535755 22.558650 22.579282 22.584025 22.634379 22.641208 22.649353 22.661250 22.677852 22.688041 22.748729 22.774779 41.505319 41.541248 41.566416 29.114199 29.116579 29.116791 15.955412 15.954829 15.955609 15.953890 15.952261 15.951704 15.960732 15.954810 15.954016 15.955274 15.955491 15.953477 15.954708 15.956228 15.956268 2.512631 2.731828 2.610752 1.563100 1.459173 1.597561 1.680165 1.627181 1.596276 1.493297 1.338736 1.810645 1.653154 1.531321 1.635100 1.325763 1.581906 1.457902 1.253003 1.314697 1.319314 1.227009 1.383367 1.209148 1.311209 1.427658 1.999640 1.376788 2.056041 1.268111 1.702934 1.231375 1.373507 1.180683 1.301353 1.515064 1.541923 1.786421 1.691175 1.465122 1.354503 1.477315 1.337614 2.427515 1.574291 2.379045 1.888054 1.832257 1.586798 1.920435 1.734609 2.394372 1.439046 1.166509 1.273434 1.284164 1.787932 1.504762 1.420118 1.065499 1.272771 1.402657 1.422026 1.324630 1.670679 1.478231 1.036986 1.426680 1.340969 1.143419 1.518357 1.563904 1.370594 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57.390487 57.394345 57.394792 57.383055 105.846276 105.841040 105.841291 8.007291889124D+02 PT1735.900S Sun Jan 7 08:22:20 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 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 -0.234690 -0.205470 -0.150392 0.322016 -0.544594 -0.564475 0.235949 -0.762318 -0.746845 -0.042773 0.087555 0.321326 0.058245 0.026766 -0.375416 -0.364179 -0.236631 -0.237801 0.254782 0.253204 0.243116 0.244850 0.228068 0.223707 0.218235 0.235134 0.221726 0.226121 0.313429 0.270270 0.238810 0.242273 0.00000 -10.00015 -9.95079 -9.94377 -9.94157 -9.94067 -9.92797 -9.92794 -9.92728 -9.92510 -9.91554 -9.91355 -9.90004 -9.89619 -1.03192 -0.96518 -0.95340 -0.80863 -0.79230 -0.74472 -0.71896 -0.69946 -0.67910 -0.64399 -0.63237 -0.61228 -0.59090 -0.56855 -0.52773 -0.51035 -0.50070 -0.47279 -0.45117 -0.44258 -0.43303 -0.42587 -0.41715 -0.40739 -0.40067 -0.39805 -0.38700 -0.37882 -0.37218 -0.36186 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197 198 199 200 201 202 203 204 205 206 207 208 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 -18.83929 -18.77328 -18.75903 -10.04461 -10.00887 -10.00015 -9.95079 -9.94377 -9.94157 -9.94067 -9.92797 -9.92794 -9.92728 -9.92510 -9.91554 -9.91355 -9.90004 -9.89619 -1.03192 -0.96518 -0.95340 -0.80863 -0.79230 -0.74472 -0.71896 -0.69946 -0.67910 -0.64399 -0.63237 -0.61228 -0.59090 -0.56855 -0.52773 -0.51035 -0.50070 -0.47279 -0.45117 -0.44258 -0.43303 -0.42587 -0.41715 -0.40739 -0.40067 -0.39805 -0.38700 -0.37882 -0.37218 -0.36186 -0.35305 -0.34935 -0.34846 -0.34292 -0.33946 -0.32358 -0.32079 -0.31454 -0.30618 -0.30263 -0.29898 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85921 0.95326 0.91186 1.04269 1.16955 1.20745 0.19237 0.32508 0.45106 1.13253 0.85915 0.97313 0.88090 1.32914 1.06926 0.96935 0.42830 0.23370 0.36480 1.13254 0.85912 0.97972 0.85614 1.22934 1.12172 1.02120 0.37395 0.25100 0.36275 1.17439 0.81408 0.72455 0.48761 0.85906 0.83912 0.86219 -0.00162 -0.00374 -0.05934 1.17424 0.81407 0.72235 0.67654 0.84592 0.91511 0.92933 0.06256 0.15628 0.23762 1.17427 0.81405 0.72240 0.68001 0.86697 0.90702 0.90775 0.12041 0.13793 0.22117 1.17454 0.81366 0.77529 0.39713 0.88388 0.85117 0.75034 -0.07156 0.02779 0.18871 1.17426 0.81425 0.72426 0.71628 0.87027 0.92006 0.91399 0.14952 0.23158 0.22139 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0.51492 0.24924 0.51474 0.24578 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 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 -0.244930 -0.240251 -0.187478 0.303702 -0.534029 -0.551985 0.209042 -0.735861 -0.724500 0.004379 0.079045 0.326818 0.064294 0.042962 -0.384247 -0.355318 -0.226602 -0.235437 0.256789 0.251483 0.238968 0.250891 0.225488 0.220336 0.212742 0.232748 0.215764 0.221339 0.314876 0.273650 0.235839 0.239482 0.00000 -8.08363644e-01 -4.30098154e-01 -6.67471031e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0547 -1.0932 -0.1697 2.3336 -85.4900 -123.6379 -104.8237 -12.9375 1.7004 -0.3749 19.1606 -18.9874 -0.1732 -12.9375 1.7004 -0.3749 59.8577 -26.5577 -6.5888 5.4157 -22.7470 3.8496 0.0542 5.7162 3.9769 -0.5412 -3955.7805 -1762.9388 -305.0366 -24.7076 16.2847 -137.1957 -3.6239 7.6670 -0.4530 -960.8674 -795.8308 -307.0146 -5.1442 -4.2904 21.5949 0 -804.6600734 5.539E-9 3.746E-4 14.2454213,-14.1166509,-0.1287703,-9.6187119,1.264184,-0.2787382 C01 [X(C15H14O3)] -0.8083636 -0.4300982 -0.0667471 @ 0.000328285 -0.000330595 0.000029666 -0.000383038 0.001410455 -0.000299282 -0.000066451 -0.000268658 -0.000048616 -0.000340053 -0.000130054 0.000085357 0.000410768 -0.000095181 -0.000000746 0.000176094 0.000600766 -0.000068904 -0.000449035 0.000373894 -0.000079371 0.000431560 -0.000022087 -0.000000099 0.000042026 0.000086289 -0.000445847 -0.000214617 0.000658268 -0.000098533 0.000196234 -0.002550855 0.000589966 0.000198265 -0.000083043 0.000044358 -0.000105151 -0.000245926 -0.000014271 -0.000326318 0.001134754 0.000052992 -0.000065105 -0.000136641 -0.000058415 0.000143147 -0.000032640 0.000005078 -0.000163127 -0.000378251 -0.000024500 0.000232557 0.000253381 0.000034006 -0.000046817 0.000044215 -0.000024608 0.000022027 0.000097850 -0.000018752 -0.000066882 -0.000116653 -0.000019881 -0.000130221 -0.000136699 -0.000005426 -0.000102772 -0.000098408 0.000040809 -0.000055207 0.000077215 0.000057405 -0.000044556 0.000006997 -0.000151898 0.000147260 -0.000050056 0.000120907 -0.000010073 0.000071230 0.000100701 -0.000056965 -0.000108591 0.000121867 0.000130609 0.000051568 0.000044733 0.000004047 -0.000029329 -0.000005928 0.000083166 0.000014884 0.000018240 0.000080344 -0.000068103 0.000018994 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227897 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2736.inp" -scrdir="/scratch/" chk=000227897-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 000227897 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 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 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 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 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| 0.002555 0.000374 0.009247 0.003205 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.017196e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.9410522779 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853026 0.000000 2.299205 6.500156 0.000000 3.738291 3.692574 6.021624 0.000000 2.386586 4.232025 4.675234 1.552786 0.000000 