Gaussian 09 GINC-KIMIK2067 CBGUSER 000250148 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1142.inp" -scrdir="/scratch/" chk=000250148.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 000250148 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 16 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 15 16 16 17 17 18 18 18 19 19 6 9 17 20 20 5 7 8 21 6 22 23 24 25 26 27 28 29 30 31 10 11 13 32 14 33 13 14 16 34 35 17 18 36 37 19 40 38 39 41 42 43 20 44 1.4681 1.3663 1.4602 1.3802 1.2126 1.5422 1.5328 1.5328 1.1222 1.5241 1.1096 1.1096 1.1022 1.1022 1.0956 1.0947 1.0962 1.0956 1.0962 1.0947 1.4035 1.4135 1.3948 1.0844 1.3861 1.0881 1.4073 1.4134 1.4613 1.0921 1.0925 1.527 1.5239 1.1084 1.1108 1.3443 1.1018 1.1038 1.1042 1.0969 1.0969 1.0961 1.4698 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 17 5 5 5 7 7 8 4 4 4 6 6 22 1 1 1 5 5 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 17 17 17 18 18 36 12 12 19 2 2 2 15 15 38 15 15 15 41 41 42 16 16 20 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 20 7 8 21 8 21 21 6 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 10 11 11 13 32 32 14 33 33 14 16 16 12 34 34 12 35 35 18 36 37 36 37 37 19 40 40 15 38 39 38 39 39 41 42 43 42 43 43 20 44 44 3 19 19 118.5553 117.8695 111.7597 111.7603 106.5413 110.8986 107.8114 107.8117 113.3064 109.8677 109.8686 109.2407 109.2439 104.9769 102.4115 108.3651 108.3648 113.0533 113.0544 111.0443 111.5213 112.204 111.0387 107.4883 107.3408 106.9891 111.5216 111.0377 112.203 107.3408 107.4904 106.9888 125.5474 113.0129 121.4397 118.538 121.5914 119.8706 118.8656 119.2934 121.841 118.8867 119.0763 122.037 121.2856 118.9837 119.7307 120.9844 119.5061 119.5095 111.0772 109.6469 109.3423 110.5715 110.3494 105.7086 125.26 115.4577 119.2822 109.1453 109.0667 101.2012 112.623 113.2983 110.8297 111.6794 110.9141 111.9172 107.1221 107.6863 107.2785 120.6669 123.8891 115.4439 121.5468 108.8731 129.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 9 9 9 6 6 20 20 20 17 17 7 7 7 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 32 32 9 9 33 33 14 14 16 16 13 13 16 16 13 13 14 14 18 18 18 36 36 36 37 37 37 17 17 17 36 36 36 37 37 37 12 12 40 40 16 16 44 44 1 1 1 1 1 2 2 2 2 2 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 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 6 6 6 9 9 17 17 17 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 5 24 25 10 11 15 38 39 3 19 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 13 32 13 32 14 33 14 33 12 34 12 34 12 35 12 35 10 34 10 34 11 35 11 35 19 40 19 40 2 38 39 2 38 39 2 38 39 41 42 43 41 42 43 41 42 43 20 44 20 44 2 3 2 3 -179.9831 -60.2781 60.3107 -0.0327 179.9704 -80.8994 42.5234 159.3943 -0.8595 179.4867 -62.4925 60.0006 175.0097 62.4589 -175.0481 -60.0389 179.9835 -57.5234 57.4857 -52.3361 68.3187 -172.0029 -177.7646 -57.1098 62.5686 64.422 -174.9232 -55.2447 52.3196 171.9858 -68.3375 177.7478 -62.586 57.0907 -64.439 55.2272 174.9039 179.9568 63.5803 -63.6665 57.1164 -59.2601 173.4931 -57.1993 -173.5758 59.1773 -179.9989 0.0053 -0.0022 -179.998 179.9999 -0.0071 0.0028 179.9959 0.0036 -179.9947 179.9994 0.0011 -0.0046 179.991 -179.9975 -0.0018 -0.0054 179.9929 -179.9978 0.0005 0.0059 -179.9898 179.9981 0.0024 -179.9691 0.0265 0.0388 -179.9656 -170.0871 68.628 -58.1625 -47.5774 -168.8623 64.3472 67.8899 -53.395 179.8145 -59.9038 -179.3153 60.9165 178.1233 58.7117 -61.0565 61.5314 -57.8802 -177.6484 179.9869 -0.034 -0.0086 179.9706 179.4375 -0.1797 -0.5434 179.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10270 LenP2D= 32077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00258 0.00333 0.00337 0.00415 0.00448 0.00793 0.00861 0.01167 0.01256 0.01744 0.01948 0.01957 0.01999 0.02048 0.02052 0.02055 0.02057 0.02085 0.02096 0.02110 0.02117 0.02155 0.02814 0.03212 0.03359 0.03710 0.04732 0.04816 0.04868 0.04920 0.05057 0.05402 0.05404 0.05475 0.05511 0.05515 0.05519 0.05537 0.05596 0.05740 0.06053 0.08100 0.08625 0.11023 0.11653 0.11993 0.12420 0.13443 0.13775 0.14813 0.15889 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16035 0.16053 0.16154 0.17211 0.17464 0.21629 0.21919 0.21973 0.21982 0.22102 0.22153 0.22834 0.23070 0.24057 0.24382 0.24772 0.25001 0.25625 0.27397 0.28002 0.29173 0.29215 0.29441 0.29845 0.29929 0.31224 0.31420 0.32550 0.32637 0.32671 0.32801 0.33164 0.33229 0.33418 0.33450 0.33505 0.33948 0.34014 0.34049 0.34110 0.34116 0.34152 0.34171 0.34226 0.34268 0.34294 0.34539 0.34594 0.34698 0.35040 0.35539 0.35878 0.36972 0.38752 0.40552 0.41767 0.44288 0.44467 0.45668 0.48240 0.49256 0.52224 0.57430 0.87707 RFO step: Lambda=-1.45365018D-08. 1 2 0.00070653 0.00000021 0.00000021 0.00000018 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 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D95 D96 D97 D98 D99 D100 2.79835 2.63767 2.81514 2.66253 2.38169 2.93986 2.92734 2.92710 2.09744 2.89415 2.09214 2.09209 2.09412 2.09418 2.09023 2.09131 2.08929 2.09021 2.08939 2.09105 2.68073 2.68812 2.66260 2.06634 2.64502 2.06774 2.68883 2.70224 2.76501 2.07284 2.06947 2.90287 2.91950 2.09089 2.08871 2.59056 2.07958 2.08901 2.08479 2.09003 2.08720 2.09097 2.78287 2.06775 2.06315 2.02669 1.96381 1.96448 1.84472 1.93809 1.87272 1.87276 2.00062 1.90929 1.90917 1.88736 1.88694 1.86567 1.85259 1.90393 1.90173 1.95007 1.95103 1.90304 1.94298 1.94861 1.93216 1.88342 1.88228 1.87138 1.94369 1.93153 1.94824 1.88223 1.88358 1.87155 2.17825 2.01285 2.09208 2.08080 2.11523 2.08715 2.09716 2.06554 2.12048 2.05261 2.07688 2.15370 2.12859 2.07899 2.07561 2.11512 2.07593 2.09214 1.94087 1.90312 1.90053 1.92226 1.92009 1.87561 2.22581 2.03279 2.02458 1.93911 1.90050 1.81600 1.93332 1.94651 1.92481 1.94082 1.93348 1.94408 1.87966 1.88298 1.88017 2.10434 2.15071 2.02814 2.14513 1.91855 2.21948 3.13073 -1.04875 1.02707 0.01462 -3.12598 -1.50290 0.63102 2.68356 -0.02434 3.12361 -1.09885 1.02399 3.06212 1.10688 -3.05346 -1.01533 -3.13738 -1.01453 1.02359 -0.90504 1.20111 -2.99857 -3.12489 -1.01875 1.06476 1.11672 -3.06032 -0.97681 0.90965 