Gaussian 09 GINC-KIMIK2032 CBGUSER 000245606 EM64L-G09RevD.01 1-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 192.12659999999994 0 1 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10385.inp" -scrdir="/scratch/" chk=000245606.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245606 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 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 13 9 12 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 28 12 29 30 14 31 32 15 33 34 35 36 37 1.3723 1.4649 1.2066 1.2095 1.5331 1.5345 1.107 1.1077 1.5319 1.1095 1.1084 1.5352 1.1071 1.1073 1.5021 1.1199 1.1088 1.527 1.1075 1.1077 1.5319 1.0961 1.0957 1.0959 1.4953 1.1193 1.1128 1.5258 1.1047 1.1033 1.5238 1.1109 1.109 1.0963 1.0969 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 2 2 7 8 8 8 26 26 27 9 9 9 12 12 29 1 1 3 1 1 1 14 14 31 13 13 13 15 15 33 14 14 14 35 35 36 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 11 11 26 27 28 27 28 28 12 29 30 29 30 30 3 11 11 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 118.1439 111.2006 110.0806 109.9455 109.8598 109.8355 105.7775 111.397 110.3151 110.4042 109.5774 109.7756 105.1878 111.4672 110.0154 109.9625 109.8066 109.777 105.6488 112.1393 110.3427 110.5602 108.986 110.3904 104.1156 111.673 109.8945 109.8604 109.7071 109.6966 105.8426 125.0779 118.9665 115.9375 111.6071 111.1943 111.6296 107.4082 107.3402 107.4307 114.4602 108.8732 109.4441 109.984 109.6099 103.9423 122.3835 108.1715 129.4359 109.1114 100.9052 108.982 113.3721 112.8312 110.8977 110.9447 109.5743 109.7418 110.2786 110.4788 105.6885 111.9847 111.7999 110.8678 107.7135 107.168 107.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 6 6 6 24 24 24 25 25 25 2 2 2 7 7 7 9 9 29 29 30 30 1 1 1 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 11 14 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 11 2 11 2 11 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 1 3 1 3 1 3 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 1.261 -179.74 80.2409 -160.1342 -43.3635 179.9056 -58.1687 57.6658 57.9162 179.8418 -64.3236 -58.2282 63.6974 179.532 179.9095 -58.0336 57.9266 -57.973 64.084 -179.9558 57.9794 -179.9637 -64.0035 178.107 56.409 -58.2276 55.7553 -65.9427 179.4207 -59.2912 179.0108 64.3742 179.969 57.9833 -58.0822 57.7916 -64.1941 179.7404 -57.941 -179.9268 64.0077 -2.4499 175.9775 120.0215 -61.5512 -126.2103 52.2171 60.0039 179.9189 -60.1223 -177.9025 -57.9875 61.9713 -62.0391 57.8759 177.8347 -127.1901 -3.6657 109.3335 54.2809 177.8053 -69.1955 153.4118 -27.6827 30.4854 -150.609 -83.201 95.7045 170.089 -67.9077 47.7202 58.5052 -179.4915 -63.8636 -68.6199 53.3835 169.0113 -61.0432 59.945 179.3154 177.3654 -61.6464 57.7239 60.8964 -178.1154 -58.745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7487 LenP2D= 23602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.06D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00227 0.00281 0.00307 0.00331 0.00359 0.00395 0.00417 0.00462 0.00535 0.00957 0.02430 0.02702 0.03421 0.03463 0.03500 0.03566 0.03708 0.03765 0.04129 0.04764 0.04774 0.04804 0.04818 0.04887 0.05068 0.05163 0.05450 0.05486 0.05520 0.05563 0.05614 0.05672 0.06464 0.08089 0.08307 0.08382 0.08402 0.08429 0.09336 0.09736 0.11714 0.11996 0.12225 0.12249 0.12264 0.12301 0.13217 0.13316 0.13821 0.15911 0.15936 0.16000 0.16012 0.16025 0.16102 0.20572 0.21763 0.21870 0.21902 0.21923 0.22701 0.23264 0.23575 0.23943 0.25175 0.25533 0.26748 0.28871 0.28993 0.29104 0.29135 0.29377 0.29727 0.29804 0.30601 0.31023 0.31618 0.31758 0.32292 0.32518 0.32579 0.32689 0.32697 0.32770 0.32820 0.32847 0.32868 0.32896 0.32914 0.32931 0.33096 0.33193 0.33364 0.33980 0.34049 0.34102 0.34136 0.34167 0.35307 0.36869 0.40096 0.50708 0.82164 1.00324 RFO step: Lambda=-8.13493500D-09. 