4.221533 2.421666 6.395887 1.552721 2.499072 0.000000 1.387373 3.637732 3.580342 2.550952 1.506655 2.844475 0.000000 4.914092 4.923094 7.199651 1.547903 2.530668 2.537141 3.878325 0.000000 4.202586 4.005355 6.306576 1.551750 2.553218 2.551111 3.177576 2.527277 0.000000 2.436659 2.429476 4.158673 2.992131 2.585532 2.588051 1.390254 4.454930 3.470303 0.000000 3.763967 1.271725 5.642395 2.593427 2.964400 1.531142 2.458647 3.931227 3.134461 1.491141 0.000000 2.851971 3.012574 3.716449 4.446124 3.903213 3.974370 2.465961 5.924052 4.727947 1.473418 2.618116 0.000000 2.474744 4.440033 2.443815 5.246840 4.335260 5.085533 2.838928 6.676138 5.500061 2.506434 3.903069 1.437310 0.000000 1.463511 5.258752 1.242146 5.015266 3.787080 5.244629 2.499910 6.298116 5.335377 2.924292 4.412522 2.539054 1.467258 0.000000 4.277436 2.871909 4.890628 5.399359 5.134370 4.616047 3.793203 6.869955 5.580443 2.554684 3.096400 1.426213 2.449305 3.814909 0.000000 3.767290 5.409567 2.902979 6.645675 5.753222 6.400683 4.259606 8.090484 6.814891 3.820598 5.104576 2.489284 1.420977 2.462563 2.832903 0.000000 5.113170 4.208004 5.116111 6.748869 6.357032 6.018720 4.926302 8.233486 6.863145 3.832977 4.502409 2.461579 2.810208 4.276153 1.406685 2.434339 0.000000 4.922129 5.322608 4.304781 7.296301 6.629811 6.798467 5.127198 8.782631 7.411647 4.341458 5.351435 2.869062 2.447621 3.761138 2.461624 1.402831 1.418884 0.000000 2.464265 5.178709 4.572996 2.209479 1.105832 3.477076 2.131313 2.886545 2.732079 3.387806 3.930234 4.549378 4.724311 3.903373 5.858273 6.097532 6.992358 7.106813 0.000000 2.803305 4.702136 4.962099 2.190778 1.110737 2.842939 2.132183 2.653525 3.502167 3.149040 3.462893 4.408846 4.781287 4.165798 5.623882 6.169107 6.822945 7.067448 1.772906 0.000000 4.470366 2.941908 6.606628 2.184654 2.760179 1.111514 3.183181 2.715381 3.507690 3.029837 2.143248 4.352074 5.395352 5.499164 4.998770 6.695298 6.364412 7.112934 3.812200 2.650130 0.000000 5.256851 2.513014 7.408638 2.209555 3.483097 1.103986 3.874799 2.832244 2.787806 3.462397 2.136702 4.738970 5.960487 6.236405 5.146246 7.215690 6.545768 7.470379 4.359873 3.851953 1.780721 0.000000 5.853086 5.052138 8.146001 2.197269 3.502520 2.812621 4.719863 1.105222 2.762138 5.073705 4.273589 6.532166 7.425269 7.186218 7.321085 8.817094 8.713338 9.392297 3.879846 3.701286 3.087435 2.658942 0.000000 5.046988 5.834226 7.249930 2.200210 2.783366 3.509025 4.244766 1.106071 2.788558 5.061405 4.772653 6.489429 7.064237 6.486118 7.552242 8.479238 8.871359 9.293003 2.698914 2.944197 3.734551 3.854195 1.785809 0.000000 5.107303 5.179023 7.357072 2.207223 2.792903 2.775985 4.114571 1.106223 3.506072 4.700178 4.190500 6.150596 6.879791 6.480985 7.097176 8.286210 8.449864 8.986870 3.291504 2.456305 2.487283 3.172129 1.788317 1.789529 0.000000 3.829494 3.597570 5.737598 2.219308 2.814658 2.831135 2.882289 3.509825 1.104694 2.939811 2.829303 3.978248 4.739497 4.733728 4.769423 5.971305 5.978699 6.508166 3.023276 3.875547 3.865867 3.146321 3.795505 3.804546 4.385948 0.000000 4.381581 5.075287 6.389218 2.198520 2.824525 3.516589 3.633582 2.758110 1.105520 4.228825 4.139018 5.428029 5.980173 5.578038 6.404213 7.286287 7.620576 8.018985 2.554870 3.756680 4.354399 3.806610 3.081865 2.560006 