3.00318 -1.19694 3.12914 -1.06052 1.02254 -1.11250 0.98103 3.06409 -3.13362 1.07599 -1.06218 1.01478 -1.05879 3.08622 -0.99931 -3.07288 1.07213 -3.13756 0.00388 0.00300 -3.13874 3.13727 -0.00245 -0.00339 3.14008 0.00021 3.14090 -3.14124 -0.00054 0.00055 -3.14002 3.14021 -0.00036 -0.00295 3.13954 3.13643 -0.00427 0.00256 -3.14006 -3.13671 0.00384 -3.13396 0.00497 0.00529 -3.13897 -3.07510 1.09332 -1.05765 -0.95213 -3.06689 1.06532 1.08955 -1.02522 3.10700 -1.05536 3.13812 1.04563 3.11605 1.02635 -1.06614 1.05170 -1.03800 -3.13049 3.13772 -0.00153 -0.00121 -3.14046 3.13832 0.00341 -0.00546 -3.14036 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00031 0.00030 0.00028 0.00032 0.00032 0.00027 0.00031 0.00031 0.00004 0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00011 0.00007 0.00010 0.00005 0.00017 0.00014 0.00017 0.00017 0.00014 0.00016 0.00014 0.00010 0.00013 -0.00045 -0.00047 -0.00046 -0.00041 -0.00044 -0.00043 -0.00041 -0.00043 -0.00042 0.00001 -0.00002 0.00005 0.00003 -0.00016 -0.00021 -0.00013 -0.00019 0.00002 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00008 0.00001 0.00000 -0.00015 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00004 0.00004 0.00002 0.00000 0.00027 0.00029 -0.00015 -0.00010 -0.00017 -0.00004 -0.00008 0.00050 0.00046 0.00052 0.00054 0.00050 0.00055 0.00049 0.00045 0.00051 0.00015 0.00015 0.00015 0.00011 0.00011 0.00010 0.00016 0.00016 0.00015 0.00018 0.00020 0.00019 0.00023 0.00025 0.00023 0.00021 0.00022 0.00021 0.00032 0.00034 0.00038 0.00034 0.00037 0.00041 0.00031 0.00034 0.00038 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00019 0.00012 0.00017 0.00011 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 -0.00061 -0.00063 -0.00062 -0.00060 -0.00062 -0.00061 -0.00061 -0.00064 -0.00062 0.00000 -0.00001 0.00006 0.00005 -0.00012 -0.00016 -0.00012 -0.00016 2.79836 2.63769 2.81515 2.66249 2.38173 2.93986 2.92736 2.92711 2.09743 2.89416 2.09213 2.09210 2.09413 2.09418 2.09024 2.09132 2.08929 2.09022 2.08940 2.09106 2.68076 2.68811 2.66259 2.06635 2.64500 2.06776 2.68882 2.70223 2.76502 2.07283 2.06947 2.90289 2.91949 2.09090 2.08871 2.59053 2.07958 2.08903 2.08478 2.09004 2.08721 2.09099 2.78295 2.06776 2.06315 2.02654 1.96383 1.96449 1.84472 1.93809 1.87272 1.87272 2.00063 1.90928 1.90918 1.88733 1.88692 1.86571 1.85258 1.90391 1.90179 1.95006 1.95104 1.90300 1.94298 1.94859 1.93216 1.88343 1.88228 1.87138 1.94368 1.93152 1.94824 1.88226 1.88358 1.87155 2.17829 2.01285 2.09204 2.08083 2.11522 2.08714 2.09719 2.06552 2.12047 2.05261 2.07688 2.15369 2.12858 2.07897 2.07564 2.11512 2.07593 2.09214 1.94087 1.90310 1.90054 1.92228 1.92009 1.87561 2.22582 2.03277 2.02459 1.93913 1.90047 1.81598 1.93337 1.94653 1.92477 1.94083 1.93345 1.94411 1.87969 1.88294 1.88016 2.10429 2.15076 2.02814 2.14515 1.91859 2.21943 3.13077 -1.04872 1.02707 0.01489 -3.12569 -1.50305 0.63092 2.68338 -0.02438 3.12352 -1.09836 1.02445 3.06264 1.10741 -3.05296 -1.01478 -3.13689 -1.01408 1.02410 -0.90489 1.20126 -2.99843 -3.12478 -1.01863 1.06486 1.11688 -3.06016 -0.97666 0.90984 3.00338 -1.19675 3.12937 -1.06027 1.02278 -1.11229 0.98126 3.06431 -3.13331 1.07633 -1.06180 1.01512 -1.05842 3.08663 -0.99899 -3.07254 1.07251 -3.13753 0.00392 0.00300 -3.13873 3.13723 -0.00247 -0.00340 3.14008 0.00021 3.14091 -3.14125 -0.00055 0.00057 -3.14003 3.14022 -0.00039 -0.00294 3.13954 3.13643 -0.00428 0.00254 -3.14005 -3.13672 0.00387 -3.13377 0.00509 0.00546 -3.13886 -3.07527 1.09315 -1.05783 -0.95230 -3.06707 1.06515 1.08938 -1.02539 3.10683 -1.05597 3.13749 1.04501 3.11546 1.02573 -1.06674 1.05109 -1.03863 -3.13111 3.13772 -0.00154 -0.00115 -3.14041 3.13820 0.00325 -0.00557 -3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.002952 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395271e-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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 15 16 16 17 17 18 18 18 19 19 6 9 17 20 20 5 7 8 21 6 22 23 24 25 26 27 28 29 30 31 10 11 13 32 14 33 13 14 16 34 35 17 18 36 37 19 40 38 39 41 42 43 20 44 1.4808 1.3958 1.4897 1.4089 1.2603 1.5557 1.5491 1.549 1.1099 1.5315 1.1071 1.1071 1.1082 1.1082 1.1061 1.1067 1.1056 1.1061 1.1057 1.1065 1.4186 1.4225 1.409 1.0935 1.3997 1.0942 1.4229 1.43 1.4632 1.0969 1.0951 1.5361 1.5449 1.1065 1.1053 1.3709 1.1005 1.1055 1.1032 1.106 1.1045 1.1065 1.4726 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 17 5 5 5 7 7 8 4 4 4 6 6 22 1 1 1 5 5 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 17 17 17 18 18 36 12 12 19 2 2 2 15 15 38 15 15 15 41 41 42 16 16 20 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 20 7 8 21 8 21 21 6 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 10 11 11 13 32 32 14 33 33 14 16 16 12 34 34 12 35 35 18 36 37 36 37 37 19 40 40 15 38 39 38 39 39 41 42 43 42 43 43 20 44 44 3 19 19 118.2096 116.1207 112.5178 112.5562 105.6948 111.0443 107.2992 107.3015 114.6273 109.3944 109.3873 108.1376 108.1138 106.8948 106.1454 109.0871 108.9611 111.7306 111.7859 109.0361 111.3245 111.647 110.7045 107.912 107.8465 107.2222 111.3655 110.6686 111.6259 107.8438 107.9212 107.2321 124.8047 115.3278 119.8674 119.2213 121.1936 119.5851 120.1584 118.347 121.4945 117.6059 118.9963 123.3976 121.9592 119.1172 118.9235 121.1872 118.9421 119.8707 111.2039 109.0405 108.8925 110.1376 110.0133 107.4644 127.5295 116.4704 115.9999 111.1028 108.8907 104.0493 110.7711 111.5268 110.2833 111.2007 110.7804 111.3873 107.6967 107.8865 107.726 120.5697 123.2265 116.2037 122.9071 109.9251 127.