1 2 0.00062630 0.00000043 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.62761 2.83254 2.37417 2.37197 2.91928 2.91961 2.09905 2.09817 2.90853 2.09302 2.09164 2.92131 2.09791 2.09782 2.87685 2.09756 2.10286 2.91761 2.09645 2.09633 2.93153 2.09092 2.08939 2.09099 2.88086 2.07761 2.08983 2.89968 2.08324 2.08840 2.91980 2.08892 2.09000 2.09037 2.08983 2.08664 2.03508 1.97247 1.91047 1.91141 1.90544 1.90619 1.85412 1.96066 1.91540 1.92037 1.90553 1.91073 1.84768 1.97739 1.90885 1.90813 1.90622 1.90561 1.85354 1.99734 1.95136 1.92627 1.88099 1.86995 1.82845 1.97202 1.90501 1.90497 1.91198 1.91187 1.85427 2.15722 2.09519 2.03078 1.93691 1.94673 1.93709 1.88129 1.87768 1.88135 1.93966 1.90612 1.89835 1.91847 1.87606 1.92503 2.16234 1.92974 2.19105 1.93425 1.80768 1.89721 1.95155 1.94162 1.92661 1.93827 1.90453 1.90404 1.91840 1.92224 1.87515 1.94485 1.94302 1.93017 1.88407 1.87962 1.87945 0.03096 -3.10020 1.49907 -2.68875 -0.63988 -3.12389 -1.00056 1.02581 1.03161 -3.12825 -1.10188 -0.99456 1.12876 -3.12805 -3.13913 -1.00825 1.01447 -1.00862 1.12226 -3.13820 1.01179 -3.14051 -1.11779 -3.10856 1.02991 -0.99790 1.04568 -1.09903 -3.12685 -0.96961 -3.11433 1.14104 -3.13816 1.01319 -1.00650 1.01267 -1.11916 -3.13886 -1.00718 -3.13901 1.12448 0.15187 -2.99292 2.33419 -0.81060 -1.98961 1.14878 1.04434 -3.14085 -1.04267 -3.11093 -1.01294 1.08525 -1.08345 1.01454 3.11273 -1.85386 0.26559 2.36736 1.29081 -2.87293 -0.77116 2.02990 -1.10105 -0.08230 3.06993 -2.17789 0.97435 3.07015 -1.09563 0.94826 1.06293 -3.10285 -1.05895 -1.10011 1.01729 3.06119 -1.05247 1.05195 3.14063 3.12147 -1.05729 1.03138 1.05873 -3.12003 -1.03136 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00006 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00008 0.00009 -0.00009 0.00011 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00002 0.00004 -0.00003 -0.00003 -0.00008 0.00003 -0.00005 0.00003 -0.00007 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00018 -0.00032 0.00006 0.00009 0.00011 -0.00020 -0.00019 -0.00019 -0.00018 -0.00017 -0.00017 -0.00020 -0.00019 -0.00019 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 0.00024 0.00014 0.00006 0.00024 0.00013 0.00005 0.00024 0.00014 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00052 0.00046 0.00058 0.00052 0.00070 0.00064 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00031 -0.00028 -0.00034 -0.00025 -0.00022 -0.00028 0.00079 0.00064 0.00073 0.00058 0.00086 0.00071 0.00010 0.00011 0.00006 0.00005 0.00005 0.00000 0.00005 0.00006 0.00001 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00010 0.00010 0.00011 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00003 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0.00008 0.00005 0.00000 0.00009 0.00005 -0.00042 -0.00041 -0.00041 -0.00036 -0.00034 -0.00034 -0.00035 -0.00034 -0.00034 -0.00009 -0.00012 -0.00012 -0.00006 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00017 0.00016 -0.00016 0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00001 -0.00006 -0.00001 -0.00005 -0.00011 -0.00002 -0.00008 0.00010 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00014 -0.00033 0.00014 0.00015 0.00014 -0.00019 -0.00018 -0.00013 -0.00016 -0.00015 -0.00010 -0.00015 -0.00014 -0.00009 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 0.00059 0.00035 0.00026 0.00061 0.00036 0.00027 0.00057 0.00032 0.00023 -0.00021 -0.00021 -0.00021 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 0.00115 0.00086 0.00132 0.00103 0.00149 0.00120 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00120 -0.00107 -0.00125 -0.00092 -0.00079 -0.00097 0.00092 0.00072 0.00078 0.00058 0.00095 0.00075 -0.00032 -0.00030 -0.00035 -0.00031 -0.00029 -0.00034 -0.00030 -0.00028 -0.00032 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 2.62761 2.83253 2.37415 2.37196 2.91928 2.91961 2.09905 2.09817 2.90858 2.09302 2.09163 2.92131 2.09792 2.09782 2.87690 2.09750 2.10288 2.91760 2.09645 2.09634 2.93152 2.09093 2.08939 2.09099 2.88088 2.07762 2.08984 2.89971 2.08322 2.08840 2.91981 2.08892 2.09001 2.09038 2.08984 2.08664 2.03507 1.97249 1.91044 1.91141 1.90541 1.90620 1.85412 1.96064 1.91539 1.92038 1.90556 1.91069 1.84772 1.97737 1.90884 1.90815 1.90622 1.90564 1.85354 1.99734 1.95139 1.92610 1.88115 1.86979 1.82860 1.97201 1.90500 1.90497 1.91198 1.91187 1.85427 2.15723 2.09518 2.03077 1.93692 1.94673 1.93709 1.88129 1.87767 1.88134 1.93990 1.90611 1.89829 1.91846 1.87601 1.92492 2.16233 1.92966 2.19115 1.93428 1.80766 1.89723 1.95156 1.94160 1.92661 1.93833 1.90448 1.90403 1.91841 1.92224 1.87513 1.94484 1.94301 1.93021 1.88406 1.87962 1.87944 0.03082 -3.10053 1.49921 -2.68860 -0.63975 -3.12408 -1.00074 1.02568 1.03145 -3.12840 -1.10198 -0.99471 1.12862 -3.12815 -3.13912 -1.00826 1.01446 -1.00865 1.12221 -3.13825 1.01178 -3.14055 -1.11783 -3.10796 1.03026 -0.99765 1.04629 -1.09867 -3.12658 -0.96905 -3.11400 1.14127 -3.13837 1.01298 -1.00671 1.01250 -1.11933 -3.13903 -1.00736 -3.13920 1.12430 0.15302 -2.99206 2.33551 -0.80957 -1.98812 1.14998 1.04426 -3.14092 -1.04274 -3.11101 -1.01301 1.08517 -1.08352 1.01447 3.11265 -1.85506 0.26452 2.36611 1.28989 -2.87371 -0.77212 2.03082 -1.10033 -0.08153 3.07051 -2.17694 0.97510 3.06983 -1.09593 0.94792 1.06262 -3.10314 -1.05929 -1.10041 1.01702 3.06087 -1.05249 1.05191 3.14059 3.12146 -1.05733 1.03135 1.05874 -3.12005 -1.03137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003247 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.168853e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 13 9 12 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 28 12 29 30 14 31 32 15 33 34 35 36 37 1.3905 1.4989 1.2564 1.2552 1.5448 1.545 1.1108 1.1103 1.5391 1.1076 1.1068 1.5459 1.1102 1.1101 1.5224 1.11 1.1128 1.5439 1.1094 1.1093 1.5513 1.1065 1.1057 1.1065 1.5245 1.0994 1.1059 1.5344 1.1024 1.1051 1.5451 1.1054 1.106 1.1062 1.1059 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 2 2 7 8 8 8 26 26 27 9 9 9 12 12 29 1 1 3 1 1 1 14 14 31 13 13 13 15 15 33 14 14 14 35 35 36 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 11 11 26 27 28 27 28 28 12 29 30 29 30 30 3 11 11 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 116.6015 113.014 109.4617 109.5157 109.1735 109.2164 106.233 112.3378 109.7444 110.0289 109.1791 109.4765 105.8644 113.2959 109.3692 109.3279 109.2184 109.1837 106.2 114.439 111.8047 110.3672 107.7727 107.1404 104.7627 112.9882 109.1488 109.1466 109.5483 109.5418 106.2421 123.5993 120.0455 116.3549 110.9769 111.5394 110.9871 107.7899 107.5829 107.7933 111.1345 109.2128 108.7673 109.9201 107.4904 110.2962 123.893 110.5662 125.5378 110.8246 103.5727 108.7021 111.8155 111.2464 110.3867 111.0547 109.1213 109.0935 109.9161 110.1364 107.438 111.4315 111.3268 110.5904 107.9493 107.6945 107.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 6 6 6 24 24 24 25 25 25 2 2 2 7 7 7 9 9 29 29 30 30 1 1 1 31 31 31 32 32 32 13 13 13 33 33 33 34 34 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 11 14 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 11 2 11 2 11 26 27 28 26 27 28 26 27 28 12 29 30 12 29 30 1 3 1 3 1 3 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 1.774 -177.6284 85.8903 -154.054 -36.6626 -178.9857 -57.3281 58.7744 59.1068 -179.2356 -63.1332 -56.9842 64.6735 -179.2241 -179.8592 -57.7684 58.1249 -57.7899 64.3009 -179.8058 57.9715 -179.9377 -64.0444 -178.1073 59.0097 -57.1757 59.9131 -62.9699 -179.1553 -55.5548 -178.4378 65.3768 -179.8035 58.0515 -57.6684 58.0217 -64.1233 -179.8433 -57.7071 -179.8521 64.428 8.7017 -171.4817 133.7393 -46.4441 -113.9963 65.8203 59.8363 -179.9577 -59.7404 -178.2429 -58.0369 62.1803 -62.0769 58.1291 178.3464 -106.2182 15.217 135.6396 73.9582 -164.6065 -44.184 116.305 -63.0855 -4.7156 175.8939 -124.7836 55.8259 175.9066 -62.7752 54.3316 60.9014 -177.7803 -60.6736 -63.0317 58.2865 175.3932 -60.302 60.2724 179.9446 178.8471 -60.5785 59.0937 60.661 -178.7646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.414785 0.000000 2.263619 4.020669 0.000000 6.812932 4.324817 4.957213 0.000000 5.845956 2.806671 4.322374 1.533077 0.000000 8.221145 5.212639 6.404187 1.534464 2.531078 0.000000 4.407627 2.407338 2.945709 2.531950 1.531928 3.894631 0.000000 9.291996 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4.431938 3.279600 1.102405 2.197059 2.817327 9.118796 8.351317 7.269749 8.119924 10.312115 9.642260 5.980660 7.015620 11.404234 10.799609 12.135928 13.127891 12.679713 4.302304 5.051116 0.000000 2.128467 5.755944 2.457938 7.598169 6.740796 8.860903 5.584750 9.878252 5.053502 11.175865 4.056389 2.585274 1.105133 2.192000 2.827224 8.032623 7.113305 6.511338 7.483238 9.448297 8.681794 4.876620 6.130337 10.214622 9.507046 11.065807 11.932958 11.682657 4.381463 4.490438 1.812573 0.000000 2.759870 4.856974 2.869288 6.587886 5.647516 7.543131 4.990402 8.668359 4.510975 9.755220 4.267881 3.008449 2.165109 1.105411 2.184687 7.317196 6.162560 5.046881 6.389587 8.119645 7.099248 4.391069 5.898631 9.232849 8.347632 9.449604 10.592901 10.244088 4.652729 5.086213 3.097283 2.509393 0.000000 2.692223 4.994900 4.017589 7.747008 6.563101 8.658735 5.890758 