Gaussian 09 GINC-KIMIK2030 CBGUSER 000278656 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15392.inp" -scrdir="/scratch/" chk=000278656.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 000278656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 9 36 7 8 10 11 9 10 15 9 11 16 12 17 13 18 19 20 14 21 14 22 29 23 24 25 26 27 28 30 31 32 33 34 35 1.4103 1.3906 1.386 0.9848 1.407 1.407 1.4026 1.3999 1.4093 1.3989 1.4931 1.4145 1.3977 1.4894 1.4029 1.4897 1.4029 1.4897 1.0871 1.0875 1.3973 1.0881 1.3973 1.0881 1.0897 1.0995 1.0995 1.1001 1.1021 1.0956 1.1021 1.1027 1.0978 1.1 1.1027 1.1 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 1 1 7 1 1 10 9 9 10 9 9 11 3 3 12 3 3 13 2 2 5 4 4 5 4 4 6 7 7 14 8 8 14 12 12 13 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 30 30 31 8 8 8 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 36 7 8 8 10 11 11 10 15 15 11 16 16 12 17 17 13 18 18 5 6 6 5 19 19 6 20 20 14 21 21 14 22 22 13 29 29 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 117.4384 111.4115 118.4022 118.4007 122.9371 112.7376 124.5658 122.6966 118.3846 121.048 120.5674 118.493 119.6516 121.8554 117.6783 121.1229 121.1982 117.6782 121.1238 121.1974 123.2453 114.2876 122.467 119.0332 119.5572 121.4097 118.9256 120.656 120.4184 120.4232 119.6244 119.9524 120.4233 119.624 119.9526 120.8592 119.5703 119.5705 111.595 111.5961 112.0673 108.4746 106.4063 106.406 110.686 113.184 110.6914 108.0097 105.9465 108.0121 111.674 112.0792 111.0392 107.2027 106.973 107.6119 111.6746 111.04 112.0777 106.9736 107.2022 107.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 36 36 1 1 8 8 1 1 7 7 1 1 11 11 1 1 10 10 10 10 15 15 9 9 15 15 9 9 9 10 10 10 11 11 16 16 9 9 16 16 9 9 9 11 11 11 3 3 17 17 3 3 3 12 12 12 3 3 18 18 3 3 3 13 13 13 7 7 21 21 8 8 22 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 3 3 4 4 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 7 8 10 11 5 6 12 17 12 17 13 18 13 18 5 19 5 19 6 20 6 20 2 6 2 6 4 19 4 19 23 24 25 23 24 25 2 5 2 5 4 20 4 20 26 27 28 26 27 28 14 21 14 21 30 31 32 30 31 32 14 22 14 22 33 34 35 33 34 35 13 29 13 29 12 29 12 29 92.8325 -92.8497 179.9979 -0.0023 0.0047 179.9999 173.7495 -6.5285 -0.2939 179.428 -173.7495 6.5277 0.2941 -179.4287 -179.9993 0.0001 0.0008 -179.9997 -179.9995 -0.0001 0.0003 179.9998 179.9956 0.0008 -0.0049 -179.9997 -0.0014 179.9992 179.9991 -0.0003 -60.7891 60.7597 179.9855 119.2104 -119.2409 -0.015 -179.9949 0.0003 0.0115 -179.9933 -0.0009 179.9997 179.9926 -0.0068 58.8314 -179.754 -58.3323 -121.1619 0.2527 121.6743 0.1525 -179.817 -179.5692 0.4613 17.3324 137.6404 -101.971 -162.9554 -42.6474 77.7412 -0.1528 179.8168 179.5698 -0.4607 -17.2958 102.0094 -137.6025 162.9913 -77.7036 42.6845 -0.0247 -179.9752 179.9447 -0.0058 0.0248 179.9753 -179.9446 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9504 LenP2D= 30847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.82D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00858 0.00901 0.00906 0.01539 0.01559 0.01571 0.01583 0.01599 0.01820 0.01877 0.01926 0.01960 0.01997 0.02035 0.02048 0.02055 0.02063 0.02076 0.02088 0.02089 0.02091 0.02107 0.02123 0.02150 0.06689 0.07054 0.07224 0.07248 0.07269 0.07295 0.07335 0.07369 0.13825 0.15828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16039 0.16059 0.16108 0.16317 0.22057 0.22848 0.23452 0.23614 0.23873 0.24885 0.24943 0.24981 0.25000 0.25013 0.25053 0.25223 0.25708 0.26999 0.32457 0.33098 0.33292 0.33390 0.33453 0.33476 0.33478 0.33558 0.33686 0.33692 0.33700 0.33738 0.33844 0.33926 0.34056 0.34253 0.34878 0.35035 0.35060 0.35130 0.35468 0.40039 0.41135 0.41525 0.41658 0.42552 0.44605 0.44708 0.44921 0.45163 0.45570 0.45634 0.45936 0.46219 0.47483 0.50550 0.52754 RFO step: Lambda=-3.63694587D-08. 1 2 0.00064763 0.00000026 0.00000028 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.70060 2.68527 2.67729 1.86884 2.67997 2.68004 2.66501 2.66967 2.68768 2.66915 2.87079 2.67957 2.67432 2.86124 2.67822 2.86394 2.67822 2.86393 2.06813 2.06955 2.66995 2.07177 2.66994 2.07176 2.07053 2.09618 2.09619 2.08268 2.08922 2.08439 2.08926 2.08790 2.08453 2.09057 2.08792 2.09053 2.08453 2.07665 1.92951 2.06462 2.06497 2.15045 2.01860 2.15661 2.10797 2.06608 2.10121 2.11590 2.06477 2.09501 2.12341 2.05011 2.10468 2.12839 2.05013 2.10472 2.12833 2.12648 2.02608 2.13062 2.09857 2.07675 2.10787 2.09837 2.09886 2.08595 2.10927 2.07780 2.09611 2.10923 2.07781 2.09613 2.09717 2.09299 2.09301 1.95661 1.95671 1.93301 1.88148 1.86559 1.86559 1.93782 1.94047 1.93779 1.89613 1.85280 1.89604 1.93729 1.93747 1.94334 1.89669 1.85839 1.88796 1.93726 1.94324 1.93749 1.85846 1.89670 1.88799 1.61505 -1.60886 3.13855 -0.00348 0.00026 -3.14132 3.06118 -0.07547 0.00622 -3.13044 -3.06119 0.07522 -0.00624 3.13016 3.14131 -0.00025 0.00014 -3.14142 -3.14128 0.00017 -0.00015 3.14130 3.14154 -0.00007 -0.00017 3.14141 -0.00003 3.14153 -3.14151 0.00005 -1.05910 1.05992 -3.14115 2.08237 -2.08179 0.00032 -3.14154 0.00006 0.00003 -3.14155 0.00005 -3.14140 -3.14153 0.00021 1.02687 3.14008 -1.03003 -2.11473 -0.00153 2.11155 -0.00139 -3.13895 3.13519 -0.00236 0.94884 3.06036 -1.11828 -2.18759 -0.07607 2.02848 0.00143 3.13886 -3.13490 0.00253 -0.94791 1.11921 -3.05944 2.18826 -2.02780 0.07673 -0.00312 -3.13821 3.13440 -0.00069 0.00310 3.13819 -3.13428 0.00081 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00007 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 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0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00007 