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 9 9 9 6 6 20 20 20 17 17 7 7 7 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 32 32 9 9 33 33 14 14 16 16 13 13 16 16 13 13 14 14 18 18 18 36 36 36 37 37 37 17 17 17 36 36 36 37 37 37 12 12 40 40 16 16 44 1 1 1 1 1 2 2 2 2 2 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 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 6 6 6 9 9 17 17 17 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 5 24 25 10 11 15 38 39 3 19 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 13 32 13 32 14 33 14 33 12 34 12 34 12 35 12 35 10 34 10 34 11 35 11 35 19 40 19 40 2 38 39 2 38 39 2 38 39 41 42 43 41 42 43 41 42 43 20 44 20 44 2 3 2 179.3777 -60.0888 58.8467 0.8376 -179.1057 -86.11 36.1545 153.7565 -1.3943 178.9694 -62.9597 58.6704 175.4465 63.4195 -174.9504 -58.1743 -179.7587 -58.1285 58.6476 -51.8551 68.8183 -171.8057 -179.0432 -58.3698 61.0063 63.9832 -175.3434 -55.9674 52.1194 172.0697 -68.5796 179.2864 -60.7633 58.5875 -63.7413 56.2089 175.5597 -179.5433 61.6499 -60.8585 58.1425 -60.6643 176.8273 -57.2561 -176.0628 61.4288 -179.7691 0.2223 0.1718 -179.8368 179.7524 -0.1403 -0.194 179.9133 0.0119 179.9604 -179.9797 -0.0311 0.0314 -179.9098 179.9206 -0.0206 -0.1692 179.8821 179.7042 -0.2445 0.1469 -179.9124 -179.7205 0.2202 -179.5625 0.2846 0.3031 -179.8498 -176.1901 62.6427 -60.5989 -54.5529 -175.7201 61.0383 62.4265 -58.7407 178.0177 -60.4679 179.8013 59.9103 178.5366 58.8058 -61.0853 60.258 -59.4728 -179.3638 179.7783 -0.0875 -0.0693 -179.9352 179.8123 0.1955 -0.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.694003 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4.247099 4.901426 4.397857 7.772909 6.554273 5.177897 8.051547 8.034684 2.854828 2.476314 2.465118 0.000000 3.751316 6.124035 5.194033 6.841814 5.805604 4.316695 7.009996 7.003375 2.439088 1.408986 2.814828 1.422866 0.000000 3.677448 5.274552 5.360446 7.470469 6.084913 4.913005 7.906675 7.885493 2.446051 2.832204 1.399683 1.429965 2.440289 0.000000 10.961305 2.495350 3.351554 14.566347 13.314319 11.991238 14.922530 14.631846 9.626947 9.268835 8.770218 6.892778 7.967481 7.399063 0.000000 5.710176 3.646525 2.936527 9.188273 8.005110 6.602966 9.409277 9.388275 4.317188 3.795930 3.822824 1.463178 2.486736 2.547368 5.557819 0.000000 10.368952 1.489710 2.763841 14.028906 12.751163 11.431262 14.281301 14.239204 9.027021 8.702061 8.134719 6.265440 7.398691 6.741248 1.536132 4.916364 0.000000 12.483896 3.863222 4.504606 16.066471 14.832661 13.491338 16.387518 16.112863 11.139309 10.731547 10.299439 8.372544 9.401271 8.921047 1.544934 6.997438 2.542294 0.000000 6.643543 2.359654 2.449416 10.289628 9.015138 7.691613 10.572448 10.543431 5.289504 5.009824 4.484327 2.542427 3.790086 3.087238 4.474741 1.370865 3.741219 5.946300 0.000000 8.064290 1.408948 1.260334 11.638562 10.411629 9.045505 11.863723 11.832623 6.691487 6.265620 5.950283 3.868292 4.943356 4.556103 3.240406 2.470092 2.460189 4.620806 1.472631 0.000000 4.549721 13.452094 12.972129 1.109917 2.141572 3.503721 2.157337 2.157257 5.854079 6.404097 6.911979 8.657134 7.812951 8.226370 15.423957 10.095944 14.879570 16.938768 11.140544 12.522901 0.000000 2.604823 11.398401 11.121265 2.188558 1.107110 2.151023 2.813803 3.528546 3.938120 4.778233 4.812391 6.753418 6.132056 6.154731 13.517686 8.206245 12.850356 15.036140 9.140902 10.560385 2.449138 0.000000 2.596922 11.364892 11.094917 2.188451 1.107089 2.150695 3.528486 2.810417 3.925671 4.771923 4.791035 6.733772 6.120364 6.131290 13.289297 8.183689 12.812646 14.822633 9.112294 10.530560 2.452532 1.778689 0.000000 2.119922 10.054542 9.347310 2.895795 2.197793 1.108159 2.862334 3.586721 2.754978 2.852884 4.081661 5.192951 4.203401 5.110122 12.073907 6.558135 11.421343 13.541689 7.710176 9.008705 3.869139 2.516592 3.090938 0.000000 2.118336 10.022457 9.319509 2.890557 2.198509 1.108192 3.569662 2.862914 2.744267 2.844985 4.065090 5.172546 4.189042 5.089444 11.819626 6.534420 11.384281 13.306191 7.681872 8.978630 3.868154 3.091970 2.522070 1.804771 0.000000 4.512026 12.883441 12.239329 2.206648 2.790250 3.426316 1.106100 3.523908 5.559118 5.855651 6.698122 8.111756 7.175634 7.869282 15.001227 9.474065 14.263263 16.466678 10.576047 11.886754 2.536015 2.569900 3.794442 3.012692 4.116834 0.000000 4.308906 12.296024 11.386632 2.211144 2.928043 2.928420 1.106672 2.811779 5.105444 5.012457 6.443614 7.434977 6.289458 7.469009 14.253204 8.727667 13.617481 15.688869 9.949753 11.178681 3.096123 3.291613 3.932052 2.371098 3.202910 1.789171 0.000000 5.549279 13.961366 13.129797 2.198417 3.536529 4.193678 1.105604 2.817976 6.572561 6.665448 7.844541 9.085687 7.991752 8.987339 15.933632 10.421993 15.310812 17.388290 11.612543 12.880668 2.473616 3.786127 4.359782 3.915907 4.472636 1.787562 1.780901 0.000000 4.510770 12.825521 12.198213 2.207046 2.793478 3.438217 3.524275 1.106093 5.550630 5.860155 6.671413 8.087409 7.168872 7.837027 14.505870 9.442664 14.195292 15.999138 10.530645 11.837876 2.534898 3.794693 2.568692 4.137846 3.028309 4.383883 3.831227 3.836790 0.000000 5.546270 13.925720 13.102635 2.197890 3.536877 4.196648 2.815455 1.105660 6.565195 6.663919 7.828206 9.068960 7.984027 8.967351 15.652393 10.400987 15.269105 17.120680 11.584102 12.849765 2.474563 4.359319 3.785225 4.486478 3.913201 3.835534 3.167435 2.627982 1.787572 0.000000 4.302701 12.254257 11.355084 2.210663 2.926297 2.931590 2.813076 1.106536 5.094261 5.010167 6.421341 7.413567 6.279541 7.442997 13.938236 8.701892 13.569536 15.391944 9.915401 11.142243 3.095855 3.932554 3.283185 3.224641 2.363620 3.830815 2.617688 3.173198 1.789159 1.780950 0.000000 2.789586 8.286703 7.294127 4.888655 4.130363 2.606398 4.975741 4.989473 2.194271 1.093460 3.458061 3.458051 2.168457 3.925562 10.100842 4.654991 9.566342 11.529945 5.941543 7.109512 5.933495 4.633786 4.637158 2.358693 2.363478 5.296809 4.204227 5.902300 5.323025 5.912113 4.218908 0.000000 2.556649 7.191038 7.525285 6.281249 4.750197 4.035306 6.937069 6.915790 2.167681 3.438661 1.094201 3.464617 3.908722 2.180960 9.321353 4.724149 8.680012 10.852942 5.181477 6.651646 6.817491 4.641390 4.616888 4.506931 4.491503 6.795488 6.796150 8.027292 6.762056 8.008309 6.770632 4.349883 0.000000 4.651336 6.254471 4.922966 7.365674 6.498955 4.971646 7.402356 7.400248 3.430526 2.166222 3.911726 2.176559 1.096898 3.435708 7.908575 2.681778 7.388054 9.262319 4.052241 4.945484 8.396211 6.893138 6.884693 4.727301 4.715438 7.638894 6.563184 8.310118 7.639632 8.306050 6.558808 2.482605 5.005591 