9.932286 4.980636 10.959262 4.597237 3.595770 2.165174 1.105982 2.187938 8.451335 7.513425 5.946474 7.079977 9.063487 8.198914 5.551165 6.775163 10.488216 9.749072 10.636221 11.876444 11.320882 4.555319 5.560724 2.531631 3.094213 1.782659 0.000000 4.176258 7.399818 5.244384 9.682728 8.695421 10.653716 7.896660 11.765174 7.161453 12.831372 6.477814 5.163988 2.811149 2.204529 1.106178 10.361235 9.231345 8.110292 9.358886 11.209378 10.176605 7.307985 8.692338 12.327601 11.394615 12.470292 13.652645 13.332705 6.492685 7.229392 2.639275 3.209985 3.112839 2.553373 0.000000 4.216880 7.302242 4.419920 8.775136 8.019728 9.761090 7.242754 10.711656 6.837171 11.811929 6.243010 4.768235 2.809200 2.202992 1.105891 9.451018 8.161637 7.469015 8.841374 10.453648 9.306227 6.463420 8.020706 11.270729 10.213288 11.467585 12.544217 12.423877 6.557148 6.865304 3.186703 2.647408 2.547498 3.114177 1.789025 0.000000 4.680684 7.134604 5.215903 8.898970 8.018203 9.682200 7.494938 10.742328 6.963630 11.680577 6.646117 5.347534 3.500452 2.192392 1.104200 9.710458 8.405709 7.276652 8.736686 10.289874 9.071536 6.879857 8.422608 11.421806 10.336276 11.210375 12.487178 12.223799 6.838238 7.474264 3.828910 3.833005 2.526064 2.529704 1.784764 1.784418 0.000000 0.9108628 0.1681153 0.1535587 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 7553 LenP2D= 23739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.10D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.790161159575 -694.942768460539 -0.152607300964 -695.088519938437 -0.145751477897 -694.161825046345 0.926694892092 -695.141358937455 -0.979533891111 -695.231982235370 -0.090623297915 -695.236497059246 -0.004514823876 -695.236752875003 -0.000255815757 -695.236806158537 -0.000053283534 -695.236810486047 -0.000004327510 -695.236778752990 0.000031733057 -695.236778922515 -0.000000169525 -695.236778870910 0.000000051605 -695.236778967189 -0.000000096279 -695.236778972386 -0.000000005197 -695.236778972555 -0.000000000169 -695.236778972609 -0.000000000054 -695.236778972618 -0.000000000009 -695.236778973 18 6.924868911680e+02 -3.566641907143e+03 1.206517113139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51460492e-01 -1.91639778e-01 -8.68286043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 0.006952585 -0.015669731 0.011833902 -0.020281952 0.006891642 0.076567681 -0.026615752 0.046285354 -0.043527933 0.000099831 0.000102568 0.005342786 0.000745917 -0.000767882 0.000618252 0.000332956 0.000366662 -0.005617384 -0.009397076 0.011136969 -0.004287012 -0.000870478 0.000552059 0.000262258 0.023408743 -0.011346414 -0.069349774 -0.004749524 0.002176064 -0.003260498 0.001906746 -0.015558245 0.017209845 0.021913476 -0.036670669 0.028665104 0.004379071 -0.003647660 0.001799749 -0.004396766 0.004565006 0.003120037 0.003817066 0.006815764 -0.000575652 -0.000999896 -0.002096371 -0.000646365 0.000489914 0.001676838 0.000151652 0.000133848 -0.000537848 -0.001724465 -0.000559043 0.000093515 -0.000917221 -0.000683768 -0.001966757 -0.000258168 0.000778242 0.001814330 0.000050763 -0.000994757 -0.006080555 0.004519978 0.001943952 -0.001997541 0.000622779 0.000288343 -0.001517656 0.000001360 0.001217925 0.000751166 0.000362072 0.001593166 0.005072309 0.004229520 -0.004991654 0.002323223 -0.004574114 -0.002394331 -0.005499801 0.003236720 -0.004493364 0.004729775 -0.007923920 -0.001690628 0.003876040 -0.003126584 0.003298319 0.005919905 -0.003828663 0.001532823 0.002528049 -0.001950472 0.002387031 -0.002462068 -0.001729310 0.001456828 -0.002570412 -0.002005768 0.005034508 -0.004052070 0.000631745 -0.001398906 0.000360783 -0.005886752 0.000806607 0.004403657 0.001963850 0.076567681 0.013828774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.251056073675 -695.251105725072 -0.000049651397 -695.250912137902 0.000193587170 -695.250909997770 0.000002140132 -695.250912523239 -0.000002525469 -695.250912560792 -0.000000037553 -695.250912579259 -0.000000018468 -695.250912582970 -0.000000003711 -695.250912583221 -0.000000000251 -695.250912583298 -0.000000000077 -695.250912583281 0.000000000017 -695.250912583 11 6.917357655900e+02 -3.550440961096e+03 1.198858327532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813648 -18.769135 -18.764981 -10.040917 -10.000467 -9.958024 -9.925253 -9.904780 -9.904292 -9.894475 -9.889363 -9.887180 -9.885788 -9.883742 -9.876975 -1.015111 -0.961082 -0.938062 -0.736908 -0.727521 -0.711530 -0.692929 -0.651166 -0.632036 -0.586584 -0.554705 -0.529566 -0.510214 -0.508991 -0.479036 -0.461744 -0.437793 -0.431107 -0.423428 -0.410012 -0.400102 -0.395805 -0.390498 -0.376220 -0.370039 -0.364254 -0.359650 -0.350156 -0.338595 -0.336836 -0.329719 -0.324206 -0.317572 -0.307689 -0.305318 -0.299668 -0.294030 -0.281478 -0.279458 -0.271129 -0.269998 -0.261353 -0.237196 -0.207949 -0.077287 -0.048075 0.039980 0.077014 0.085530 0.092871 0.099267 0.103085 0.109121 0.112634 0.118874 0.127954 0.134779 0.142349 0.146848 0.147380 0.150576 0.158203 0.163366 0.165326 0.168008 0.170699 0.175874 0.181724 0.184795 0.189441 0.192428 0.198587 0.203165 0.208148 0.215347 0.217449 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0.00071 -0.00386 -0.00886 0.00128 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85924 0.95559 0.89216 1.02220 1.17910 1.20690 0.18838 0.40112 0.41130 1.13256 0.85912 0.98027 0.86331 1.27527 1.01844 1.06796 0.42593 0.35509 0.21208 1.13253 0.85916 0.97509 0.85574 1.24459 1.09049 1.04239 0.43060 0.35709 0.26205 1.17431 0.81422 0.72311 0.62129 0.87289 0.89754 0.88204 0.07938 0.14883 0.14629 1.17428 0.81425 0.72331 0.61906 0.86664 0.90056 0.89484 0.08968 0.16537 0.12619 1.17432 0.81424 0.72494 0.61245 0.87167 0.89658 0.88203 0.07873 0.15819 0.14014 1.17424 0.81414 0.72471 0.64468 0.87940 0.90417 0.90462 0.09929 0.18948 0.17669 1.17431 0.81428 0.72445 0.60713 0.86861 0.89666 0.88359 0.08506 0.14878 0.15281 1.17472 0.81382 0.79415 0.37667 0.86808 0.69757 0.85639 0.05653 0.13129 0.03312 1.17426 0.81436 0.72497 0.68434 0.89237 0.89774 0.90872 0.18564 0.19804 0.21535 1.17421 0.81408 0.72658 0.71542 0.89234 0.88492 0.93089 0.13367 0.15038 0.18289 1.17465 0.81397 0.80631 0.24914 0.80585 0.79942 0.82498 0.05522 0.11360 0.08658 1.17446 0.81414 0.75156 0.61672 0.83128 0.82198 0.91738 0.12714 0.06263 0.15776 1.17428 0.81431 0.72793 0.59915 0.90889 0.84128 0.91654 0.16304 0.04680 0.16696 1.17425 0.81440 0.72358 0.68943 0.89237 0.89956 0.91249 0.17631 0.19308 0.20404 0.51350 0.30286 0.51340 0.29529 0.51226 0.27782 0.51178 0.27092 0.51329 0.29697 0.51330 0.29675 0.50233 0.21428 0.50506 0.26581 0.51417 0.29183 0.51411 0.29084 0.51089 0.27881 0.51138 0.27350 0.51088 0.27887 0.50432 0.22154 0.50318 0.25685 0.51521 0.26343 0.50975 0.26193 0.51228 0.25478 0.51178 0.26887 0.51035 0.27942 0.50988 0.27361 0.51006 0.26223 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 O O O 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 -0.248420 -0.190039 -0.249732 -0.359900 -0.374173 -0.353280 -0.511427 -0.355689 0.197664 -0.695791 -0.605383 0.270272 -0.275054 -0.359167 -0.679507 0.183637 0.191312 0.209921 0.217301 0.189736 0.189953 0.283382 0.229136 0.194002 0.195047 0.210301 0.215115 0.210247 0.274136 0.239965 0.221360 0.228321 0.232947 0.219352 0.210231 0.216514 0.227711 0.00000 4.47175971e-01 -8.70583937e-02 -6.64843497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1366 -0.2213 -1.6899 2.0485 -79.6652 -86.5129 -105.4955 3.3596 -0.5122 2.8508 10.8926 4.0450 -14.9376 3.3596 -0.5122 2.8508 108.2789 116.8078 -48.3629 13.4330 47.4668 -15.7877 7.1326 64.2653 -12.6540 2.9862 -7658.4698 -1269.9135 -611.6997 381.0197 -7.9563 323.3590 151.0796 23.5741 174.5360 -1574.7891 -1420.4813 -339.5132 51.1238 12.4218 113.1541 0 -695.2509126 2.606E-9 6.256E-6 8.0984138,3.0073306,-11.1057444,2.4977661,-0.3808204,2.1195229 C01 [X(C12H22O3)] 0.447176 -0.0870584 -0.6648435 @ -0.000009402 -0.000007690 -0.000000388 -0.000002744 -0.000015270 -0.000016544 0.000002344 0.000006756 -0.000006021 -0.000006249 0.000003834 -0.000001000 -0.000002396 0.000003145 0.000005559 0.000001599 0.000003457 0.000002554 0.000012315 0.000003820 -0.000025993 -0.000000359 -0.000000942 -0.000001258 0.000003386 0.000006319 0.000033132 0.000000699 0.000000485 0.000001435 0.000002470 0.000010668 -0.000010169 -0.000000397 -0.000005831 0.000001149 0.000003859 -0.000019195 -0.000005809 -0.000001716 0.000013003 0.000000786 0.000000752 0.000004847 0.000005230 -0.000001226 0.000000221 0.000002700 0.000001319 0.000002199 0.000000060 -0.000001231 0.000001516 -0.000002083 0.000003875 -0.000002660 -0.000001367 0.000000878 0.000000810 0.000001214 0.000000626 -0.000000230 