Gaussian 09 GINC-KIMIK2069 CBGUSER 000195328 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.1782999999998 0 1 AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30713.inp" -scrdir="/scratch/" chk=000195328.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195328 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 18 18 19 19 20 21 21 16 31 17 32 20 33 22 34 23 35 23 8 9 14 10 11 12 15 18 19 13 24 13 25 23 16 26 17 27 17 20 28 21 29 22 22 30 1.3649 1.0013 1.3765 0.9903 1.3798 0.9885 1.3695 0.9995 1.379 0.9958 1.2113 1.4359 1.424 1.4317 1.4813 1.3795 1.4225 1.4363 1.4082 1.3999 1.4219 1.0951 1.3824 1.0946 1.478 1.3723 1.0926 1.3672 1.0876 1.4486 1.3906 1.0873 1.4 1.0904 1.4205 1.3961 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 20 22 23 8 8 9 7 7 10 7 7 12 8 8 18 8 8 13 9 9 13 11 11 12 7 7 16 9 9 17 1 1 14 2 2 15 10 10 20 10 10 21 3 3 18 19 19 22 4 4 20 5 5 6 1 2 3 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 31 32 33 34 35 9 14 14 10 11 11 12 15 15 18 19 19 13 24 24 13 25 25 12 23 23 16 26 26 17 27 27 14 17 17 15 16 16 20 28 28 21 29 29 18 22 22 22 30 30 20 21 21 6 13 13 111.2112 111.8829 111.533 110.7515 112.0388 118.8586 121.6353 119.5056 120.3611 120.3857 119.2532 119.7247 120.0244 120.2508 119.4086 120.0329 120.5555 120.2424 121.0411 118.7162 120.0913 119.6589 120.2498 120.6958 120.7473 118.5568 119.9079 120.0457 120.0449 119.1332 118.9794 121.8875 118.6752 121.1332 120.1915 125.7422 113.0217 121.2361 118.6099 120.176 121.2139 120.7814 119.8746 119.3438 124.5516 114.4291 121.0193 119.1717 121.3413 119.487 122.4629 117.6751 119.862 119.0631 111.8148 129.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 33 33 34 34 35 35 9 9 14 14 8 8 14 14 8 8 9 9 7 7 11 11 7 7 10 10 7 7 15 15 7 7 12 12 8 8 19 19 8 8 18 18 8 8 24 24 9 9 25 25 11 11 12 12 7 7 26 26 9 9 27 27 1 1 14 14 10 10 28 28 10 10 29 29 3 3 18 18 19 19 30 30 1 1 2 2 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 17 17 20 20 22 22 23 23 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 23 23 23 23 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 17 15 16 18 22 20 21 6 13 10 11 10 11 12 15 12 15 16 26 16 26 18 19 18 19 13 24 13 24 13 25 13 25 17 27 17 27 20 28 20 28 21 29 21 29 12 23 12 23 11 23 11 23 5 6 5 6 1 17 1 17 2 16 2 16 2 15 2 15 3 22 3 22 22 30 22 30 4 21 4 21 4 20 4 20 -179.2422 0.8415 0.6716 -179.2832 0.2608 -179.722 0.095 -179.8978 -0.0475 179.9522 179.4698 -0.4686 -0.7846 179.277 0.2541 -179.8459 -179.4971 0.4029 179.8394 -0.6106 -0.4166 179.1335 -74.4516 106.1698 105.4876 -73.891 0.3645 -179.8409 -179.5746 0.22 0.0611 179.9938 -179.8386 0.094 -0.1369 179.9123 179.7625 -0.1882 -179.307 0.5516 0.0682 179.9269 179.415 -0.7712 0.0437 179.8575 -0.041 179.8946 -179.8403 0.0952 -0.1735 179.8896 179.8943 -0.0426 0.5663 -179.434 -179.4968 0.5029 -179.7508 0.1663 0.6991 -179.3838 179.9304 -0.1183 -0.1204 179.8309 -0.0226 -179.9797 -179.9376 0.1053 179.9108 -0.1076 0.0536 -179.9647 -0.1159 