0.000000 4.535435 4.691737 5.245724 8.373376 6.928711 5.866756 8.857888 8.831675 3.432325 3.927239 2.154512 2.191786 3.439200 1.095114 6.869033 2.794049 6.181228 8.387890 2.810588 4.246817 9.061498 6.917988 6.890810 6.107263 6.084775 8.762390 8.476715 9.949484 8.721110 9.924884 8.445500 5.020635 2.501394 4.349861 0.000000 10.829525 2.694652 4.016765 14.485062 13.184793 11.929636 14.946150 14.549821 9.546802 9.328178 8.596560 6.948803 8.105553 7.271103 1.106453 5.739490 2.166315 2.188165 4.583401 3.612383 15.294070 13.385517 13.073038 12.107038 11.762002 15.026248 14.340189 15.973018 14.347471 15.590744 13.913346 10.213213 9.046625 8.173484 6.643056 0.000000 10.551509 2.754340 2.851886 14.038999 12.852645 11.489505 14.390549 14.012602 9.203773 8.728190 8.473663 6.460392 7.406931 7.120543 1.105300 5.110957 2.163543 2.185710 4.230022 3.005376 14.931626 13.132877 12.839492 11.569191 11.235075 14.537815 13.682567 15.372118 13.894098 15.006972 13.271891 9.492014 9.115192 7.249949 6.733663 1.783249 0.000000 10.593276 2.123118 2.431820 14.155162 12.940248 11.566353 14.296532 14.364294 9.223280 8.758485 8.450863 6.401512 7.405074 7.054898 2.187732 4.984635 1.105458 2.821273 3.992404 2.578425 15.048483 13.042495 13.088747 11.457328 11.515881 14.277315 13.572236 15.301358 14.398024 15.365025 13.642860 9.549005 9.087234 7.257428 6.621850 3.091686 2.503240 0.000000 10.898227 2.057734 3.757323 14.628564 13.299416 12.033996 14.885776 14.922736 9.594123 9.387854 8.599314 6.923150 8.135549 7.231930 2.195561 5.656654 1.103222 2.815159 4.390373 3.290665 15.438109 13.323311 13.347337 12.029842 12.063495 14.802017 14.265950 15.935799 14.870187 15.970197 14.302676 10.298956 9.040818 8.213450 6.550771 2.531093 3.094612 1.812371 0.000000 6.270140 3.986978 2.569672 9.496690 8.440884 6.967590 9.613886 9.597438 4.883953 4.064143 4.653011 2.188002 2.656138 3.501404 5.594519 1.100468 5.026886 6.928756 2.100701 2.617135 10.467312 8.713201 8.694237 6.821455 6.800099 9.742075 8.834242 10.574150 9.718586 10.556936 8.813632 4.725663 5.634111 2.379182 3.875715 5.950146 4.999685 4.889573 5.889507 0.000000 12.761149 4.210564 4.380842 16.269717 15.087587 13.697599 16.495597 16.313838 11.388402 10.866920 10.637879 8.561199 9.494246 9.245593 2.201342 7.129296 2.812649 1.105999 6.186676 4.758728 17.180436 15.293843 15.151790 13.665261 13.508518 16.574725 15.743885 17.474959 16.267470 17.296873 15.546128 11.605476 11.266763 9.244983 8.799211 3.113439 2.544892 2.640665 3.185856 6.912536 0.000000 12.996678 4.680799 5.195522 16.526458 15.313821 13.979393 16.910707 16.483835 11.667657 11.247759 10.854008 8.948878 9.935410 9.502707 2.194890 7.606950 3.505307 1.104499 6.615818 5.352677 17.398476 15.578409 15.251070 14.085131 13.722138 17.048075 16.212818 17.896732 16.319109 17.480633 15.753228 12.021587 11.405221 9.776215 8.991155 2.531029 2.532786 3.829335 3.826887 7.511782 1.784886 0.000000 12.997139 4.171484 5.217471 16.662283 15.377214 14.074560 16.987916 16.784830 11.672425 11.359934 10.740340 8.940027 10.054060 9.366015 2.204073 7.596672 2.811267 1.106496 6.436410 5.165744 17.502392 15.516096 15.356372 14.128636 13.956545 17.009335 16.324154 18.011509 16.664131 17.813211 16.104695 12.208286 11.215279 9.991252 8.733224 2.555701 3.113459 3.199730 2.632861 7.632848 1.788657 1.785621 0.000000 6.555036 2.459966 3.365672 10.329165 8.961738 7.750618 10.701652 10.668182 5.286617 5.300322 4.238316 2.872233 4.268995 2.877931 4.709516 2.172652 3.949056 6.202620 1.094205 2.188369 11.102911 9.010179 8.977963 7.859798 7.829746 10.644776 10.176921 11.771983 10.591341 11.739735 10.137885 6.321650 4.731082 4.756122 2.232797 4.598174 4.665070 4.423344 4.372524 3.105356 6.590856 6.875494 6.545862 0.000000 1.5447781 0.0686799 0.0676540 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10165 LenP2D= 31707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.252466250498 -886.319319906880 -0.066853656382 -886.556797170854 -0.237477263974 -885.504621618311 1.052175552543 -886.582327737994 -1.077706119683 -886.694590776922 -0.112263038928 -886.697358020471 -0.002767243549 -886.697837150591 -0.000479130120 -886.697938315731 -0.000101165139 -886.697952282198 -0.000013966468 -886.698062738827 -0.000110456629 -886.698065306208 -0.000002567381 -886.698064102048 0.000001204160 -886.698065809874 -0.000001707826 -886.698065876348 -0.000000066474 -886.698065877355 -0.000000001007 -886.698065877404 -0.000000000049 -886.698065877466 -0.000000000062 -886.698065877 18 8.831300764487e+02 -4.857606734291e+03 1.692093180527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49381835e+00 -2.48664915e-01 6.42971973e-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 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 6 6 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 1 1 1 1 1 1 1 1 0.011412051 -0.004179906 -0.002305872 0.006467171 -0.016419079 -0.017136519 -0.015801290 0.055110455 0.043564708 0.006741935 -0.007554511 -0.005436878 0.007521514 -0.002346917 -0.001307398 -0.001733444 -0.009880892 -0.008409771 0.004014673 0.001671904 -0.002231909 0.003526593 -0.002241121 0.002394895 -0.004378035 -0.005988894 -0.005384375 0.004210994 0.001876726 0.001908147 -0.003950219 0.000437970 -0.000031950 -0.011653521 0.005139475 0.003068562 -0.002324928 0.005245674 0.004153955 -0.004828139 -0.006492351 -0.005835435 0.002618795 0.000191243 0.006431355 0.021284682 0.009530349 0.009972608 0.000440082 -0.003616724 -0.003930201 -0.005803953 -0.000960317 0.004154976 -0.018736571 -0.004933155 -0.005568602 0.021535462 -0.039025055 -0.030588520 -0.004977418 0.004112516 0.002928712 -0.001422939 0.003094225 0.001677420 -0.001502445 0.002355326 0.002523712 0.002305523 0.003613496 0.001664463 0.002010534 0.002117611 0.003490201 -0.000534667 0.000406002 -0.007003176 -0.005182140 0.004027726 0.003901115 0.005771107 0.001736375 0.002109189 -0.001336633 -0.006722469 0.001676235 0.005794613 0.001848895 0.001932565 -0.005073662 0.005085613 0.002702190 0.004604522 0.002920283 0.002843062 0.002432878 -0.002327708 -0.001692700 -0.002037350 0.002120848 0.001544071 -0.000142318 -0.001225417 -0.001030633 -0.000779378 0.000557431 -0.003243787 -0.001449905 0.000245953 -0.003580837 -0.003105041 0.000853945 0.001362676 -0.007136818 0.001389110 0.002543126 -0.003529471 -0.001487767 -0.001547754 -0.001590633 0.005883044 -0.000464865 -0.002134337 -0.002251609 0.004430303 -0.002028995 -0.003188729 -0.005608637 0.000481120 -0.000729575 -0.000638428 0.055110455 0.009381254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.710518715505 -886.710529056551 -0.000010341047 -886.710529018575 0.000000037976 -886.710529089423 -0.000000070848 -886.710529099059 -0.000000009636 -886.710529100397 -0.000000001337 -886.710529100555 -0.000000000158 -886.710529100566 -0.000000000011 -886.710529101 8 8.821898341446e+02 -4.817118952566e+03 1.672413263435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.800436 -18.789050 -18.741194 -10.012043 -9.975674 -9.959404 -9.941030 -9.920980 -9.919495 -9.918680 -9.916675 -9.915934 -9.914593 -9.912655 -9.907114 -9.902347 -9.891371 -9.890290 -9.890228 -9.884489 -0.986083 -0.976580 -0.910022 -0.789503 -0.746404 -0.729829 -0.709171 -0.693150 -0.684047 -0.660685 -0.625633 -0.621403 -0.595876 -0.570718 -0.559402 -0.539551 -0.518604 -0.501885 -0.490001 -0.479150 -0.456900 -0.439873 -0.437057 -0.423432 -0.412017 -0.406581 -0.398649 -0.391874 -0.388964 -0.384085 -0.383704 -0.380729 -0.362741 -0.356213 -0.353158 -0.350888 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57.399272 57.396216 57.381086 105.849150 105.841623 105.840649 8.821898341446D+02 PT2799.300S 2018-02-10T20:13:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C 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 H H H H H H H H -0.244324 -0.268186 -0.230736 -0.027858 -0.431009 -0.340411 -0.725554 -0.725675 0.366846 -0.386065 -0.418890 0.514349 -0.401511 -0.346549 -0.362263 -0.270817 -0.275837 -0.698364 -0.375614 0.201733 0.206810 0.222672 0.222662 0.229795 0.229707 0.222398 0.208985 0.220593 0.222364 0.220611 0.209041 0.255991 0.259132 0.236786 0.232132 0.211437 0.241258 0.221138 0.212436 0.258357 0.217942 0.224491 0.212030 0.247964 0.00000 -9.95940 -9.94103 -9.92098 -9.91949 -9.91868 -9.91668 -9.91593 -9.91459 -9.91266 -9.90711 -9.90235 -9.89137 -9.89029 -9.89023 -9.88449 -0.98608 -0.97658 -0.91002 -0.78950 -0.74640 -0.72983 -0.70917 -0.69315 -0.68405 -0.66068 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80044 -18.78905 -18.74119 -10.01204 -9.97567 -9.95940 -9.94103 -9.92098 -9.91949 -9.91868 -9.91668 -9.91593 -9.91459 -9.91266 -9.90711 -9.90235 -9.89137 -9.89029 -9.89023 -9.88449 -0.98608 -0.97658 -0.91002 -0.78950 -0.74640 -0.72983 -0.70917 -0.69315 -0.68405 -0.66068 -0.62563 -0.62140 -0.59588 -0.57072 -0.55940 -0.53955 -0.51860 -0.50188 -0.49000 -0.47915 -0.45690 -0.43987 -0.43706 -0.42343 -0.41202 -0.40658 -0.39865 -0.39187 -0.38896 -0.38409 -0.38370 -0.38073 -0.36274 -0.35621 -0.35316 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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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85933 0.94519 0.91036 0.97326 1.21992 1.23445 0.17102 0.40229 0.41039 1.13242 0.85926 0.95063 0.90568 0.98624 1.20719 1.21602 0.18558 0.41295 0.42326 1.13252 0.85918 0.97410 0.85462 1.28388 1.04569 1.04873 0.43873 0.29492 0.33486 1.17436 0.81422 0.72379 0.55548 0.87820 0.86465 0.85634 0.11040 0.03653 0.01958 1.17429 0.81417 0.72372 0.64192 0.84693 0.90356 0.91362 0.04976 0.17294 0.18390 1.17441 0.81414 0.74490 0.63622 0.79394 0.89377 0.89571 0.04416 0.15751 0.16897 1.17426 0.81435 0.72472 0.69643 0.91660 0.86954 0.91511 0.23275 0.13793 0.22919 1.17426 0.81435 0.72473 0.69624 0.91747 0.91729 0.86653 0.23311 0.23384 0.13234 1.17447 0.81401 0.77919 0.30364 0.78234 0.88263 0.86114 -0.06176 0.03361 0.07670 1.17430 0.81411 0.74442 0.54330 0.93191 0.86353 0.84664 0.06978 0.16523 0.21262 1.17434 0.81406 0.74828 0.56115 0.91461 0.87284 0.84133 0.04886 0.20394 0.21201 1.17434 0.81398 0.75517 0.41376 0.90909 0.86339 0.84172 -0.12649 -0.12539 -0.02063 1.17441 0.81396 0.75209 0.58073 0.91891 0.85996 0.82208 0.09020 0.18721 0.19773 1.17439 0.81401 0.75300 0.55674 0.93116 0.85416 0.82304 0.11197 0.14891 0.18347 1.17428 0.81431 0.72805 0.59730 0.86707 0.91072 0.88628 0.08027 0.16896 0.13688 1.17445 0.81392 0.76151 0.54635 0.92117 0.85752 0.80975 0.00342 0.18547 0.19484 1.17445 0.81415 0.75013 0.61042 0.68050 0.95737 0.93633 0.03462 0.16029 0.14869 1.17425 0.81440 0.72394 0.68695 0.86371 0.91982 0.91958 0.13373 0.22242 0.22243 1.17433 0.81402 0.74806 0.55481 0.89134 0.88190 0.85545 0.06000 0.18554 0.20423 1.17463 0.81393 0.80299 0.24229 0.88499 0.79288 0.76892 0.06950 0.10489 0.12433 0.51725 0.27338 0.51233 0.26844 0.51223 0.26875 0.51600 0.25974 0.51592 0.25975 0.51092 0.27069 0.51186 0.28309 0.51071 0.27231 0.51090 0.27067 0.51068 0.27240 0.51187 0.28346 0.51619 0.23259 0.51149 0.23548 0.51504 0.25042 0.51678 0.24932 0.51243 0.27745 0.51196 0.25166 0.50977 0.26629 0.51580 0.27062 0.51061 0.22898 0.50998 0.27293 0.51042 0.26653 0.51062 0.28192 0.51255 0.24066 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 37 38 39 40 41 42 43 44 O O O C C 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 H H H H H H H H -0.258550 -0.279231 -0.267238 -0.033545 -0.424801 -0.323734 -0.710876 -0.710166 0.354017 -0.365846 -0.391425 0.501071 -0.397277 -0.350856 -0.364128 -0.268396 -0.266940 -0.681230 -0.369681 0.220652 0.209372 0.219231 0.219015 0.224255 0.224328 0.218397 0.205054 0.216981 0.218432 0.216924 0.204660 0.251226 0.253027 0.234544 0.233903 0.210121 0.236382 0.223938 0.213579 0.260416 0.217092 0.223048 0.207463 0.246792 0.00000 1.50843051e+00 -2.40612782e-01 1.06839198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8340 -0.6116 0.2716 3.8920 -94.5254 -122.9783 -122.0273 9.2313 7.5687 1.9452 18.6516 -9.8013 -8.8503 9.2313 7.5687 1.9452 17.1114 43.2098 -34.9232 8.7761 -15.4172 -13.1558 -0.3320 13.6980 -13.7145 10.0590 -17439.0747 -606.1746 -622.8895 130.2026 -73.0372 -46.8467 -54.5564 -305.7674 -57.2007 -3458.3920 -3381.1876 -190.7109 -84.2630 -79.3908 -2.2712 0 -886.7105291 9.456E-9 9.276E-6 13.867012,-7.2870299,-6.5799821,6.8632363,5.6271489,1.4461878 C01 [X(C17H24O3)] 1.5084305 -0.2406128 0.1068392 @ 0.000000456 -0.000013711 -0.000015896 -0.000001674 -0.000009243 -0.000019593 -0.000009189 0.000029804 0.000024099 -0.000007595 -0.000003356 -0.000005387 0.000003598 -0.000012514 -0.000008411 0.000006521 -0.000003557 0.000011680 0.000007239 0.000004031 -0.000001041 0.000006352 -0.000004292 0.000007666 0.000010013 -0.000008723 -0.000006642 -0.000024253 0.000003627 -0.000000544 -0.000013477 0.000017666 0.000015302 0.000008189 -0.000003242 -0.000003878 -0.000002710 0.000001739 0.000003044 0.000006165 -0.000001302 0.000004321 -0.000009893 -0.000000311 0.000019173 -0.000023684 -0.000003163 -0.000012990 0.000016482 -0.000003826 0.000014049 0.000013245 0.000002947 0.000000081 0.000049941 -0.000004574 0.000006381 -0.000025329 -0.000013333 -0.000019911 -0.000001423 -0.000000594 0.000004734 0.000001019 0.000004574 0.000004845 -0.000003889 0.000000405 0.000006578 -0.000003656 0.000001000 0.000000043 0.000003619 0.000007338 0.000001204 -0.000000251 -0.000003251 -0.000003646 -0.000003070 0.000000473 0.000002777 0.000000925 -0.000001138 0.000000139 -0.000001451 -0.000002309 -0.000000019 0.000000602 0.000004400 -0.000000101 -0.000002504 0.000002976 0.000001387 0.000000157 0.000003985 0.000000644 0.000002979 -0.000006160 -0.000001643 0.000006104 0.000000183 -0.000001537 -0.000001014 -0.000000988 0.000000304 0.000001722 -0.000002870 -0.000001622 -0.000001411 0.000004203 -0.000003413 0.000001836 0.000008314 -0.000009192 0.000000921 0.000003492 -0.000001960 0.000000802 0.000000665 -0.000000225 -0.000003483 0.000003371 -0.000002637 0.000000956 -0.000002576 -0.000001517 -0.000005751 0.000005280 -0.000005661 -0.000004140 -0.000005438 -0.000000986 252.18009999999987 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000250148 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1789.inp" -scrdir="/scratch/" chk=000250148-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 000250148 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 16 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000217 0.000044 0.079631 0.026002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.8053547744 248 576 248 75 75 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 44 44 44 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 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.923982 0.000000 8.641815 2.345852 0.000000 3.842206 12.625911 12.027086 0.000000 2.408252 11.317246 10.907248 1.555708 0.000000 1.480821 10.029355 9.469018 2.598364 1.531518 0.000000 4.472661 12.916202 12.159407 1.549080 2.581809 3.153227 0.000000 4.469636 12.880000 12.132719 1.548953 2.582280 3.158420 2.553849 0.000000 1.395794 7.600289 7.246845 5.043821 3.725951 2.468833 5.500497 5.493021 0.000000 2.494187 7.368926 6.589774 5.438548 4.406887 2.908911 5.663986 5.664121 1.418583 0.000000 2.381285 6.662326 6.711067 6.221485 4.776118 3.744942 6.754150 6.736329 1.422493 2.458800 0.000000 4.247100 4.901426 4.397856 7.772909 6.554273 5.177897 8.051548 8.034684 2.854828 2.476314 2.465119 0.000000 3.751316 6.124034 5.194033 6.841814 5.805604 4.316696 7.009996 7.003376 2.439088 1.408987 2.814828 1.422865 0.000000 3.677449 5.274551 5.360446 7.470469 6.084913 4.913005 7.906676 7.885494 2.446052 2.832205 1.399683 1.429966 2.440289 0.000000 10.961305 2.495350 3.351554 14.566347 13.314319 11.991238 14.922530 14.631846 9.626947 9.268835 8.770218 6.892778 7.967481 7.399063 0.000000 5.710177 3.646525 2.936527 9.188273 8.005110 6.602967 9.409277 9.388275 4.317188 3.795930 3.822824 1.463178 2.486736 2.547368 5.557819 0.000000 10.368952 1.489710 2.763841 14.028905 12.751162 11.431262 14.281301 14.239204 9.027021 8.702061 8.134719 6.265439 7.398691 6.741247 1.536132 4.916364 0.000000 12.483896 3.863222 4.504606 16.066471 14.832660 13.491338 16.387518 16.112863 11.139308 10.731547 10.299439 8.372544 9.401270 8.921046 1.544934 6.997438 2.542294 0.000000 6.643543 2.359654 2.449417 10.289628 9.015138 7.691613 10.572449 10.543431 5.289504 5.009824 4.484327 2.542427 3.790085 3.087238 4.474741 1.370865 3.741219 5.946300 0.000000 8.064290 1.408948 1.260334 11.638562 10.411628 9.045505 11.863723 11.832623 6.691487 6.265620 5.950283 3.868292 4.943355 4.556103 3.240406 2.470092 2.460189 4.620805 1.472631 0.000000 4.549721 13.452093 12.972129 1.109917 2.141573 3.503721 2.157336 2.157256 5.854079 6.404097 6.911979 8.657134 7.812951 8.226370 15.423956 10.095944 14.879569 16.938768 11.140544 12.522901 0.000000 2.604823 11.398401 11.121265 2.188559 1.107111 2.151022 2.813804 3.528547 3.938120 4.778233 4.812390 6.753418 6.132056 6.154731 13.517686 8.206245 12.850356 15.036140 9.140901 10.560384 2.449139 0.000000 2.596921 11.364892 11.094917 2.188452 1.107089 2.150695 3.528486 2.810417 3.925671 4.771922 4.791034 6.733772 6.120364 6.131290 13.289296 8.183689 12.812645 14.822632 9.112294 10.530560 2.452533 1.778690 0.000000 2.119922 10.054541 9.347310 2.895795 2.197794 1.108160 2.862334 3.586721 2.754978 2.852883 4.081660 5.192951 4.203401 5.110121 12.073907 6.558134 11.421343 13.541689 7.710176 9.008704 3.869140 2.516592 3.090939 0.000000 2.118336 10.022456 9.319509 2.890557 2.198509 1.108192 3.569663 2.862914 2.744267 2.844985 4.065090 5.172546 4.189042 5.089444 11.819625 6.534420 11.384280 13.306190 7.681871 8.978629 3.868154 3.091971 2.522069 1.804771 0.000000 4.512026 12.883440 12.239329 2.206647 2.790250 3.426315 1.106100 3.523907 5.559117 5.855650 6.698121 8.111755 7.175634 7.869282 15.001226 9.474065 14.263262 16.466677 10.576047 11.886753 2.536014 2.569899 3.794442 3.012692 4.116833 0.000000 4.308906 12.296024 11.386632 2.211144 2.928043 2.928420 1.106672 2.811779 5.105444 5.012456 6.443614 7.434977 6.289459 7.469009 14.253204 8.727667 13.617481 15.688869 9.949753 11.178680 3.096122 3.291613 3.932052 2.371098 3.202911 1.789170 0.000000 5.549279 13.961366 