0.00008 -0.00087 -0.00097 -0.00103 -0.00094 -0.00104 -0.00109 0.00000 -0.00001 -0.00013 -0.00014 0.00085 0.00100 0.00094 0.00099 0.00113 0.00108 -0.00010 -0.00001 -0.00012 -0.00003 0.00010 0.00001 0.00010 0.00001 -0.00010 -0.00008 -0.00012 -0.00002 -0.00003 -0.00009 0.00001 0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00008 -0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00008 -0.00001 0.00006 -0.00004 -0.00002 0.00006 -0.00001 -0.00005 0.00005 -0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00004 -0.00009 0.00004 0.00003 -0.00011 0.00008 0.00005 0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 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0.00007 0.00005 0.00017 0.00013 0.00011 0.00008 -0.00002 -0.00015 -0.00025 -0.00090 -0.00099 -0.00102 -0.00066 -0.00075 -0.00078 -0.00008 0.00010 -0.00004 0.00015 0.00110 0.00123 0.00121 0.00105 0.00119 0.00116 -0.00025 -0.00010 -0.00014 0.00001 0.00024 0.00009 0.00006 -0.00009 2.70052 2.68521 2.67719 1.86883 2.67995 2.67996 2.66498 2.66971 2.68773 2.66911 2.87085 2.67952 2.67429 2.86135 2.67821 2.86405 2.67820 2.86405 2.06814 2.06955 2.66995 2.07177 2.66997 2.07177 2.07052 2.09617 2.09618 2.08268 2.08920 2.08439 2.08924 2.08786 2.08456 2.09051 2.08788 2.09050 2.08455 2.07673 1.92944 2.06469 2.06494 2.15040 2.01862 2.15664 2.10793 2.06613 2.10118 2.11587 2.06479 2.09499 2.12340 2.05016 2.10464 2.12837 2.05016 2.10466 2.12835 2.12651 2.02612 2.13055 2.09856 2.07683 2.10779 2.09840 2.09889 2.08590 2.10925 2.07776 2.09617 2.10925 2.07774 2.09619 2.09713 2.09301 2.09303 1.95658 1.95666 1.93297 1.88152 1.86564 1.86564 1.93777 1.94040 1.93775 1.89616 1.85290 1.89608 1.93720 1.93736 1.94327 1.89673 1.85857 1.88803 1.93714 1.94321 1.93738 1.85864 1.89675 1.88805 1.61545 -1.60862 3.13879 -0.00330 0.00035 -3.14124 3.06110 -0.07532 0.00631 -3.13012 -3.06111 0.07525 -0.00633 3.13003 3.14121 -0.00028 0.00010 -3.14139 -3.14127 0.00025 -0.00019 3.14132 3.14148 -0.00011 -0.00018 3.14141 0.00006 3.14154 -3.14147 0.00001 -1.05914 1.05989 -3.14119 2.08239 -2.08177 0.00033 -3.14157 0.00002 0.00006 -3.14154 0.00014 -3.14138 -3.14149 0.00017 1.02699 3.14015 -1.02998 -2.11457 -0.00140 2.11165 -0.00131 -3.13897 3.13504 -0.00262 0.94794 3.05937 -1.11930 -2.18825 -0.07682 2.02769 0.00136 3.13896 -3.13493 0.00267 -0.94681 1.12044 -3.05823 2.18932 -2.02662 0.07789 -0.00337 -3.13830 3.13425 -0.00069 0.00334 3.13828 -3.13422 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003460 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 9 36 7 8 10 11 9 10 15 9 11 16 12 17 13 18 19 20 14 21 14 22 29 23 24 25 26 27 28 30 31 32 33 34 35 1.4291 1.421 1.4168 0.9889 1.4182 1.4182 1.4103 1.4127 1.4223 1.4125 1.5192 1.418 1.4152 1.5141 1.4173 1.5155 1.4173 1.5155 1.0944 1.0952 1.4129 1.0963 1.4129 1.0963 1.0957 1.1092 1.1093 1.1021 1.1056 1.103 1.1056 1.1049 1.1031 1.1063 1.1049 1.1063 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 1 1 7 1 1 10 9 9 10 9 9 11 3 3 12 3 3 13 2 2 5 4 4 5 4 4 6 7 7 14 8 8 14 12 12 13 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 30 30 31 8 8 8 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 36 7 8 8 10 11 11 10 15 15 11 16 16 12 17 17 13 18 18 5 6 6 5 19 19 6 20 20 14 21 21 14 22 22 13 29 29 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 118.9835 110.5528 118.2941 118.3142 123.2117 115.6574 123.5646 120.778 118.3774 120.3903 121.2322 118.3024 120.0354 121.6622 117.4624 120.589 121.948 117.4636 120.5916 121.9441 121.8386 116.086 122.0754 120.2391 118.989 120.7719 120.2277 120.256 119.5164 120.8521 119.0493 120.0982 120.8501 119.0499 120.0996 120.1589 119.9195 119.9206 112.1055 112.1113 110.7534 107.8008 106.8906 106.8903 111.0289 111.1806 111.0274 108.64 106.1574 108.635 110.9986 111.0089 111.3452 108.6723 106.4777 108.172 110.9967 111.3394 111.0101 106.4818 108.6732 108.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 36 36 1 1 8 8 1 1 7 7 1 1 11 11 1 1 10 10 10 10 15 15 9 9 15 15 9 9 9 10 10 10 11 11 16 16 9 9 16 16 9 9 9 11 11 11 3 3 17 17 3 3 3 12 12 12 3 3 18 18 3 3 3 13 13 13 7 7 21 21 8 8 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 3 3 4 4 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 7 8 10 11 5 6 12 17 12 17 13 18 13 18 5 19 5 19 6 20 6 20 2 6 2 6 4 19 4 19 23 24 25 23 24 25 2 5 2 5 4 20 4 20 26 27 28 26 27 28 14 21 14 21 30 31 32 30 31 32 14 22 14 22 33 34 35 33 34 35 13 29 13 29 12 29 12 92.5355 -92.1811 179.8258 -0.1993 0.015 -179.9845 175.3928 -4.3244 0.3565 -179.3608 -175.393 4.3097 -0.3576 179.3452 179.9838 -0.0145 0.0081 -179.9902 -179.9823 0.0096 -0.0087 179.9832 179.9967 -0.0038 -0.0098 179.9896 -0.0019 179.9963 -179.9953 0.003 -60.6822 60.7292 -179.9748 119.311 -119.2776 0.0184 -179.9972 0.0033 0.0019 -179.9976 0.0029 -179.989 -179.9962 0.0119 58.8355 179.9133 -59.0164 -121.1654 -0.0876 120.9827 -0.0798 -179.8486 179.6333 -0.1354 54.3645 175.3459 -64.0726 -125.3398 -4.3585 116.2231 0.0821 179.8432 -179.6164 0.1448 -54.3111 64.1262 -175.293 125.3781 -116.1846 4.3962 -0.1787 -179.8061 179.5876 -0.0398 0.1775 179.805 -179.5811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520023 0.000000 1.410299 6.358443 0.000000 1.390557 4.132645 2.393726 0.000000 3.624513 2.459406 4.802856 2.414265 0.000000 3.717058 2.352567 4.232135 2.409523 2.475303 0.000000 2.419992 6.975658 1.407020 3.256682 5.566221 4.819009 0.000000 2.419972 6.975852 1.407017 3.256801 5.566319 4.819301 2.472287 0.000000 4.135071 1.385989 5.016996 2.749599 1.409281 1.414509 5.688210 