179.8877 -179.9306 0.0729 0.0267 -179.9806 -179.9567 0.036 -179.9307 0.0763 0.0658 -179.9272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11200 LenP2D= 35933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.54D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.01055 0.01669 0.01681 0.01703 0.01733 0.01771 0.01783 0.01834 0.01875 0.01938 0.01959 0.01969 0.01990 0.02003 0.02014 0.02023 0.02025 0.02048 0.02068 0.02086 0.02094 0.02097 0.02112 0.02130 0.02131 0.02141 0.02155 0.02196 0.02253 0.02779 0.05754 0.14596 0.15926 0.15980 0.15995 0.15997 0.15999 0.16000 0.16003 0.16022 0.16056 0.16131 0.17517 0.22077 0.22858 0.23165 0.23545 0.23669 0.23971 0.24121 0.24563 0.24747 0.24930 0.24983 0.24996 0.24998 0.25018 0.25070 0.25315 0.25695 0.29434 0.33182 0.34248 0.34288 0.34482 0.34735 0.34782 0.34862 0.35117 0.35165 0.36086 0.38561 0.38617 0.39313 0.40400 0.40731 0.41461 0.42052 0.42894 0.44216 0.44897 0.45865 0.46278 0.47178 0.47588 0.47943 0.48313 0.48644 0.48810 0.49179 0.49455 0.49578 0.49738 0.49872 0.51299 0.51736 0.51927 0.91321 RFO step: Lambda=-2.11780349D-07. 1 2 0.00105792 0.00000043 0.00000049 0.00000040 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 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 2.63444 1.87880 2.66550 1.86476 2.67437 1.86469 2.63926 1.87794 2.65761 1.87949 2.37532 2.74402 2.75095 2.70792 2.82448 2.65036 2.69007 2.71577 2.69162 2.68448 2.70187 2.06561 2.65004 2.07069 2.80321 2.63096 2.06360 2.62106 2.07349 2.71857 2.65229 2.07309 2.66837 2.06901 2.68520 2.65866 2.06675 1.90235 1.96255 1.95629 1.89849 1.89271 2.07502 2.14132 2.06639 2.13674 2.07833 2.06810 2.09281 2.08751 2.10266 2.11741 2.09940 2.06514 2.12324 2.09134 2.06801 2.10111 2.10476 2.07729 2.09487 2.12743 2.06076 2.11032 2.10675 2.06568 2.09645 2.07504 2.11166 2.10223 2.08223 2.09870 2.20488 1.97199 2.10619 2.09587 2.09164 2.09497 2.11916 2.07991 2.08391 2.18436 1.98415 2.11464 2.09174 2.11870 2.07273 2.10124 2.10216 2.07978 2.11497 1.96701 2.20121 -3.12373 0.01050 0.00746 -3.11660 0.02861 -3.12133 -0.00034 3.13960 0.00231 -3.14066 3.08830 -0.04656 -0.08612 3.06220 0.03145 -3.13180 -3.07873 0.04120 3.13876 -0.03517 -0.03551 3.07374 -0.89642 2.29944 2.23848 -0.84885 0.02588 3.12987 -3.10925 -0.00526 0.00540 3.13888 -3.11434 0.01914 -0.01651 3.13455 3.10330 -0.02883 -3.09381 0.00746 -0.00545 3.09582 3.09773 -0.06534 0.00880 3.12891 0.01136 3.13575 -3.09312 0.03127 -0.02712 3.13103 3.12246 -0.00258 0.02084 -3.12221 -3.13763 0.00250 3.13911 0.00494 0.02911 -3.10506 -3.13762 -0.01480 -0.00570 3.11712 0.01200 -3.11316 -3.13693 0.02109 3.13153 -0.00114 0.03034 -3.10233 -0.00547 3.12972 -3.12554 0.00966 0.01092 -3.12904 -3.13864 0.00458 -3.14125 -0.00129 0.00657 -3.13665 0.00005 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00005 0.00002 0.00001 -0.00008 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00008 0.00006 -0.00013 0.00002 0.00012 -0.00002 -0.00003 0.00004 -0.00006 