13.129798 2.198416 3.536529 4.193678 1.105603 2.817976 6.572561 6.665448 7.844540 9.085687 7.991753 8.987339 15.933632 10.421993 15.310812 17.388290 11.612543 12.880668 2.473615 3.786127 4.359782 3.915908 4.472637 1.787562 1.780901 0.000000 4.510770 12.825521 12.198213 2.207047 2.793478 3.438217 3.524275 1.106093 5.550630 5.860155 6.671413 8.087409 7.168873 7.837028 14.505870 9.442664 14.195291 15.999138 10.530645 11.837876 2.534899 3.794694 2.568692 4.137847 3.028309 4.383883 3.831227 3.836790 0.000000 5.546270 13.925720 13.102635 2.197889 3.536877 4.196648 2.815454 1.105659 6.565195 6.663919 7.828206 9.068960 7.984028 8.967351 15.652393 10.400987 15.269104 17.120679 11.584102 12.849765 2.474563 4.359320 3.785225 4.486479 3.913201 3.835534 3.167436 2.627982 1.787571 0.000000 4.302701 12.254257 11.355084 2.210662 2.926297 2.931590 2.813075 1.106536 5.094261 5.010167 6.421340 7.413567 6.279542 7.442997 13.938236 8.701892 13.569536 15.391944 9.915401 11.142243 3.095855 3.932555 3.283185 3.224642 2.363621 3.830814 2.617688 3.173197 1.789159 1.780950 0.000000 2.789587 8.286703 7.294127 4.888655 4.130364 2.606398 4.975742 4.989473 2.194271 1.093460 3.458060 3.458050 2.168457 3.925562 10.100841 4.654990 9.566342 11.529945 5.941543 7.109511 5.933495 4.633786 4.637158 2.358693 2.363478 5.296809 4.204227 5.902301 5.323025 5.912113 4.218908 0.000000 2.556649 7.191038 7.525285 6.281249 4.750197 4.035306 6.937069 6.915790 2.167681 3.438660 1.094201 3.464618 3.908721 2.180960 9.321353 4.724149 8.680012 10.852942 5.181477 6.651647 6.817491 4.641389 4.616887 4.506931 4.491502 6.795487 6.796150 8.027291 6.762056 8.008308 6.770632 4.349883 0.000000 4.651336 6.254471 4.922966 7.365673 6.498955 4.971647 7.402356 7.400248 3.430525 2.166222 3.911725 2.176558 1.096898 3.435708 7.908575 2.681778 7.388053 9.262319 4.052241 4.945483 8.396211 6.893138 6.884693 4.727300 4.715438 7.638893 6.563185 8.310118 7.639633 8.306050 6.558809 2.482605 5.005590 0.000000 4.535435 4.691737 5.245724 8.373376 6.928711 5.866756 8.857888 8.831675 3.432325 3.927239 2.154512 2.191786 3.439199 1.095114 6.869033 2.794049 6.181228 8.387890 2.810588 4.246817 9.061498 6.917987 6.890809 6.107263 6.084774 8.762389 8.476715 9.949484 8.721110 9.924884 8.445500 5.020635 2.501394 4.349860 0.000000 10.829525 2.694652 4.016765 14.485062 13.184793 11.929636 14.946150 14.549821 9.546802 9.328178 8.596560 6.948803 8.105553 7.271103 1.106453 5.739490 2.166315 2.188165 4.583401 3.612383 15.294070 13.385517 13.073037 12.107038 11.762002 15.026247 14.340189 15.973018 14.347471 15.590743 13.913346 10.213213 9.046625 8.173484 6.643056 0.000000 10.551509 2.754340 2.851886 14.038999 12.852644 11.489505 14.390549 14.012602 9.203772 8.728190 8.473663 6.460391 7.406931 7.120542 1.105299 5.110957 2.163543 2.185710 4.230022 3.005375 14.931626 13.132877 12.839491 11.569190 11.235075 14.537814 13.682566 15.372118 13.894098 15.006971 13.271891 9.492013 9.115192 7.249948 6.733663 1.783249 0.000000 10.593276 2.123118 2.431821 14.155162 12.940248 11.566353 14.296533 14.364294 9.223279 8.758486 8.450863 6.401512 7.405073 7.054898 2.187732 4.984635 1.105458 2.821273 3.992404 2.578424 15.048482 13.042495 13.088747 11.457327 11.515881 14.277314 13.572236 15.301358 14.398024 15.365025 13.642860 9.549005 9.087233 7.257428 6.621849 3.091686 2.503240 0.000000 10.898227 2.057734 3.757323 14.628564 13.299415 12.033996 14.885776 14.922736 9.594123 9.387854 8.599314 6.923149 8.135548 7.231930 2.195561 5.656654 1.103221 2.815159 4.390373 3.290665 15.438109 13.323311 13.347336 12.029841 12.063494 14.802016 14.265950 15.935799 14.870187 15.970196 14.302676 10.298955 9.040818 8.213449 6.550771 2.531093 3.094612 1.812370 0.000000 6.270140 3.986977 2.569672 9.496690 8.440884 6.967591 9.613887 9.597438 4.883952 4.064143 4.653011 2.188002 2.656138 3.501403 5.594518 1.100468 5.026885 6.928755 2.100701 2.617135 10.467312 8.713201 8.694236 6.821455 6.800099 9.742074 8.834242 10.574151 9.718586 10.556936 8.813632 4.725663 5.634111 2.379181 3.875715 5.950146 4.999684 4.889573 5.889506 0.000000 12.761149 4.210564 4.380842 16.269717 15.087587 13.697599 16.495598 16.313839 11.388402 10.866920 10.637879 8.561199 9.494246 9.245594 2.201342 7.129296 2.812650 1.105998 6.186677 4.758729 17.180436 15.293843 15.151790 13.665260 13.508518 16.574725 15.743886 17.474959 16.267470 17.296873 15.546128 11.605476 11.266763 9.244983 8.799211 3.113439 2.544893 2.640665 3.185856 6.912536 0.000000 12.996678 4.680799 5.195522 16.526458 15.313820 13.979393 16.910708 16.483835 11.667657 11.247759 10.854008 8.948878 9.935410 9.502706 2.194890 7.606950 3.505307 1.104499 6.615818 5.352677 17.398476 15.578409 15.251070 14.085131 13.722137 17.048075 16.212817 17.896732 16.319109 17.480633 15.753228 12.021586 11.405221 9.776214 8.991155 2.531029 2.532786 3.829335 3.826886 7.511782 1.784885 0.000000 12.997139 4.171484 5.217472 16.662284 15.377214 14.074561 16.987917 16.784830 11.672425 11.359934 10.740340 8.940028 10.054060 9.366015 2.204073 7.596672 2.811268 1.106496 6.436410 5.165744 17.502392 15.516096 15.356372 14.128636 13.956545 17.009335 16.324155 18.011509 16.664132 17.813211 16.104695 12.208286 11.215279 9.991252 8.733224 2.555701 3.113460 3.199730 2.632861 7.632848 1.788657 1.785620 0.000000 6.555036 2.459967 3.365672 10.329165 8.961737 7.750617 10.701652 10.668181 5.286616 5.300321 4.238315 2.872232 4.268994 2.877931 4.709516 2.172652 3.949056 6.202620 1.094205 2.188369 11.102911 9.010179 8.977963 7.859797 7.829745 10.644775 10.176920 11.771982 10.591341 11.739735 10.137885 6.321650 4.731082 4.756121 2.232797 4.598174 4.665069 4.423343 4.372524 3.105355 6.590856 6.875493 6.545862 0.000000 C17H24O3 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 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:18,7,8,15,13,14,16,10,11,19,5,17,6,4,12,9,20,3,1,2/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.1/rA:44OOO1CCCCCC3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;s9;;s10s12;s11s12;;s12;s2s15;s15;s16;s2s3s19;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s17;s17;s16;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5447782 