5.688416 0.000000 2.325634 3.707273 3.625972 1.402584 1.398915 2.833882 4.458795 4.458836 2.411940 0.000000 2.470253 3.638426 2.836366 1.399881 2.838060 1.397661 3.491782 3.492064 2.416725 2.459306 0.000000 3.687406 8.097303 2.404539 4.524130 6.870206 5.833258 1.402944 2.824397 6.860539 5.797888 4.533373 0.000000 3.687395 8.097471 2.404538 4.524217 6.870287 5.833499 2.824394 1.402949 6.860711 5.797922 4.533590 2.430523 0.000000 4.170478 8.594581 2.764370 5.030523 7.427093 6.271225 2.430200 2.430202 7.368096 6.352759 4.964985 1.397256 1.397252 0.000000 4.835751 2.941626 6.125336 3.790667 1.493071 3.840505 6.886267 6.886309 2.527014 2.512097 4.331073 8.232782 8.232821 8.819076 0.000000 4.991760 2.721591 5.218464 3.792844 3.823951 1.489361 5.644834 5.645269 2.510682 4.322611 2.523672 6.424072 6.424452 6.773659 5.034762 0.000000 2.851664 6.777414 2.523072 3.423645 5.354695 4.877209 1.489745 3.832536 5.552348 4.350074 3.753603 2.520489 4.314072 3.801727 6.549292 5.757789 0.000000 2.851650 6.777852 2.523081 3.423905 5.354932 4.877828 3.832544 1.489744 5.552810 4.350188 3.754166 4.314075 2.520482 3.801720 6.549412 5.758685 5.043518 0.000000 2.499118 4.620968 3.908144 2.157162 2.173449 3.920373 4.743188 4.743130 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634047 0.000000 1.429095 6.490599 0.000000 1.420986 4.214489 2.455509 0.000000 3.707573 2.481124 4.900250 2.447484 0.000000 3.776987 2.405113 4.310119 2.451850 2.485023 0.000000 2.444353 7.107484 1.418179 3.320408 5.664041 4.896384 0.000000 2.444643 7.102659 1.418219 3.317824 5.659507 4.892909 2.495170 0.000000 4.217634 1.416762 5.113000 2.798838 1.422258 1.417966 5.782816 5.778377 0.000000 2.396545 3.749063 3.711839 1.410262 1.412454 2.846855 4.546068 4.542339 2.434624 0.000000 2.496950 3.700964 2.895451 1.412726 2.844505 1.415187 3.554144 3.551796 2.432329 2.454307 0.000000 3.725241 8.224094 2.423563 4.595983 6.970383 5.904317 1.417255 2.849470 6.950257 5.893071 4.597811 0.000000 3.725446 8.219996 2.423613 4.594159 6.966768 5.901485 2.849515 1.417255 6.946630 5.890255 4.596031 2.449130 0.000000 4.222885 8.724866 2.796199 5.114357 7.535644 6.345801 2.461423 2.461394 7.462262 6.459537 5.037659 1.412878 1.412873 0.000000 4.949733 2.940106 6.253370 3.848035 1.519159 3.869837 7.015514 7.010592 2.552792 2.555003 4.363552 8.366655 8.362607 8.962171 0.000000 5.054938 2.799069 5.288255 3.851008 3.862805 1.514104 5.710512 5.707492 2.540154 4.360738 2.558273 6.472350 6.469726 6.818782 5.089801 0.000000 2.868789 6.915381 2.548631 3.479128 5.446711 4.967686 1.515532 3.873523 5.653010 4.423413 3.822790 2.564871 4.364809 3.861377 6.667122 5.850366 0.000000 2.869317 6.905521 2.548693 3.474243 5.437257 4.960976 3.873531 1.515526 5.643984 4.415705 3.818585 4.364757 2.564817 3.861318 6.656690 5.844668 5.092792 0.000000 2.576331 4.657230 4.003306 2.163923 2.185060 3.940968 4.842626 4.839221 3.437615 1.094407 3.436282 6.217306 6.214714 6.798869 2.783279 5.454971 4.658332 4.651141 0.000000 2.760453 4.577335 2.577319 2.180431 3.939644 2.174687 3.068887 3.068523 3.427510 3.445416 1.095157 3.852858 3.852574 4.190072 5.458708 2.769929 3.618458 3.618092 4.335653 0.000000 4.610535 8.868762 3.419489 5.419535 7.702903 6.591411 2.172435 3.945789 7.644249 6.671839 5.365369 1.096332 3.442623 2.179851 9.077914 7.061997 2.770964 5.461057 6.990736 4.614799 0.000000 4.610810 8.862050 3.419540 5.416792 7.697103 6.586949 3.945832 2.172439 7.638421 6.667417 5.362693 3.442631 1.096330 2.179860 9.071289 7.057790 5.461107 2.770890 6.986620 4.614424 4.348378 0.000000 5.638003 2.948979 6.902832 4.503908 2.192384 4.240424 7.494771 7.782416 2.895062 3.294456 4.885697 8.850814 9.091218 9.566192 1.109249 5.307609 6.953550 7.571221 3.551846 5.960831 9.464089 9.860390 0.000000 5.637995 2.949546 6.901887 4.503894 2.192462 4.240835 7.786217 7.488273 2.895466 3.294333 4.885935 9.093700 8.844684 9.564212 1.109256 5.308156 7.580802 6.941332 3.551545 5.961153 9.865447 9.454953 1.792539 0.000000 4.900556 4.025471 6.294092 4.054984 2.170032 4.654088 7.077212 7.072667 3.465353 2.647989 4.873547 8.464367 8.460643 9.075072 1.102109 5.991585 6.698399 6.688683 2.416068 5.948300 9.183654 9.177546 1.776365 1.776366 0.000000 5.729241 2.761821 6.009876 4.495862 4.203634 2.171667 6.248104 6.588102 2.850976 4.861451 3.293074 7.024990 7.323530 7.523549 5.272513 1.105566 6.150790 6.836970 5.937151 3.546498 7.486362 7.978224 5.257359 5.550844 6.230088 0.000000 5.054093 3.890892 4.981539 4.070194 4.655378 2.171628 5.287834 5.286685 3.459281 4.881783 2.661308 5.840976 5.839945 6.097375 5.998537 1.103012 5.593627 5.591734 5.952381 2.411601 6.393777 6.392178 6.268667 6.269628 6.822499 1.794000 0.000000 5.728174 2.764206 6.007121 4.495090 4.204487 2.171664 6.588370 6.240945 2.852163 4.861479 3.292042 7.322320 7.017211 7.518653 5.273972 1.105587 6.841276 6.140830 5.937197 3.544883 7.978776 7.476224 5.552203 5.259426 6.231386 1.767731 1.793960 0.000000 5.318258 9.681484 3.891875 6.189757 8.596657 7.283622 3.450897 3.450883 8.458279 7.546234 6.026063 2.177389 2.177397 1.095678 10.037147 7.618783 4.740412 4.740364 7.894383 5.109823 2.509176 2.509211 10.628985 10.626749 10.167256 8.301973 6.805227 8.296584 0.000000 2.746822 7.087155 2.832034 3.509430 5.312444 5.347130 2.172014 4.189346 5.790217 4.180002 4.220251 3.320877 4.860513 4.520306 6.368783 6.427633 1.104868 5.235758 4.161322 4.250391 3.585384 5.934580 6.671288 7.329036 6.228250 6.732977 6.318932 7.375501 5.436616 0.000000 3.953784 7.773804 3.462345 4.556756 6.446353 