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00006 0.00004 0.00005 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00009 -0.00016 0.00002 -0.00005 0.00004 0.00003 -0.00001 0.00005 0.00004 -0.00005 0.00005 -0.00003 0.00001 0.00001 -0.00011 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00005 0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00007 -0.00001 0.00001 -0.00005 0.00003 -0.00008 0.00007 -0.00021 0.00003 0.00018 -0.00002 -0.00005 0.00007 -0.00008 0.00003 0.00007 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00010 0.00010 0.00000 -0.00006 0.00002 0.00004 -0.00008 -0.00003 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00007 0.00003 -0.00006 0.00004 -0.00009 0.00007 0.00001 -0.00006 -0.00003 -0.00004 -0.00011 -0.00067 -0.00047 -0.00026 -0.00010 0.00015 -0.00020 -0.00010 0.00019 0.00029 0.00058 0.00006 0.00010 -0.00031 -0.00028 -0.00016 -0.00006 0.00023 0.00033 0.00108 0.00041 0.00079 0.00012 -0.00035 -0.00009 -0.00007 0.00019 -0.00016 -0.00003 -0.00019 -0.00006 0.00015 0.00010 0.00019 0.00013 -0.00019 -0.00010 0.00046 0.00055 0.00010 0.00015 -0.00054 -0.00049 0.00026 0.00029 0.00000 0.00003 0.00000 -0.00002 -0.00013 -0.00015 0.00007 -0.00030 0.00010 -0.00027 -0.00003 -0.00006 -0.00012 -0.00015 -0.00005 0.00002 0.00000 0.00008 -0.00004 -0.00010 0.00000 -0.00007 0.00011 -0.00011 0.00002 -0.00019 0.00026 0.00017 0.00020 0.00011 -0.00022 -0.00038 -0.00003 -0.00019 -0.00005 0.00011 0.00004 0.00020 0.00009 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00006 -0.00004 0.00013 0.00005 -0.00006 0.00012 0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00009 -0.00009 0.00010 -0.00006 0.00001 0.00001 -0.00002 0.00016 -0.00002 -0.00002 0.00002 0.00005 0.00009 0.00004 0.00009 -0.00009 0.00001 0.00002 0.00002 0.00005 -0.00030 0.00015 0.00002 -0.00016 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00007 -0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00010 -0.00013 -0.00004 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00016 -0.00017 0.00001 0.00003 -0.00002 -0.00001 0.00012 0.00003 -0.00014 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-0.00005 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00006 0.00003 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00002 -0.00024 0.00007 0.00001 -0.00015 -0.00003 0.00001 -0.00010 0.00011 -0.00022 0.00003 0.00019 -0.00003 -0.00005 0.00008 -0.00008 0.00010 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00005 -0.00007 0.00000 0.00007 -0.00007 -0.00006 -0.00001 0.00007 -0.00001 0.00006 -0.00005 0.00006 -0.00007 0.00001 -0.00003 0.00001 0.00003 0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00005 -0.00001 0.00006 -0.00005 0.00004 0.00002 -0.00007 -0.00004 0.00004 0.00001 -0.00005 0.00002 0.00003 0.00005 0.00005 0.00022 0.00003 0.00129 0.00132 -0.00007 0.00018 0.00030 -0.00030 -0.00008 0.00041 0.00045 0.00094 -0.00011 -0.00005 -0.00061 -0.00056 -0.00003 -0.00002 0.00050 0.00051 0.00128 0.00038 0.00079 -0.00011 -0.00039 -0.00034 0.00008 0.00014 -0.00023 0.00004 -0.00028 -0.00001 0.00025 0.00011 0.00030 0.00017 -0.00027 -0.00012 0.00062 0.00077 0.00019 0.00040 -0.00068 -0.00047 0.00006 -0.00010 0.00000 -0.00015 0.00026 0.00041 -0.00001 0.00014 0.00049 -0.00015 0.00034 -0.00030 -0.00013 -0.00012 -0.00014 -0.00014 -0.00008 0.00013 0.00007 0.00028 -0.00002 -0.00020 -0.00002 -0.00020 -0.00014 -0.00018 -0.00029 -0.00033 0.00031 0.00016 0.00009 -0.00006 0.00001 -0.00024 0.00004 -0.00021 -0.00010 0.00014 0.00004 0.00029 2.63453 1.87881 2.66555 1.86475 2.67444 1.86469 2.63935 1.87793 2.65771 1.87953 2.37535 2.74399 2.75102 2.70787 2.82450 2.65038 2.69010 2.71574 2.69157 2.68453 2.70186 2.06560 2.65006 2.07069 2.80326 2.63096 2.06362 2.62108 2.07350 2.71863 2.65232 2.07313 2.66834 2.06901 2.68523 2.65866 2.06677 1.90211 1.96262 1.95630 1.89834 1.89267 2.07503 2.14122 2.06650 2.13652 2.07835 2.06829 2.09278 2.08746 2.10274 2.11733 2.09950 2.06516 2.12323 2.09132 2.06805 2.10113 2.10481 2.07722 2.09487 2.12750 2.06069 2.11025 2.10675 2.06574 2.09644 2.07510 2.11161 2.10229 2.08216 2.09871 2.20484 1.97200 2.10621 2.09591 2.09164 2.09494 2.11911 2.07992 2.08396 2.18436 1.98421 2.11458 2.09179 2.11872 2.07266 2.10120 2.10220 2.07979 2.11492 1.96703 2.20123 -3.12368 0.01055 0.00768 -3.11657 0.02989 -3.12001 -0.00041 3.13978 0.00261 -3.14096 3.08822 -0.04615 -0.08567 3.06315 0.03135 -3.13186 -3.07935 0.04064 3.13873 -0.03519 -0.03501 3.07426 -0.89514 2.29982 2.23927 -0.84896 0.02549 3.12954 -3.10917 -0.00512 0.00517 3.13892 -3.11462 0.01913 -0.01625 3.13466 3.10360 -0.02866 -3.09408 0.00734 -0.00483 3.09659 3.09792 -0.06494 0.00812 3.12845 0.01141 3.13565 -3.09312 0.03111 -0.02686 3.13144 3.12245 -0.00244 0.02133 -3.12236 -3.13730 0.00220 3.13898 0.00481 0.02897 -3.10519 -3.13770 -0.01467 -0.00563 3.11740 0.01199 -3.11336 -3.13695 0.02089 3.13138 -0.00132 0.03004 -3.10266 -0.00517 3.12988 -3.12545 0.00960 0.01093 -3.12928 -3.13860 0.00437 -3.14135 -0.00114 0.00661 -3.13636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000024 0.005922 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103304e-07 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 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 18 18 19 19 20 21 21 16 31 17 32 20 33 22 34 23 35 23 8 9 14 10 11 12 15 18 19 13 24 13 25 23 16 26 17 27 17 20 28 21 29 22 22 30 1.3941 0.9942 1.4105 0.9868 1.4152 0.9868 1.3966 0.9938 1.4063 0.9946 1.257 1.4521 1.4557 1.433 1.4946 1.4025 1.4235 1.4371 1.4243 1.4206 1.4298 1.0931 1.4023 1.0958 1.4834 1.3922 1.092 1.387 1.0972 1.4386 1.4035 1.097 1.412 1.0949 1.4209 1.4069 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 20 22 23 8 8 9 7 7 10 7 7 12 8 8 18 8 8 13 9 9 13 11 11 12 7 7 16 9 9 17 1 1 14 2 2 15 10 10 20 10 10 21 3 3 18 19 19 22 4 4 20 5 5 6 1 2 3 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 31 32 33 34 35 9 14 14 10 11 11 12 15 15 18 19 19 13 24 24 13 25 25 12 23 23 16 26 26 17 27 27 14 