0.000002489 -0.000001999 0.000001425 0.000004395 -0.000010694 -0.000003848 0.000009885 0.000000821 0.000000662 0.000001610 -0.000000821 0.000002277 0.000001720 0.000001230 0.000001439 0.000004209 0.000001362 0.000001654 0.000003125 0.000000210 0.000001106 0.000001898 0.000000807 -0.000002632 0.000002991 0.000004379 -0.000001560 -0.000000421 -0.000007032 -0.000000288 -0.000003117 -0.000002866 0.000003255 -0.000000891 0.000002947 -0.000005313 -0.000003822 0.000000940 -0.000002658 -0.000001164 0.000000980 -0.000003898 -0.000000828 -0.000000484 -0.000001036 -0.000002331 0.000001817 0.000000155 -0.000002934 192.12659999999994 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000245606 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11392.inp" -scrdir="/scratch/" chk=000245606-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245606 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 16 16 16 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 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 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 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 (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| 0.000208 0.000061 0.067053 0.028415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.583181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.5959894687 194 448 194 59 59 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 37 37 37 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 0 192.12659999999994 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.971353 0.000000 2.335687 4.123677 0.000000 6.826429 4.409797 5.238598 0.000000 5.659557 2.882206 4.480949 1.544815 0.000000 8.079799 5.336754 6.597986 1.544992 2.576754 0.000000 4.471984 2.452111 3.247352 2.561780 1.539129 3.945991 0.000000 9.305742 6.804438 7.592007 2.581840 3.961657 1.545892 5.143571 0.000000 3.474855 1.256358 3.116740 3.939202 2.573967 5.150173 1.522361 6.489355 0.000000 10.574336 7.867693 8.961177 3.960366 5.153124 2.576384 6.485976 1.543930 7.726472 0.000000 2.397239 2.436519 2.474671 5.171093 3.982246 6.518128 2.611687 7.751612 1.551297 9.077806 0.000000 1.390470 3.394321 1.255193 5.597856 4.549971 6.938824 3.243650 8.094251 2.536920 9.428161 1.524486 0.000000 1.498915 5.229095 2.777917 7.649207 6.610627 8.846836 5.524845 9.991807 4.738616 11.230098 3.794941 2.459001 0.000000 2.497321 5.290687 3.365146 7.535586 6.499639 8.534588 5.720788 9.701817 5.014514 10.802290 4.509085 3.234235 1.534446 0.000000 3.866395 6.812955 4.530967 8.742694 7.831539 9.678243 7.110986 10.748599 6.521236 11.800849 5.987867 4.620212 2.538768 1.545093 0.000000 7.216739 4.793874 5.593723 1.110767 2.182583 2.179004 2.800332 2.808021 4.216558 4.248289 5.323866 5.919028 8.139921 8.210111 9.459282 0.000000 6.647791 4.879129 4.799907 1.110302 2.182935 2.179216 2.784217 2.809938 4.225028 4.247742 5.253679 5.392683 7.293389 7.160371 8.247694 1.776539 0.000000 5.498627 2.890753 4.465469 2.183853 1.107577 2.806055 2.171568 4.252458 2.824319 5.270461 4.230140 4.548022 6.298990 5.945307 7.214652 3.099472 2.547973 0.000000 6.154636 2.736682 5.287788 2.186964 1.106849 2.821481 2.174868 4.263033 2.795577 5.287566 4.297435 5.140200 7.242404 7.158095 8.556519 2.540915 3.101473 1.766941 0.000000 8.444672 5.266305 7.180269 2.181097 2.804660 1.110168 4.242088 2.179931 5.273236 2.804032 6.726739 7.350085 9.338263 9.053372 10.280385 2.536512 3.095868 3.122663 2.594233 0.000000 7.966015 5.346835 6.581849 2.180524 2.806789 1.110119 4.232634 2.179443 5.282025 2.800993 6.672955 6.934877 8.612422 8.116009 9.180253 3.095463 2.534525 2.579447 3.147439 1.775530 0.000000 4.160543 3.205789 2.455274 2.834016 2.206836 4.271953 1.109980 5.302541 2.140380 6.703542 2.743415 2.843985 4.989301 5.189149 6.467569 3.166137 2.599522 2.556770 3.112168 4.810106 4.458398 0.000000 5.023921 3.100119 3.756994 2.798555 2.190747 4.249697 1.112783 5.271266 2.134102 6.680932 2.880718 3.741435 6.159746 6.562562 7.952289 2.576962 3.102766 3.100061 2.557192 4.459099 4.782584 1.760631 0.000000 9.593175 7.055578 7.839798 2.809374 4.248286 2.178451 5.264011 1.109391 6.658195 2.181902 7.851552 8.317369 10.370147 10.232371 11.337318 2.578205 3.133783 4.784736 4.451313 2.532779 3.093371 5.485652 5.154878 0.000000 9.171835 7.114086 7.292336 2.806317 4.247715 