5.842527 2.170790 4.663482 6.579089 5.485673 4.768188 2.667891 4.882537 4.076866 7.639264 6.569454 1.103085 5.998977 5.709407 4.445441 2.414165 5.959601 7.837435 8.581677 7.678707 6.767814 6.222359 7.604626 4.764430 1.793855 0.000000 2.939102 5.987480 2.901910 3.063898 4.745276 4.138831 2.177433 4.246960 4.806164 3.938729 3.189448 3.274441 4.875672 4.492328 5.984155 4.976145 1.106280 5.325548 4.364017 3.115988 3.501783 5.952558 6.172161 6.902540 6.154109 5.166434 4.813400 6.007810 5.390524 1.771433 1.789363 0.000000 2.746786 7.076755 2.831735 3.503845 5.301932 5.340186 4.189034 2.171992 5.780619 4.171040 4.215776 4.860324 3.321025 4.520322 6.357050 6.421818 5.235355 1.104879 4.152510 4.249561 5.934393 3.585686 7.318173 6.657906 6.217019 7.370477 6.316734 6.723660 5.436723 5.142623 6.190933 5.526100 0.000000 2.940198 5.975913 2.902240 3.058654 4.734493 4.130677 4.247207 2.177341 4.795469 3.930322 3.184489 4.875669 3.274087 4.492098 5.972599 4.969215 5.325875 1.106262 4.356697 3.115656 5.952561 3.501232 6.891349 6.159177 6.143710 6.001510 4.811051 5.155545 5.390216 5.527039 6.291764 5.328977 1.771475 0.000000 3.954239 7.762454 3.462381 4.551900 6.435841 5.835311 4.663461 2.170799 6.569042 5.477421 4.764022 4.882465 2.667851 4.076805 7.627198 6.563207 5.998943 1.103084 5.701478 4.445457 5.959523 2.414124 8.570615 7.822943 7.667372 7.599925 6.220671 6.756328 4.764388 6.191133 6.827439 6.291573 1.793873 1.789368 0.000000 6.068973 0.988949 7.071438 4.681539 2.530029 3.246211 7.726152 7.721064 1.992237 3.929053 4.419701 8.918346 8.914015 9.453845 2.430714 3.785509 7.449751 7.439218 4.671572 5.379565 9.571344 9.564206 2.294866 2.295592 3.527907 3.704019 4.873145 3.706517 10.444514 7.492480 8.328989 6.542751 7.481206 6.530614 8.316711 0.000000 0.7890705 0.2283151 0.2227944 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9455 LenP2D= 30617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.06D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.569032600760 -769.690118956976 -0.121086356216 -769.894794007685 -0.204675050708 -769.896848127125 -0.002054119441 -769.926613648780 -0.029765521654 -769.928050096063 -0.001436447284 -769.928103088656 -0.000052992593 -769.928118909890 -0.000015821233 -769.928338584250 -0.000219674360 -769.928338866695 -0.000000282445 -769.928339010990 -0.000000144295 -769.928339160926 -0.000000149936 -769.928339175460 -0.000000014534 -769.928339176645 -0.000000001186 -769.928339176736 -0.000000000091 -769.928339176711 0.000000000025 -769.928339177 16 7.668445013908e+02 -4.359209309390e+03 1.539455176548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.73097445e-01 -8.69531189e-02 7.78669214e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012745718 -0.006273813 0.000017869 0.020380160 0.007183270 -0.000048539 -0.005502253 -0.003465368 0.000021798 0.006979262 -0.010503786 0.000049635 -0.002160395 -0.002218408 0.000012471 0.002055964 -0.004185026 0.000037141 -0.000833765 -0.000539359 0.000999731 -0.000820646 -0.000551400 -0.001009233 -0.013719655 0.003795257 -0.000016077 0.001150390 0.006530739 -0.000028775 -0.004520530 -0.002012926 0.000008702 -0.002325295 0.001749872 -0.003670796 -0.002321872 0.001779095 0.003665764 -0.011371620 0.006516329 -0.000029241 0.007623048 -0.006324436 0.000025371 0.005659039 0.011138956 -0.000027267 0.009781679 -0.007562908 -0.009759853 0.009791089 -0.007473717 0.009832535 -0.001196104 -0.003961213 0.000018737 -0.003330299 0.002746104 -0.000002193 -0.002120535 0.000783042 -0.005182397 -0.002116986 0.000831358 0.005175609 0.005318162 0.000591050 -0.004145971 0.005325785 0.000632162 0.004140263 -0.001868645 -0.000749415 0.000004400 0.001947217 0.001563694 -0.001628440 -0.005452500 0.000068596 0.000007105 0.001937407 0.001552169 0.001561675 -0.004167489 0.001786176 -0.000008355 -0.000136086 0.000498094 0.000473778 -0.004063377 0.000016151 -0.002870089 0.001878061 0.003536658 -0.002621265 -0.000134036 0.000492439 -0.000475328 0.001872981 0.003562256 0.002589775 -0.004064543 0.000041029 0.002871828 0.003272105 -0.001572720 0.000009631 0.020380160 0.004826330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.936399787801 -769.936720577387 -0.000320789586 -769.936718827756 0.000001749632 -769.937006267760 -0.000287440005 -769.937006666539 -0.000000398779 -769.937006793336 -0.000000126797 -769.937006911902 -0.000000118566 -769.937006918534 -0.000000006632 -769.937006918860 -0.000000000326 -769.937006919006 -0.000000000146 -769.937006919024 -0.000000000018 -769.937006919 11 7.660000951090e+02 -4.326092390273e+03 1.523371433098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787085 -18.785718 -9.955934 -9.952642 -9.952280 -9.917344 -9.914892 -9.914868 -9.911568 -9.906663 -9.902615 -9.901125 -9.901088 -9.898066 -9.897578 -9.886643 -9.886638 -9.882622 -0.967591 -0.961420 -0.783040 -0.771121 -0.713313 -0.708864 -0.693498 -0.669151 -0.631474 -0.624696 -0.612393 -0.611137 -0.561431 -0.528609 -0.521325 -0.515984 -0.487222 -0.470562 -0.435464 -0.428789 -0.423381 -0.390842 -0.390005 -0.378563 -0.374154 -0.371001 -0.365565 -0.360926 -0.360223 -0.358552 -0.353821 -0.346489 -0.338691 -0.333746 -0.325893 -0.319317 -0.316829 -0.315291 -0.301493 -0.297663 -0.295513 -0.283238 -0.245685 -0.213578 -0.212502 -0.209111 -0.171520 -0.033808 -0.032789 -0.027750 -0.013144 0.030072 0.065161 0.090635 0.099266 0.100447 0.101814 0.108421 0.114592 0.117764 0.128131 0.136105 0.138656 0.144341 0.147850 0.156306 0.158414 0.162893 0.168730 0.170797 0.172764 0.177999 0.178308 