17 17 15 16 16 20 28 28 21 29 29 18 22 22 22 30 30 20 21 21 6 13 13 108.9966 112.4456 112.0872 108.7756 108.444 118.8901 122.6886 118.3955 122.4262 119.0793 118.4934 119.9093 119.6055 120.4734 121.3189 120.2865 118.3238 121.6525 119.8252 118.4883 120.3849 120.5936 119.0199 120.0271 121.8929 118.073 120.9123 120.7082 118.3545 120.1177 118.891 120.989 120.4489 119.3028 120.2469 126.33 112.9867 120.6757 120.0847 119.8421 120.0327 121.4191 119.1703 119.3993 125.1548 113.6836 121.1598 119.8481 121.3924 118.7585 120.3923 120.4451 119.1626 121.1788 112.7013 126.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 32 32 33 33 34 34 35 35 9 9 14 14 8 8 14 14 8 8 9 9 7 7 11 11 7 7 10 10 7 7 15 15 7 7 12 12 8 8 19 19 8 8 18 18 8 8 24 24 9 9 25 25 11 11 12 12 7 7 26 26 9 9 27 27 1 1 14 14 10 10 28 28 10 10 29 29 3 3 18 18 19 19 30 1 1 2 2 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 17 17 20 20 22 22 23 23 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 23 23 23 23 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 17 15 16 18 22 20 21 6 13 10 11 10 11 12 15 12 15 16 26 16 26 18 19 18 19 13 24 13 24 13 25 13 25 17 27 17 27 20 28 20 28 21 29 21 29 12 23 12 23 11 23 11 23 5 6 5 6 1 17 1 17 2 16 2 16 2 15 2 15 3 22 3 22 22 30 22 30 4 21 4 21 4 20 4 -178.9768 0.6019 0.4273 -178.5679 1.6391 -178.8389 -0.0196 179.8858 0.1325 -179.9464 176.9467 -2.6676 -4.9343 175.4514 1.802 -179.4392 -176.3984 2.3604 179.8379 -2.0153 -2.0343 176.1125 -51.3609 131.7483 128.2556 -48.6353 1.4827 179.3284 -178.1469 -0.3011 0.3092 179.8444 -178.4387 1.0965 -0.9459 179.5965 177.8059 -1.6517 -177.2623 0.4273 -0.3122 177.3774 177.4871 -3.7437 0.5044 179.2736 0.6508 179.6652 -177.2229 1.7915 -1.5539 179.3945 178.9037 -0.1479 1.1939 -178.8896 -179.7732 0.1433 179.8575 0.2829 1.668 -177.9066 -179.7726 -0.8481 -0.3265 178.5979 0.6876 -178.3712 -179.7329 1.2083 179.4232 -0.0653 1.7381 -177.7504 -0.3136 179.3197 -179.0801 0.5533 0.6258 -179.2809 -179.8309 0.2624 -179.9804 -0.0738 0.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1782999999998 AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694424 0.000000 6.578916 8.637431 0.000000 7.574582 9.786707 2.728101 0.000000 8.649753 8.498977 7.927538 8.398008 0.000000 8.515196 7.671196 9.287240 10.027496 2.234201 0.000000 3.668883 4.183484 5.599218 6.503386 4.988673 5.144208 0.000000 4.858155 5.619297 4.946187 5.647083 4.097444 4.850949 1.435852 0.000000 4.182679 3.723651 6.911029 7.897270 4.796356 4.336422 1.423959 2.462311 0.000000 5.112690 6.488180 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.94700 0.89200 1.17523 0.99310 1.30249 0.38247 0.21257 0.51397 1.13221 0.85956 0.93890 0.89376 1.01911 1.14230 1.32166 0.24049 0.38754 0.53101 1.13221 0.85956 0.93895 0.89316 1.17379 1.30498 1.00365 0.41868 0.51566 0.23107 1.13226 0.85948 0.94647 0.89358 1.02832 1.28993 1.15181 0.26687 0.49980 0.35545 1.13229 0.85946 0.94741 0.88158 1.20057 1.00124 1.26753 0.41558 0.22194 0.52059 