0.0686799 0.0676540 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= 14196 NPrTT= 71368 LenC2= 10165 LenP2D= 31707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.282874272302 -886.426372429366 -0.143498157064 -886.498373070555 -0.072000641188 -885.778698263639 0.719674806915 -886.644652200829 -0.865953937189 -886.682806527547 -0.038154326719 -886.709628310766 -0.026821783219 -886.710259687926 -0.000631377160 -886.710372553609 -0.000112865683 -886.710393759583 -0.000021205974 -886.710556153100 -0.000162393517 -886.710558189909 -0.000002036809 -886.710557261517 0.000000928392 -886.710558781953 -0.000001520436 -886.710558825063 -0.000000043110 -886.710558827517 -0.000000002454 -886.710558827655 -0.000000000138 -886.710558827680 -0.000000000026 -886.710558828 18 8.821897830985e+02 -4.817118948349e+03 1.672413251648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.07D+03 2.92D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.25D+02 3.88D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.04D+00 6.95D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.53D-04 1.31D-03. 68 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.05D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.79D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.54D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.604 -0.687 172.971 -5.127 3.723 123.184 648.077 -5.935 358.677 -19.119 13.719 187.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.700S 2018-02-10T20:28:06.000+01:00 -18.80043 -18.78905 -18.74120 -10.01205 -9.97568 -9.95940 -9.94102 -9.92098 -9.91949 -9.91868 -9.91668 -9.91593 -9.91460 -9.91266 -9.90711 -9.90235 -9.89137 -9.89029 -9.89023 -9.88448 -0.98608 -0.97658 -0.91002 -0.78951 -0.74641 -0.72983 -0.70917 -0.69315 -0.68405 -0.66069 -0.62563 -0.62140 -0.59588 -0.57072 -0.55940 -0.53955 -0.51860 -0.50189 -0.49000 -0.47915 -0.45690 -0.43987 -0.43706 -0.42343 -0.41202 -0.40659 -0.39865 -0.39187 -0.38896 -0.38409 -0.38370 -0.38073 -0.36274 -0.35621 -0.35316 -0.35089 -0.34747 -0.33961 -0.32892 -0.32505 -0.32042 -0.31520 -0.30646 -0.30022 -0.29573 -0.29335 -0.29234 -0.28917 -0.27843 -0.27812 -0.24709 -0.23803 -0.23718 -0.21474 -0.19216 -0.09105 -0.04724 -0.01398 0.03788 0.04322 0.06146 0.07073 0.07698 0.09706 0.09932 0.10345 0.10625 0.10794 0.11668 0.11798 0.12381 0.12564 0.13109 0.13813 0.13878 0.14357 0.14888 0.15034 0.15994 0.16421 0.16690 0.17073 0.17181 0.17743 0.18477 0.18743 0.18800 0.19229 0.20023 0.20349 0.20894 0.21206 0.21499 0.22709 0.23033 0.23996 0.24353 0.25281 0.26100 0.26831 0.26922 0.27604 0.27738 0.28074 0.28095 0.28575 0.28961 0.29536 0.30565 0.31256 0.31658 0.31881 0.32481 0.33319 0.33586 0.33837 0.34317 0.34593 0.34987 0.35808 0.36213 0.36748 0.36983 0.38478 0.39014 0.39371 0.39840 0.40780 0.41750 0.42092 0.42664 0.43009 0.43392 0.44040 0.44515 0.45437 0.46040 0.46917 0.47141 0.48179 0.49082 0.49456 0.50829 0.51358 0.53270 0.53722 0.55898 0.59180 0.59544 0.60756 0.63627 0.65277 0.67519 0.71208 0.73534 0.74149 0.75498 0.77245 0.80928 0.82397 0.82694 0.84396 0.85248 0.87118 0.87784 0.90338 0.91395 0.92117 0.93356 0.94091 0.94636 0.95456 0.96639 0.97524 0.98043 1.01413 1.02225 1.03592 1.04090 1.04527 1.04939 1.05153 1.07549 1.07930 1.09655 1.10700 1.10890 1.12144 1.12254 1.14009 1.16127 1.17168 1.18215 1.19400 1.21482 1.22972 1.26749 1.28874 1.31598 1.32757 1.34039 1.35688 1.38349 1.43562 1.47618 1.68832 1.76417 1.79893 22.26969 22.43544 22.47720 22.49418 22.50882 22.55219 22.56379 22.58429 22.59503 22.61907 22.64241 22.65131 22.65583 22.66450 22.72334 22.74598 22.77966 41.52979 41.55798 41.56860 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 37 38 39 40 41 42 43 44 O O O C C 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 H H H H H H H H -0.258504 -0.279234 -0.267230 -0.033909 -0.424690 -0.323714 -0.710749 -0.710020 0.353849 -0.365726 -0.391410 0.501072 -0.397251 -0.350898 -0.364145 -0.268343 -0.266805 -0.681258 -0.369685 0.220600 0.209439 0.219224 0.219008 0.224247 0.224320 0.218377 0.205057 0.216967 0.218419 0.216905 0.204656 0.251204 0.253021 0.234546 0.233906 0.210122 0.236393 0.223908 0.213547 0.260398 0.217092 0.223049 0.207467 0.246776 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 C C C C C C C C C C C C C C C C C -0.258504 -0.279234 -0.267230 0.175530 0.013542 0.124854 -0.070347 -0.070040 0.353849 -0.114522 -0.138389 0.501072 -0.162705 -0.116993 0.082369 -0.007945 0.170650 -0.033650 -0.122909 0.220600 0.00000 -1.51033986e+00 1.33874321e-01 2.15376186e-01 4.09603857e+02 -6.87289965e-01 1.72971080e+02 -5.12656099e+00 3.72299075e+00 1.23184191e+02 -8.3864 -2.3819 -0.0016 -0.0013 0.0024 4.8318 12.5367 24.8153 34.2673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5002 24.5894 34.1958 39.7873 46.2732 62.8496 71.5079 83.1308 87.7608 111.2611 137.0895 159.7389 169.2797 204.7278 214.2997 225.4539 227.2984 236.1432 240.8917 279.8627 301.2298 313.5619 355.6540 365.3945 374.7902 419.2468 425.1549 432.7632 515.9388 525.8694 550.3823 568.1506 633.5418 670.3657 673.8628 740.5359 754.4368 764.3846 794.1132 799.5683 818.3817 826.7008 838.4061 876.5556 885.2167 885.7796 914.9403 915.8986 947.2588 953.9447 959.6797 966.8774 969.9830 981.6859 993.0250 1000.6230 1009.1142 1022.3118 1045.9481 1111.4332 1118.7547 1127.5261 1141.0529 1148.1705 1161.7223 1180.0549 1193.7515 1211.8946 1216.6205 1239.4607 1246.3025 1288.0653 1288.7045 1289.8171 1295.0157 1301.5313 1313.1555 1319.3329 1333.8898 1343.1499 1365.0212 1378.5117 1381.4067 1390.8130 1392.5587 1399.8196 1434.7176 1452.0630 1463.9641 1466.2142 1476.8343 1478.8427 1480.7210 1481.4746 1486.8196 1487.7714 1491.4102 1503.5801 1567.7439 1599.1996 1624.2507 1642.6976 2964.7636 2970.0601 2970.7472 2974.9173 2976.8315 2994.4641 3000.5181 3016.8224 3022.7715 3048.6833 3056.6379 3062.0807 3069.7769 3069.9645 3073.0359 3073.4030 3081.0537 3096.6414 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