0.184124 0.192862 0.193239 0.196229 0.205991 0.230551 0.231586 0.244326 0.246059 0.247832 0.251340 0.255406 0.255560 0.262648 0.271687 0.288156 0.299376 0.310678 0.314890 0.314972 0.330763 0.332104 0.340236 0.347260 0.355751 0.371806 0.373529 0.375707 0.380900 0.384826 0.389187 0.398481 0.399588 0.407494 0.411365 0.416577 0.419416 0.432269 0.438951 0.445835 0.446025 0.446385 0.459484 0.460206 0.472969 0.488349 0.493987 0.511699 0.536725 0.559053 0.559674 0.571795 0.576880 0.588377 0.590702 0.624305 0.632937 0.651105 0.664972 0.674683 0.689630 0.715955 0.723502 0.736569 0.748257 0.771957 0.784421 0.813153 0.854217 0.873791 0.889403 0.899506 0.910093 0.936865 0.942464 0.956769 0.970381 0.980036 0.986712 1.009100 1.026977 1.051304 1.058506 1.079619 1.085148 1.089285 1.095885 1.110033 1.127641 1.129201 1.142258 1.158266 1.165962 1.180457 1.195517 1.198299 1.207307 1.255985 1.280050 1.308048 1.325824 1.333594 1.363620 1.450971 1.465204 1.720950 1.834382 22.289672 22.321602 22.539190 22.554417 22.586174 22.593918 22.631087 22.634279 22.648795 22.653618 22.675417 22.679991 22.691559 22.726544 22.796275 22.807815 41.527133 41.599924 29.115713 29.117056 15.956645 15.955277 15.954823 15.955467 15.953965 15.956118 15.955208 15.956123 15.955764 15.954852 15.955409 15.953660 15.953547 15.955594 15.955979 15.956019 2.527048 2.567461 1.543771 1.583819 1.492845 1.505765 1.686814 1.642082 1.512967 1.513005 1.541591 1.511023 1.701210 1.517121 1.462118 1.671610 1.558711 1.391663 1.390331 1.273276 1.303119 0.952896 1.376661 1.374643 1.239891 1.219621 0.974284 1.219406 0.981041 1.232113 1.070163 1.530898 1.354549 1.364821 1.176496 1.678207 1.618036 1.454038 1.211353 1.473296 1.798677 1.711995 1.918939 1.179262 1.178797 1.422871 1.872522 1.511113 1.410415 1.453018 1.738508 1.465362 2.016828 1.555350 1.418693 1.174110 1.411862 1.208343 1.409460 1.201021 1.563456 1.185477 1.068679 1.210507 1.198736 1.167522 1.183860 1.663159 0.981624 1.202028 1.035408 1.197049 0.915822 1.578446 0.908400 1.505288 1.432777 1.594169 1.726549 1.337220 1.375786 1.128969 1.362300 1.349677 1.346962 1.150840 1.114456 1.356358 1.468842 1.525152 1.463555 1.284468 1.366718 2.191879 1.403985 1.836230 1.982474 1.920216 1.725785 2.553110 2.051938 1.819513 1.692695 1.811256 1.429497 1.748267 1.787861 2.032735 2.100597 1.952868 2.128424 1.757592 1.517613 2.323481 2.011603 2.226444 1.767064 2.292643 1.661294 2.175409 1.916207 2.187411 1.741067 2.153633 2.163705 1.775108 2.695030 2.241078 3.267245 3.444987 2.099232 2.391520 2.101567 2.146457 2.185622 2.826369 2.536564 2.322602 2.309920 2.232550 2.592606 2.613510 2.901861 2.861092 3.065293 3.003467 2.940354 3.080578 3.009305 2.847698 2.951703 2.952740 2.957101 2.681664 2.539758 2.811957 2.764446 2.619779 2.799948 2.643757 2.792032 2.761072 2.594500 2.829626 2.865804 2.753893 2.918999 2.866181 2.942653 2.751356 2.665029 2.654593 2.721043 2.666581 2.738243 2.859171 2.902517 2.947958 5.092542 5.500893 57.409482 57.408861 57.410268 57.408557 57.413894 57.411133 57.401356 57.394424 57.393890 57.393350 57.397444 57.394041 57.389191 57.395358 57.384566 57.385037 105.845616 105.839051 7.660000951090D+02 PT2834.300S 2018-03-25T06:42:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306120 -0.420603 -0.087209 0.421870 0.418528 0.422194 0.363192 0.363137 -0.080126 -0.647895 -0.584286 -0.390330 -0.390262 -0.231100 -0.876610 -0.807239 -0.829808 -0.829811 0.270626 0.280967 0.239948 0.239945 0.232660 0.232621 0.254728 0.239318 0.219251 0.239440 0.224032 0.261080 0.227963 0.237873 0.261096 0.237859 0.227973 0.365095 0.00000 -9.91734 -9.91489 -9.91487 -9.91157 -9.90666 -9.90261 -9.90112 -9.90109 -9.89807 -9.89758 -9.88664 -9.88664 -9.88262 -0.96759 -0.96142 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0.53672 0.55905 0.55967 0.57179 0.57688 0.58838 0.59070 0.62431 0.63294 0.65111 0.66497 0.67468 0.68963 0.71595 0.72350 0.73657 0.74826 0.77196 0.78442 0.81315 0.85422 0.87379 0.88940 0.89951 0.91009 0.93687 0.94246 0.95677 0.97038 0.98004 0.98671 1.00910 1.02698 1.05130 1.05851 1.07962 1.08515 1.08928 1.09589 1.11003 1.12764 1.12920 1.14226 1.15827 1.16596 1.18046 1.19552 1.19830 1.20731 1.25598 1.28005 1.30805 1.32582 1.33359 1.36362 1.45097 1.46520 1.72095 1.83438 22.28967 22.32160 22.53919 22.55442 22.58617 22.59392 22.63109 22.63428 22.64879 22.65362 22.67542 22.67999 22.69156 22.72654 22.79627 22.80781 41.52713 41.59992 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 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85944 0.93544 0.92019 0.95716 1.15818 1.33468 0.16741 0.38133 0.46680 1.13230 0.85945 0.94683 0.90033 0.97653 1.16076 1.31680 0.21174 0.38758 0.53777 1.17441 0.81378 0.76290 0.40004 0.77267 0.81087 0.95600 0.13267 0.15537 0.01520 1.17444 0.81400 0.77358 0.28961 0.78584 0.91837 0.83067 -0.09753 -0.08351 0.20244 1.17434 0.81404 0.74849 0.37017 0.90452 0.89263 0.80170 -0.10319 -0.24170 0.24327 1.17437 0.81396 0.75412 0.38436 0.90683 0.90328 0.77845 -0.20171 -0.13469 0.22162 1.17440 0.81393 0.75716 0.39027 0.88415 0.79752 0.89970 -0.07983 0.14251 -0.13116 1.17440 0.81393 0.75716 0.39020 0.88410 0.79755 0.89969 -0.07934 0.14194 -0.13093 1.17440 0.81384 0.76051 0.42277 0.78540 0.91190 0.84620 0.04820 0.08442 0.21162 1.17431 0.81404 0.74423 0.56963 0.90111 0.93475 0.80363 0.15769 0.24889 0.25902 1.17430 0.81400 0.74472 0.54731 0.93134 0.90418 0.80694 0.17135 0.19561 0.27721 1.17439 0.81407 0.75122 0.55443 0.87960 0.80161 0.93120 0.11761 0.22112 0.17415 1.17439 0.81407 0.75122 0.55442 0.87954 0.80167 