1.13243 0.85924 0.97029 0.83843 1.10575 1.27739 1.03162 0.23251 0.41370 0.37059 1.17432 0.81370 0.75123 0.47202 0.91861 0.92330 0.77951 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AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673063 0.000000 6.345050 8.465305 0.000000 7.961690 10.098302 2.697584 0.000000 8.786912 8.617462 8.401907 8.453465 0.000000 8.548239 7.678789 9.653358 10.135950 2.321235 0.000000 3.734632 4.255457 5.578257 6.666259 5.070566 5.171221 0.000000 4.950135 5.707496 5.045290 5.743093 4.185104 4.913934 1.452075 0.000000 4.235840 3.785168 6.947411 8.076260 4.857814 4.315671 1.455741 2.504043 0.000000 5.276360 6.623632 3.782683 4.249417 5.052679 6.204873 2.582640 1.494649 3.894937 0.000000 6.175751 6.512005 6.067702 6.497690 2.782910 3.721304 2.460725 1.402512 2.838053 2.490200 0.000000 5.658264 4.977348 7.703250 8.603164 3.693231 2.892813 2.492430 2.867608 1.423524 4.360589 2.453052 0.000000 6.483063 6.218019 7.335655 7.919646 2.405928 2.445131 2.859196 2.473030 2.452026 3.823058 1.429770 1.402340 0.000000 2.418475 3.673721 5.179126 6.504301 6.477867 6.566931 1.432972 2.531695 2.481257 3.029807 3.789243 3.784420 4.289670 0.000000 3.714952 2.496284 7.758607 9.107383 6.148333 5.219080 2.500317 3.817823 1.437122 5.081635 4.275098 2.483290 3.765938 2.847663 0.000000 1.394088 2.375711 6.214369 7.726488 7.450916 7.155353 2.457960 3.799865 2.842131 4.421258 4.917334 4.264908 5.115815 1.392245 2.455469 0.000000 2.444623 1.410520 7.442886 8.954137 7.304087 6.566586 2.853099 4.304562 2.447344 5.283626 5.110239 3.746670 4.898659 2.454739 1.387006 1.438603 0.000000 5.051258 6.726107 2.502023 3.732500 6.185198 7.261929 3.194125 2.544785 4.567065 1.424342 3.645700 5.246605 4.884963 3.170227 5.551493 4.451164 5.499713 0.000000 6.341697 7.764689 4.212472 3.719759 5.139481 6.644924 3.734641 2.528556 4.950447 1.420565 3.053023 5.217538 4.441238 4.186693 6.186657 5.559800 6.431779 2.442693 0.000000 5.945441 7.907165 1.415217 2.444937 7.167340 8.480136 4.550511 3.826372 5.951436 2.450078 4.814053 6.610539 6.143063 4.363821 6.909065 5.580814 6.751151 1.403532 2.802138 0.000000 7.081059 8.815421 3.678160 2.433365 6.303891 7.973061 4.958828 3.833535 6.263576 2.470465 4.400796 6.601793 5.812639 5.160863 7.440135 6.508369 7.539214 2.832881 1.412043 2.438602 0.000000 6.912182 8.885510 2.374337 1.396635 7.234289 8.809460 5.296760 4.346534 6.693546 2.852811 5.136358 7.207746 6.550545 5.240566 7.759775 6.523890 7.684963 2.460254 2.439408 1.420949 1.406901 0.000000 7.933767 7.451372 8.506573 8.892277 1.406349 1.256966 4.342327 3.836442 3.793475 5.034810 2.546722 2.474854 1.483393 5.771945 4.956984 6.554864 6.204451 6.131697 5.420749 7.301019 6.730963 7.576218 0.000000 7.103716 7.589615 6.078551 6.167480 2.404134 4.007482 3.456724 2.164901 3.930397 2.684175 1.093075 3.430022 2.174844 4.688305 5.367507 5.902747 6.183665 3.851864 2.828987 4.795026 4.039870 4.888091 2.751352 0.000000 6.285014 5.138939 