3.790837 1.787081 0.000000 5.254924 4.110275 7.350764 2.196074 3.516273 2.796394 4.142439 2.781943 1.105093 4.198122 3.509854 5.428937 6.354048 6.336499 6.077619 7.625998 7.382385 8.080456 3.775532 4.351673 3.783120 2.578307 2.557747 3.158649 3.795120 1.784445 1.787745 0.000000 4.911943 2.102192 5.843430 5.253706 5.291824 4.240521 4.146236 6.662171 5.428189 2.770847 2.739059 2.168447 3.435704 4.699443 1.091336 3.924224 2.179776 3.453863 6.119096 5.778827 4.647743 4.568769 6.965327 7.451323 6.896005 4.690260 6.369330 5.742659 0.000000 4.078231 6.445930 2.559579 7.339914 6.294520 7.249486 4.859858 8.735940 7.501914 4.671528 6.042741 3.465473 2.165471 2.627116 3.927170 1.094716 3.440575 2.185303 6.492883 6.665709 7.514368 8.120409 9.532402 9.021441 8.917490 6.681344 7.849938 8.382953 5.018420 0.000000 6.181929 4.599944 6.192156 7.536386 7.285614 6.670005 5.902618 9.003076 7.609023 4.714062 5.145163 3.447036 3.905877 5.371759 2.162708 3.426716 1.095679 2.180737 7.968464 7.747846 7.012291 7.065022 9.392995 9.702669 9.219352 6.719858 8.425942 8.013770 2.501446 4.350634 0.000000 5.895260 6.322201 4.973999 8.387533 7.699369 7.883377 6.193664 9.875408 8.467945 5.436074 6.423826 3.963669 3.442460 4.633683 3.451172 2.171802 2.187436 1.094637 8.140426 8.121722 8.184897 8.534268 10.484553 10.373476 10.074468 7.537876 9.053066 9.126189 4.357014 2.529073 2.516690 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,5,12,13,11,7,10,14,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s7;s2s6s10;s10;s12;s1s3s13;s12;s13;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7653347 0.3131485 0.2353624 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= 48006 LenC2= 8490 LenP2D= 28304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.46D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.265926204568 -803.553337900775 0.712588303793 -804.273216850565 -0.719878949790 -804.615553982877 -0.342337132312 -804.610708697514 0.004845285363 -804.649874981618 -0.039166284104 -804.659408518710 -0.009533537092 -804.659945076854 -0.000536558144 -804.659998335480 -0.000053258625 -804.660007745731 -0.000009410252 -804.660079049096 -0.000071303365 -804.660078152846 0.000000896251 -804.660079475165 -0.000001322319 -804.660079516434 -0.000000041269 -804.660079592450 -0.000000076016 -804.660079598421 -0.000000005971 -804.660079598532 -0.000000000111 -804.660079598567 -0.000000000035 -804.660079598537 0.000000000030 -804.660079599 19 8.007291479574e+02 -4.437112973541e+03 1.550782693707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.62D+02 1.88D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 2.38D+02 2.41D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.05D+00 1.54D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 3.86D-04 1.75D-03. 69 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 6.17D-08 2.00D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 7.77D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.81D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.657 -5.660 191.519 8.388 -1.227 92.346 394.658 -9.028 497.455 22.058 -6.709 148.