0.93119 0.11733 0.22156 0.17400 1.17441 0.81415 0.75464 0.52247 0.89824 0.79706 0.91102 0.16277 0.22199 -0.02879 1.17419 0.81433 0.71912 0.74854 0.89660 0.91676 0.91927 0.20118 0.26412 0.21153 1.17419 0.81431 0.72356 0.72634 0.93944 0.86305 0.93053 0.22886 0.15342 0.23921 1.17418 0.81430 0.72209 0.73238 0.92673 0.93182 0.87655 0.22141 0.23483 0.17392 1.17418 0.81430 0.72208 0.73249 0.92662 0.93209 0.87644 0.22124 0.23514 0.17379 0.51280 0.22644 0.51211 0.21558 0.51620 0.24975 0.51620 0.24975 0.50715 0.26099 0.50715 0.26095 0.51009 0.23730 0.50670 0.25433 0.51203 0.27235 0.50670 0.25438 0.51601 0.26062 0.50617 0.24818 0.51169 0.26984 0.50744 0.24519 0.50617 0.24824 0.50744 0.24506 0.51169 0.26979 0.48532 0.14977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.312867 -0.430092 0.006111 0.392075 0.395721 0.399421 0.351348 0.351284 -0.059257 -0.607299 -0.566982 -0.419395 -0.419399 -0.227961 -0.865642 -0.792910 -0.808216 -0.808352 0.260761 0.272307 0.234046 0.234048 0.231856 0.231904 0.252614 0.238970 0.215616 0.238920 0.223372 0.245642 0.218474 0.247369 0.245585 0.247501 0.218520 0.364908 0.00000 4.37299493e-01 -1.46175474e-01 2.26852506e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1115 -0.3715 0.0058 1.1720 -91.3209 -107.7345 -102.7759 -11.3919 0.0730 0.0147 9.2895 -7.1240 -2.1655 -11.3919 0.0730 0.0147 55.0430 -13.0417 0.0989 4.1242 -18.1025 0.1256 -24.1596 -2.2639 0.0545 -0.1735 -4556.1873 -1054.2412 -929.5070 -288.9236 1.0785 -46.0076 -0.0083 -0.6202 0.5378 -1090.3599 -969.7344 -346.6354 0.5499 -0.1607 -9.7842 0 -769.9370069 8.107E-9 2.068E-5 6.9065303,-5.2965363,-1.609994,-8.4695693,0.0542537,0.0108986 C01 [X(C16H18O2)] 0.4372995 -0.1461755 0.0022685 @ -0.000003169 0.000042978 0.000008195 -0.000034858 -0.000013217 0.000002167 0.000030888 -0.000018523 0.000009135 -0.000020210 -0.000047675 0.000006810 -0.000050223 -0.000013864 -0.000003903 -0.000006532 -0.000053156 0.000003331 -0.000027265 0.000032043 0.000039653 -0.000025595 0.000012510 -0.000050085 0.000045972 0.000059145 -0.000000797 -0.000000563 0.000016197 0.000004042 0.000022953 0.000018306 -0.000006749 -0.000006510 -0.000016826 0.000001173 0.000003525 -0.000021228 -0.000002880 -0.000002667 0.000015882 -0.000005395 0.000027870 -0.000018443 -0.000000002 0.000018349 0.000054012 0.000001573 0.000055162 -0.000027114 -0.000041146 0.000063161 -0.000024694 0.000039800 0.000010395 -0.000005780 -0.000000455 0.000002118 0.000005394 0.000001675 0.000005634 -0.000001434 -0.000004705 0.000009302 -0.000000426 0.000005038 -0.000003944 0.000004631 -0.000001433 -0.000005789 0.000006618 -0.000000733 -0.000006413 0.000001082 -0.000000944 -0.000006057 -0.000008618 -0.000002553 -0.000005115 -0.000006227 -0.000000101 -0.000004649 -0.000008784 -0.000000953 0.000004380 -0.000002561 -0.000000091 -0.000012491 0.000005255 0.000009414 -0.000015433 0.000003631 0.000001759 -0.000015888 -0.000000536 0.000013243 -0.000010686 0.000006996 -0.000012161 -0.000011009 0.000003670 -0.000006863 -0.000014005 0.000002457 -0.000002658 -0.000010638 -0.000001701 -0.000002399 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278656 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16045.inp" -scrdir="/scratch/" chk=000278656-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 000278656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000141 0.000029 0.009774 0.003109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.957520e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.7838412922 216 504 216 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634047 0.000000 1.429096 6.490599 0.000000 1.420986 4.214488 2.455509 0.000000 3.707573 2.481124 4.900250 2.447484 0.000000 3.776987 2.405113 4.310119 2.451849 2.485023 0.000000 2.444353 7.107484 1.418179 3.320408 5.664041 4.896384 0.000000 2.444643 7.102659 1.418218 3.317824 5.659507 4.892909 2.495170 0.000000 4.217634 1.416762 5.113000 2.798838 1.422258 1.417966 5.782817 5.778378 0.000000 2.396546 3.749063 3.711839 1.410263 1.412455 2.846855 4.546068 4.542339 2.434624 0.000000 2.496950 3.700964 2.895452 1.412726 2.844505 1.415187 3.554144 3.551796 2.432330 2.454307 0.000000 3.725241 8.224094 2.423563 4.595983 6.970382 5.904316 1.417255 2.849470 6.950257 5.893071 4.597811 0.000000 3.725446 8.219996 2.423613 4.594160 6.966769 5.901485 2.849515 1.417255 6.946630 5.890256 4.596031 2.449130 0.000000 4.222884 8.724865 2.796198 5.114357 7.535644 6.345801 2.461423 2.461394 7.462262 6.459536 5.037658 1.412879 1.412873 0.000000 4.949733 2.940107 6.253371 3.848035 1.519159 3.869836 7.015514 7.010592 2.552791 2.555003 4.363552 8.366655 8.362607 8.962170 0.000000 5.054938 2.799069 5.288255 3.851007 3.862805 1.514105 5.710512 5.707491 2.540155 4.360739 2.558273 6.472350 6.469726 6.818781 5.089802 0.000000 2.868789 6.915381 2.548632 3.479128 5.446711 4.967686 1.515533 3.873523 5.653010 4.423413 3.822790 2.564871 4.364810 3.861378 6.667122 5.850366 0.000000 2.869317 6.905521 2.548692 3.474243 5.437257 4.960975 3.873531 1.515526 5.643984 4.415705 3.818584 4.364757 2.564817 3.861318 6.656690 5.844668 5.092792 0.000000 2.576331 4.657230 4.003306 2.163923 2.185060 3.940967 4.842627 4.839221 3.437615 1.094407 3.436282 6.217306 6.214714 6.798869 2.783280 5.454972 4.658332 4.651141 0.000000 2.760452 4.577334 2.577319 2.180430 3.939643 2.174686 3.068887 3.068522 3.427510 3.445416 1.095156 3.852858 3.852575 4.190071 5.458708 2.769929 3.618458 3.618092 4.335652 0.000000 4.610535 8.868762 3.419489 5.419535 7.702903 6.591411 2.172435 3.945789 