2.178378 5.253426 1.109333 6.662613 2.181774 7.802460 7.949721 9.718955 9.411086 10.348207 3.126388 2.577192 4.448107 4.793431 3.093660 2.534249 5.176657 5.433659 1.774768 0.000000 10.523973 7.916410 8.981042 4.282437 5.311175 2.843570 6.700532 2.197980 7.854084 1.106469 9.226740 9.460365 11.080484 10.508884 11.427381 4.812333 4.468828 5.194568 5.509556 3.167505 2.615128 6.857001 7.065575 3.108268 2.547535 0.000000 11.444493 8.872470 9.711003 4.780080 6.093824 3.539922 7.340113 2.204463 8.652559 1.105656 9.946745 10.258426 12.059906 11.656975 12.603678 4.935940 4.936494 6.262288 6.276522 3.820132 3.818103 7.482558 7.455261 2.529755 2.530205 1.787259 0.000000 10.894839 7.862694 9.433407 4.284149 5.310998 2.842992 6.708460 2.198134 7.849696 1.106502 9.268066 9.772800 11.658816 11.254111 12.335007 4.473451 4.813303 5.486502 5.211945 2.617723 3.162114 7.094320 6.851926 2.548508 3.108294 1.785584 1.787325 0.000000 2.404439 2.558137 3.335787 6.055121 4.747373 7.320852 3.517385 8.627914 2.176639 9.895995 1.099423 2.162147 3.903327 4.672773 6.161511 6.205045 6.237935 4.931736 4.872721 7.414437 7.443949 3.793580 3.756761 8.730546 8.752797 10.026134 10.806621 10.006009 0.000000 3.142377 3.215499 2.763162 5.217397 4.251134 6.665416 2.753199 7.765476 2.175637 9.170635 1.105890 2.135518 4.450364 5.343458 6.747255 5.151259 5.279392 4.733071 4.569005 6.885203 6.982554 2.846876 2.595388 7.718785 7.802214 9.438498 9.967645 9.368912 1.809754 0.000000 2.058547 5.905871 3.765754 8.663468 7.564247 9.869394 6.440444 11.045940 5.511959 12.282928 4.431937 3.279601 1.102405 2.197059 2.817326 9.118796 8.351317 7.269748 8.119924 10.312114 9.642260 5.980659 7.015620 11.404234 10.799609 12.135928 13.127891 12.679713 4.302304 5.051116 0.000000 2.128466 5.755943 2.457938 7.598169 6.740796 8.860902 5.584750 9.878252 5.053501 11.175864 4.056388 2.585274 1.105133 2.192000 2.827224 8.032622 7.113304 6.511338 7.483237 9.448296 8.681793 4.876620 6.130336 10.214621 9.507046 11.065807 11.932957 11.682657 4.381463 4.490438 1.812573 0.000000 2.759870 4.856974 2.869289 6.587887 5.647516 7.543131 4.990402 8.668359 4.510975 9.755220 4.267881 3.008450 2.165109 1.105411 2.184687 7.317196 6.162560 5.046882 6.389587 8.119645 7.099247 4.391070 5.898631 9.232849 8.347632 9.449605 10.592900 10.244088 4.652729 5.086213 3.097283 2.509393 0.000000 2.692223 4.994900 4.017589 7.747008 6.563101 8.658734 5.890758 9.932286 4.980636 10.959261 4.597236 3.595770 2.165175 1.105983 2.187938 8.451335 7.513425 5.946474 7.079976 9.063486 8.198914 5.551164 6.775163 10.488216 9.749073 10.636221 11.876444 11.320882 4.555319 5.560723 2.531630 3.094213 1.782659 0.000000 4.176259 7.399818 5.244384 9.682728 8.695421 10.653716 7.896660 11.765174 7.161453 12.831372 6.477814 5.163988 2.811150 2.204529 1.106177 10.361235 9.231346 8.110292 9.358887 11.209378 10.176605 7.307986 8.692338 12.327601 11.394616 12.470292 13.652645 13.332706 6.492686 7.229392 2.639275 3.209986 3.112839 2.553373 0.000000 4.216880 7.302242 4.419921 8.775137 8.019728 9.761090 7.242755 10.711657 6.837171 11.811929 6.243010 4.768235 2.809201 2.202992 1.105891 9.451018 8.161638 7.469016 8.841374 10.453649 9.306227 6.463421 8.020706 11.270730 10.213289 11.467586 12.544217 12.423878 6.557148 6.865304 3.186703 2.647409 2.547499 3.114178 1.789025 0.000000 4.680683 7.134604 5.215904 8.898971 8.018203 9.682200 7.494939 10.742329 6.963630 11.680577 6.646117 5.347534 3.500453 2.192392 1.104200 9.710458 8.405709 7.276652 8.736686 10.289874 9.071536 6.879857 8.422607 11.421806 10.336276 11.210376 12.487178 12.223799 6.838238 7.474264 3.828909 3.833006 2.526063 2.529704 1.784764 1.784419 0.000000 C12H22O3 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 0 192.12659999999994 AuxInfo=1/0/N:10,15,8,14,6,4,5,7,13,11,9,12,2,3,1/CRV:11.3,12.3,13.1,14.1/rA:37OO1O1CCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s9;s1s3s11;s1;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9108630 0.1681153 0.1535587 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= 9045 NPrTT= 44932 LenC2= 7553 LenP2D= 23739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.10D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.804725106242 -694.946085609120 -0.141360502878 -695.049105440874 -0.103019831755 -694.343009490878 0.706095949997 -695.194489662894 -0.851480172016 -695.245363280067 -0.050873617173 -695.250321487820 -0.004958207753 -695.250543679639 -0.000222191819 -695.250568771252 -0.000025091613 -695.250571185377 -0.000002414125 -695.250870300831 -0.000299115454 -695.250870423117 -0.000000122286 -695.250870362343 0.000000060774 -695.250870479802 -0.000000117459 -695.250870484890 -0.000000005088 -695.250870485165 -0.000000000275 -695.250870485219 -0.000000000054 -695.250870485236 -0.000000000018 -695.250870485 18 6.917357855592e+02 -3.550440902448e+03 1.198858256935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616245. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.51D+02 3.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 5.19D+01 2.22D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 7.44D-02 2.83D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 2.12D-05 3.39D-04. 49 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 8.67D-10 2.40D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 4.22D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.182 3.403 127.904 0.625 -2.610 122.704 225.663 2.537 203.726 8.470 -21.758 236.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1717.800S Thu Feb 1 06:43:17 2018 -18.81366 -18.76914 -18.76497 -10.04092 -10.00046 -9.95802 -9.92525 -9.90478 -9.90429 -9.89447 -9.88937 -9.88719 -9.88579 -9.88375 -9.87698 -1.01512 -0.96108 -0.93807 -0.73691 -0.72752 -0.71153 -0.69293 -0.65117 -0.63204 -0.58658 -0.55470 -0.52957 -0.51022 -0.50899 -0.47903 -0.46174 -0.43779 -0.43111 -0.42343 -0.41001 -0.40010 -0.39581 -0.39050 -0.37622 -0.37004 -0.36425 -0.35965 -0.35016 -0.33859 -0.33683 -0.32972 -0.32421 -0.31757 -0.30769 -0.30532 -0.29967 -0.29403 -0.28148 -0.27946 -0.27113 -0.26999 -0.26136 -0.23720 -0.20794 -0.07729 -0.04808 0.03998 0.07701 0.08553 0.09287 0.09926 0.10308 0.10912 0.11264 0.11888 0.12795 0.13478 0.14235 0.14684 0.14738 0.15057 0.15820 0.16336 0.16533 0.16801 0.17070 0.17588 0.18172 0.18479 0.18944 0.19243 0.19859 0.20317 0.20814 0.21534 0.21745 0.22590 0.23357 0.23778 0.24694 0.25742 0.26218 0.26843 0.27105 0.27290 0.28051 0.28276 0.29695 0.30473 0.30980 0.31180 0.31669 0.33606 0.34175 0.34886 0.35441 0.36181 0.36416 0.37880 0.38854 0.39879 0.40035 0.41559 0.43182 0.43640 0.44800 0.46111 0.47422 0.48510 0.49485 0.49630 0.49957 0.51502 0.53200 0.54246 0.56434 0.57538 0.64683 0.68098 0.70550 0.71809 0.76852 0.77938 0.81995 0.82806 0.83928 0.85096 0.86131 0.87025 0.88186 0.91265 0.92262 0.92744 0.95441 0.96748 0.99405 0.99651 1.00053 1.00924 1.02649 1.04013 1.04213 1.07147 1.07884 1.08617 1.09015 1.10801 1.12613 1.13611 1.14869 1.15499 1.16862 1.18754 1.19619 1.20468 1.22616 1.26618 1.30976 1.37817 1.38911 1.51251 1.63224 1.68254 1.72305 22.36294 22.47640 22.48446 22.52340 22.57967 22.58180 22.61998 22.62530 22.64120 22.66013 22.68287 22.68825 41.49613 41.52064 41.53679 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 O O O 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 -0.248406 -0.190095 -0.249725 -0.359911 -0.374212 -0.353326 -0.511446 -0.355587 0.197886 -0.695834 -0.605452 0.270171 -0.274984 -0.359032 -0.679584 0.183642 0.191316 0.209924 0.217301 0.189742 0.189960 0.283369 0.229132 0.193980 0.195021 0.210316 0.215117 0.210255 0.274133 0.239971 0.221333 0.228310 0.232912 0.219308 0.210245 0.216529 0.227718 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 O O O C C C C C C C C C C C C -0.248406 -0.190095 -0.249725 0.015047 0.053013 0.026376 0.001055 0.033415 0.197886 -0.060146 -0.091348 0.270171 0.174659 0.093188 -0.025092 0.00000 4.56003469e-01 2.03627976e-01 -6.32686844e-01 1.73181993e+02 3.40266834e+00 1.27904072e+02 6.24799196e-01 -2.60980150e+00 1.22704104e+02 -16.4642 -5.6342 -0.0007 0.0001 0.0007 2.8832 11.9268 25.6225 31.2538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3906 25.1307 31.1730 46.1996 56.2280 65.7827 68.7900 81.2933 93.2836 112.1944 133.6167 160.9290 179.7532 218.3073 224.3271 238.8459 276.9753 287.3878 306.0055 348.5645 415.9352 447.8204 462.6450 494.1099 546.2470 643.1915 687.3931 720.5945 735.2856 759.1441 780.3511 810.1313 831.4129 877.2334 885.2213 890.5893 898.4768 925.4156 956.6390 977.9599 1012.0258 1033.4320 1046.3528 1067.6812 1070.8291 1082.7747 1099.3243 1116.4018 1123.2456 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