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2171.100S Sun Jan 7 08:31:40 2018 -18.83929 -18.77328 -18.75903 -10.04461 -10.00887 -10.00015 -9.95079 -9.94377 -9.94157 -9.94067 -9.92797 -9.92794 -9.92728 -9.92510 -9.91555 -9.91355 -9.90004 -9.89619 -1.03192 -0.96518 -0.95340 -0.80863 -0.79230 -0.74472 -0.71896 -0.69946 -0.67910 -0.64399 -0.63237 -0.61228 -0.59090 -0.56855 -0.52773 -0.51035 -0.50070 -0.47279 -0.45117 -0.44258 -0.43303 -0.42587 -0.41715 -0.40739 -0.40067 -0.39805 -0.38700 -0.37882 -0.37218 -0.36186 -0.35305 -0.34936 -0.34846 -0.34292 -0.33946 -0.32358 -0.32079 -0.31454 -0.30618 -0.30263 -0.29898 -0.27428 -0.24733 -0.24530 -0.21900 -0.20629 -0.10425 -0.09850 -0.06312 -0.00923 0.01942 0.04687 0.06222 0.09062 0.09881 0.10054 0.11003 0.11340 0.11698 0.12236 0.12591 0.13091 0.13296 0.13828 0.14324 0.14601 0.15304 0.16560 0.17302 0.17813 0.17935 0.19512 0.20188 0.20359 0.21012 0.21316 0.22009 0.22395 0.23575 0.24190 0.25409 0.26118 0.26691 0.27226 0.27789 0.28466 0.29708 0.30576 0.30824 0.31538 0.31612 0.33037 0.33357 0.33741 0.34313 0.35299 0.35621 0.36443 0.37323 0.37661 0.37889 0.38824 0.39396 0.40277 0.40702 0.41291 0.42289 0.43403 0.44133 0.45697 0.45985 0.47250 0.48891 0.49328 0.49953 0.51392 0.52850 0.53737 0.54554 0.55637 0.56557 0.57638 0.59072 0.60202 0.61638 0.62409 0.63919 0.67701 0.69547 0.72422 0.74886 0.77444 0.80049 0.81147 0.82290 0.83187 0.85238 0.86189 0.87195 0.89125 0.93371 0.94045 0.95037 0.95426 0.96266 0.97721 0.99180 1.00649 1.03511 1.04444 1.07356 1.08367 1.09967 1.11463 1.12350 1.13684 1.14177 1.15562 1.16239 1.17268 1.22413 1.24735 1.25943 1.26683 1.28933 1.36328 1.39307 1.43730 1.45843 1.66954 1.71486 1.78414 22.27745 22.45432 22.49397 22.53575 22.55865 22.57928 22.58402 22.63438 22.64121 22.64935 22.66125 22.67785 22.68804 22.74873 22.77478 41.50532 41.54125 41.56641 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 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 -0.244929 -0.240250 -0.187476 0.303685 -0.534031 -0.551987 0.209053 -0.735867 -0.724480 0.004330 0.079075 0.326809 0.064322 0.042962 -0.384256 -0.355329 -0.226599 -0.235435 0.256789 0.251483 0.238970 0.250890 0.225490 0.220340 0.212744 0.232748 0.215760 0.221336 0.314879 0.273653 0.235838 0.239482 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 O O O C C C C C C C C C C C C C C C -0.244929 -0.240250 -0.187476 0.303685 -0.025759 -0.062127 0.209053 -0.077293 -0.054636 0.004330 0.079075 0.326809 0.064322 0.042962 -0.069377 -0.081676 0.009239 0.004047 0.00000 -8.03546179e-01 -4.39192254e-01 -6.56918531e-02 2.33656888e+02 -5.66034073e+00 1.91519027e+02 8.38766222e+00 -1.22654380e+00 9.23461434e+01 -7.5736 0.0004 0.0005 0.0006 4.1519 5.9167 42.1279 54.3393 95.9853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1172 54.3140 95.9807 119.8423 162.5769 185.6882 193.6016 196.8552 233.3341 263.4610 279.7923 302.7593 316.3525 333.7289 363.1634 376.4766 418.0305 427.5282 462.4877 491.7855 501.3692 515.6763 528.4686 582.0055 624.8683 652.5827 658.1492 671.1322 688.5205 739.9072 775.6006 796.6082 809.5532 883.9056 897.4642 917.1423 920.0481 929.4442 937.9145 940.7257 993.5365 994.4510 1008.3189 1017.0990 1022.2280 1049.2089 1102.7351 1125.1133 1141.2961 1151.9243 1177.1681 1194.1914 1216.0240 1230.9290 1262.8922 1280.3398 1289.2424 1295.5656 1330.8786 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