7.644249 6.671839 5.365369 1.096332 3.442623 2.179850 9.077914 7.061997 2.770965 5.461057 6.990736 4.614798 0.000000 4.610810 8.862050 3.419539 5.416793 7.697104 6.586949 3.945832 2.172439 7.638422 6.667418 5.362693 3.442631 1.096330 2.179859 9.071290 7.057789 5.461108 2.770890 6.986620 4.614424 4.348377 0.000000 5.638004 2.948979 6.902833 4.503907 2.192384 4.240424 7.494772 7.782416 2.895062 3.294456 4.885697 8.850814 9.091218 9.566191 1.109249 5.307609 6.953550 7.571220 3.551847 5.960830 9.464089 9.860390 0.000000 5.637995 2.949546 6.901887 4.503893 2.192461 4.240835 7.786217 7.488273 2.895465 3.294333 4.885935 9.093699 8.844684 9.564211 1.109256 5.308156 7.580801 6.941332 3.551545 5.961152 9.865446 9.454953 1.792538 0.000000 4.900556 4.025471 6.294092 4.054983 2.170031 4.654087 7.077212 7.072667 3.465351 2.647989 4.873546 8.464367 8.460643 9.075071 1.102108 5.991585 6.698399 6.688682 2.416068 5.948299 9.183654 9.177546 1.776364 1.776366 0.000000 5.729241 2.761821 6.009876 4.495861 4.203634 2.171668 6.248104 6.588102 2.850976 4.861451 3.293074 7.024990 7.323530 7.523548 5.272513 1.105566 6.150790 6.836970 5.937151 3.546498 7.486362 7.978223 5.257358 5.550844 6.230087 0.000000 5.054093 3.890891 4.981539 4.070193 4.655378 2.171629 5.287835 5.286685 3.459281 4.881783 2.661307 5.840976 5.839945 6.097374 5.998537 1.103011 5.593627 5.591734 5.952381 2.411601 6.393777 6.392178 6.268667 6.269627 6.822498 1.794000 0.000000 5.728174 2.764206 6.007121 4.495089 4.204488 2.171664 6.588370 6.240945 2.852163 4.861480 3.292042 7.322320 7.017212 7.518653 5.273973 1.105587 6.841277 6.140830 5.937197 3.544883 7.978776 7.476224 5.552202 5.259426 6.231386 1.767731 1.793960 0.000000 5.318258 9.681484 3.891874 6.189757 8.596657 7.283622 3.450897 3.450882 8.458280 7.546234 6.026063 2.177390 2.177396 1.095678 10.037147 7.618783 4.740413 4.740363 7.894383 5.109823 2.509176 2.509210 10.628985 10.626749 10.167256 8.301972 6.805228 8.296584 0.000000 2.746822 7.087154 2.832034 3.509430 5.312443 5.347130 2.172014 4.189346 5.790217 4.180001 4.220251 3.320877 4.860513 4.520306 6.368783 6.427633 1.104867 5.235758 4.161321 4.250391 3.585384 5.934580 6.671288 7.329035 6.228250 6.732977 6.318932 7.375501 5.436616 0.000000 3.953785 7.773804 3.462345 4.556757 6.446353 5.842527 2.170791 4.663482 6.579090 5.485673 4.768188 2.667890 4.882538 4.076866 7.639265 6.569455 1.103085 5.998977 5.709408 4.445442 2.414166 5.959601 7.837435 8.581677 7.678707 6.767815 6.222360 7.604627 4.764430 1.793855 0.000000 2.939101 5.987479 2.901909 3.063897 4.745276 4.138830 2.177433 4.246959 4.806164 3.938729 3.189447 3.274440 4.875672 4.492328 5.984155 4.976145 1.106281 5.325548 4.364017 3.115987 3.501784 5.952557 6.172161 6.902540 6.154108 5.166433 4.813399 6.007809 5.390524 1.771434 1.789363 0.000000 2.746785 7.076754 2.831735 3.503845 5.301932 5.340186 4.189034 2.171993 5.780619 4.171039 4.215775 4.860324 3.321026 4.520322 6.357050 6.421818 5.235355 1.104880 4.152509 4.249561 5.934393 3.585687 7.318172 6.657905 6.217019 7.370476 6.316733 6.723659 5.436723 5.142622 6.190934 5.526099 0.000000 2.940199 5.975913 2.902240 3.058655 4.734494 4.130677 4.247207 2.177341 4.795469 3.930323 3.184490 4.875669 3.274087 4.492098 5.972600 4.969215 5.325876 1.106261 4.356697 3.115656 5.952561 3.501232 6.891349 6.159177 6.143710 6.001510 4.811051 5.155545 5.390216 5.527039 6.291765 5.328977 1.771475 0.000000 3.954239 7.762454 3.462380 4.551900 6.435842 5.835310 4.663461 2.170799 6.569042 5.477421 4.764022 4.882465 2.667850 4.076804 7.627198 6.563207 5.998943 1.103084 5.701478 4.445456 5.959522 2.414124 8.570615 7.822943 7.667372 7.599925 6.220671 6.756328 4.764387 6.191132 6.827439 6.291572 1.793874 1.789368 0.000000 6.068973 0.988949 7.071438 4.681539 2.530029 3.246211 7.726152 7.721064 1.992237 3.929054 4.419701 8.918346 8.914015 9.453845 2.430714 3.785509 7.449751 7.439218 4.671572 5.379565 9.571344 9.564206 2.294865 2.295592 3.527907 3.704018 4.873145 3.706517 10.444514 7.492480 8.328989 6.542751 7.481206 6.530614 8.316711 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,15,16,14,12,13,10,11,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s3;s3;s2s5s6;s4s5;s4s6;s7;s8;s12s13;s5;s6;s7;s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7890705 0.2283151 0.2227944 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= 10440 NPrTT= 53082 LenC2= 9455 LenP2D= 30617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.06D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.600126829676 -769.709175233970 -0.109048404293 -769.901082031363 -0.191906797393 -769.905265231119 -0.004183199756 -769.934903984693 -0.029638753574 -769.936642866432 -0.001738881739 -769.936720203877 -0.000077337445 -769.936737571079 -0.000017367203 -769.936999490744 -0.000261919665 -769.936999821191 -0.000000330447 -769.936999994960 -0.000000173769 -769.937000166656 -0.000000171696 -769.937000181883 -0.000000015227 -769.937000183034 -0.000000001151 -769.937000183136 -0.000000000102 -769.937000183168 -0.000000000033 -769.937000183 16 7.660001458769e+02 -4.326092411664e+03 1.523371424312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754402. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.99D+02 1.04D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.02D+02 1.82D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.96D-01 6.09D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.11D-04 1.40D-03. 70 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 9.75D-09 1.38D-05. 12 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 8.82D-13 8.97D-08. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 6.83D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.455 -20.304 155.660 0.067 0.016 147.643 401.384 -38.791 305.833 0.185 0.058 263.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2660S 2018-03-25T06:53:17.000+02:00 -18.78709 -18.78572 -9.95594 -9.95264 -9.95228 -9.91734 -9.91489 -9.91487 -9.91157 -9.90666 -9.90261 -9.90112 -9.90109 -9.89807 -9.89758 -9.88664 -9.88664 -9.88262 -0.96759 -0.96142 -0.78304 -0.77112 -0.71331 -0.70886 -0.69350 -0.66915 -0.63147 -0.62470 -0.61239 -0.61114 -0.56143 -0.52861 -0.52132 -0.51598 -0.48722 -0.47056 -0.43546 -0.42879 -0.42338 -0.39084 -0.39000 -0.37856 -0.37415 -0.37100 -0.36557 -0.36093 -0.36022 -0.35855 -0.35382 -0.34649 -0.33869 -0.33375 -0.32589 -0.31932 -0.31683 -0.31529 -0.30149 -0.29766 -0.29551 -0.28324 -0.24569 -0.21358 -0.21250 -0.20911 -0.17152 -0.03381 -0.03279 -0.02775 -0.01315 0.03007 0.06516 0.09064 0.09927 0.10045 0.10182 0.10842 0.11459 0.11776 0.12813 0.13611 0.13866 0.14434 0.14785 0.15631 0.15841 0.16289 0.16873 0.17080 0.17276 0.17800 0.17831 0.18412 0.19286 0.19324 0.19623 0.20599 0.23055 0.23158 0.24433 0.24606 0.24784 0.25134 0.25541 0.25556 0.26264 0.27168 0.28816 0.29938 0.31069 0.31489 0.31497 0.33076 0.33209 0.34023 0.34726 0.35575 0.37181 0.37353 0.37571 0.38090 0.38483 0.38920 0.39848 0.39959 0.40749 0.41138 0.41659 0.41941 0.43229 0.43895 0.44584 0.44602 0.44639 0.45949 0.46020 0.47297 0.48834 0.49399 0.51171 0.53672 0.55905 0.55968 0.57181 0.57688 0.58837 0.59070 0.62431 0.63293 0.65110 0.66497 0.67469 0.68962 0.71596 0.72350 0.73657 0.74826 0.77196 0.78441 0.81315 0.85422 0.87379 0.88940 0.89950 0.91009 0.93686 0.94246 0.95677 0.97038 0.98003 0.98671 1.00911 1.02698 1.05130 1.05851 1.07962 1.08515 1.08929 1.09589 1.11003 1.12764 1.12920 1.14226 1.15827 1.16597 1.18046 1.19553 1.19830 1.20730 1.25599 1.28005 1.30804 1.32582 1.33359 1.36362 1.45097 1.46521 1.72095 1.83438 22.28967 22.32160 22.53919 22.55442 22.58617 22.59392 22.63109 22.63428 22.64879 22.65362 22.67542 22.67999 22.69156 22.72654 22.79628 22.80781 41.52713 41.59992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.312859 -0.430083 0.006065 0.392045 0.395765 0.399389 0.351396 0.351333 -0.059304 -0.607308 -0.566917 -0.419420 -0.419432 -0.227966 -0.865640 -0.792915 -0.808223 -0.808360 0.260772 0.272283 0.234053 0.234057 0.231855 0.231902 0.252614 0.238975 0.215623 0.238925 0.223375 0.245643 0.218476 0.247368 0.245585 0.247499 0.218521 0.364907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.312859 -0.065175 0.006065 0.392045 0.395765 0.399389 0.351396 0.351333 -0.059304 -0.346536 -0.294634 -0.185367 -0.185375 -0.004590 -0.149269 -0.099392 -0.096736 -0.096755 0.00000 4.34209445e-01 -1.55058465e-01 1.53045071e-03 2.38454932e+02 -2.03038378e+01 1.55659596e+02 6.74134655e-02 1.63718424e-02 1.47643399e+02 -13.2350 -0.0001 0.0005 0.0006 7.5474 11.6239 16.1741 29.6173 58.6570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5650 29.3734 58.6539 92.9353 110.1969 110.5721 115.3513 123.7290 136.9625 161.5913 200.6210 222.4874 226.4449 257.6791 273.1780 285.4974 293.4428 299.8492 314.2849 362.4147 438.2852 468.7716 485.6175 504.1814 507.4281 513.2694 538.0004 542.2417 562.0879 583.1661 616.7547 669.1507 721.1314 734.4395 754.4851 779.3907 815.2614 868.0413 874.5141 896.2481 918.0123 941.6581 953.4183 972.1786 985.2068 1009.6565 1022.5954 1041.2470 1042.7536 1046.2972 1046.4202 1048.5730 1086.7477 1120.2224 1161.3585 1170.0109 1175.6705 1214.5324 1256.0708 1257.8037 1276.4837 1320.5846 1370.9250 1387.9860 1398.6714 1398.9692 1399.2605 1403.2272 1428.2633 1431.6396 1442.2603 1452.8734 1456.9536 1461.0008 1461.8449 1477.7719 1483.1267 1483.9792 1483.9891 1492.3699 1596.1326 1608.2254 1608.6621 1629.5479 2952.4307 2981.9207 2982.4214 2983.4916 3020.1614 3060.9184 3061.0601 3061.2481 3089.6938 3092.3379 3092.6109 3092.7807 3120.8866 3130.9445 3145.1159 3154.4487 3155.9163 3583.7489 4.2180 3.6592 4.5955 1.0298 1.2712 1.1042 2.6703 1.9517 1.2297 2.7871 3.7833 2.4448 2.8837 3.2026 2.7162 2.1495 1.8948 3.6936 3.6181 5.2685 5.5146 3.4935 5.0707 3.2510 4.5215 3.0903 5.6317 4.7439 3.9602 3.5277 4.1559 5.0376 3.8080 5.0269 4.8181 1.2324 5.3228 1.3333 1.4383 1.3097 2.5072 2.7859 3.5396 1.3358 1.6264 1.8576 1.5301 1.8073 1.5157 1.5148 1.5503 1.5174 1.8195 1.9648 2.2836 3.1996 1.1631 2.0586 1.4259 1.5778 3.1340 4.9622 6.5835 2.8466 1.2646 1.3661 1.2481 1.4401 2.4650 2.4723 2.0511 1.8045 1.0459 1.0484 1.0689 1.0439 1.2649 1.2754 1.2786 1.4902 5.5539 8.0953 6.5061 7.2618 1.0402 1.0372 1.0372 1.0365 1.0980 1.0963 1.0963 1.0968 1.0943 1.1002 1.1001 1.1002 1.0856 1.0920 1.0913 1.0923 1.0993 1.0654 0.0005 0.0019 0.0093 0.0052 0.0091 0.0080 0.0209 0.0176 0.0136 0.0429 0.0897 0.0713 0.0871 0.1253 0.1194 0.1032 0.0961 0.1957 0.2106 0.4077 0.6241 0.4523 0.7045 0.4869 0.6859 0.4797 0.9604 0.8218 0.7372 0.7069 0.9314 1.3290 1.1668 1.5976 1.6159 0.4411 2.0844 0.5919 0.6481 0.6198 1.2449 1.4555 1.8957 0.7439 0.9301 1.1157 0.9427 1.1545 0.9710 0.9771 1.0002 0.9830 1.2661 1.4527 1.8147 2.5806 0.9472 1.7892 1.3254 1.4707 3.0087 5.0987 7.2901 3.2311 1.4576 1.5752 1.4398 1.6708 2.9627 2.9855 2.5137 2.2442 1.3081 1.3186 1.3459 1.3432 1.6393 1.6548 1.6590 1.9555 8.3365 12.3360 9.9197 11.3614 5.3423 5.4337 5.4355 5.4359 5.9007 6.0516 6.0521 6.0557 6.1549 6.1984 6.1991 6.2006 6.2298 6.3072 6.3603 6.4039 6.4507 8.0620 0.1747 0.4539 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