8.754342 9.695292 4.038105 2.558019 3.491522 3.963076 2.194282 5.455380 3.441150 1.095764 2.158273 4.671851 2.726156 4.916213 4.106817 6.318167 6.284239 7.690352 7.676094 8.300530 2.655249 4.323524 0.000000 2.628593 4.514514 4.319647 5.596865 6.950818 7.340418 2.200932 2.789520 3.481175 2.705926 4.176502 4.683082 4.959425 1.092012 3.938493 2.138911 3.435255 2.579049 3.752931 3.554067 4.489770 4.413804 6.429160 4.901765 5.641209 0.000000 4.608524 2.794456 8.798417 10.143076 6.356408 5.034311 3.489058 4.690646 2.189286 6.042842 4.903193 2.702499 4.100126 3.944815 1.097241 3.457841 2.166766 6.568243 7.106925 7.944194 8.406037 8.781370 5.042933 5.973158 2.482771 5.035494 0.000000 4.541826 6.110664 2.775393 4.614089 6.470561 7.266674 3.011778 2.766364 4.265760 2.187993 3.903904 5.069632 4.933354 2.852391 5.084230 3.957954 4.954125 1.097031 3.440717 2.171317 3.929363 3.451497 6.234542 4.301571 6.079688 2.434076 6.084933 0.000000 6.803915 7.975679 5.306739 4.600276 4.585890 6.137582 3.945132 2.729566 4.950891 2.175527 2.866466 5.008356 4.123728 4.600211 6.231013 5.918206 6.628681 3.435124 1.094872 3.896938 2.170359 3.427486 4.938418 2.544059 6.010064 4.343670 7.059756 4.347287 0.000000 7.996489 9.727773 4.531794 2.652157 6.696294 8.504658 5.876294 4.717715 7.124660 3.466308 5.113505 7.366468 6.488515 6.113670 8.322414 7.443359 8.455444 3.926429 2.190627 3.425127 1.093675 2.157796 7.267407 4.618425 8.412953 5.447552 9.260495 5.022871 2.519298 0.000000 0.994217 2.115977 7.282244 8.952531 9.379722 8.917469 4.415920 5.732990 4.642542 6.191072 6.874879 6.041351 7.016646 3.233069 3.823935 1.958133 2.442163 5.999230 7.271270 6.921454 8.055020 7.904752 8.422638 7.854654 6.522332 3.591930 4.540575 5.431463 7.679463 8.963313 0.000000 3.658972 0.986789 9.309953 10.927807 8.722697 7.533507 4.791585 6.226440 4.037978 7.280290 6.862595 5.031002 6.366511 4.442176 2.617075 3.243290 2.006535 7.473008 8.414021 8.710487 9.538287 9.677870 7.469286 7.954621 4.978271 5.363657 2.502232 6.850045 8.544776 10.438276 3.070531 0.000000 5.896381 7.955042 0.986751 3.682759 8.550171 9.608034 5.402683 5.072256 6.698044 4.014739 6.148170 7.530684 7.305368 4.915021 7.388819 5.815815 7.007812 2.605013 4.728323 2.006666 4.431797 3.234813 8.523577 6.290527 8.539234 4.138348 8.408765 2.463577 5.812757 5.367163 6.782806 8.792686 0.000000 7.918703 10.141493 2.150295 0.993761 9.042677 10.637853 6.938132 6.134159 8.359606 4.660753 6.982555 8.975706 8.380217 6.649855 9.309492 7.794044 9.062239 3.850762 4.396773 2.451968 3.246646 1.957444 9.411122 6.729534 10.064182 5.707294 10.360100 4.553061 5.365803 3.614280 8.893659 10.997854 3.109479 0.000000 9.711946 9.397983 9.326427 9.309739 0.994583 2.375425 6.015677 5.175975 5.688103 6.035169 3.773466 4.425287 3.256580 7.433523 6.907681 8.359738 8.124306 7.154766 6.062062 8.106529 7.176546 8.131193 1.962669 3.368017 4.575235 7.934799 6.999928 7.430816 5.460602 7.495835 10.270356 9.431549 9.480160 9.914849 0.000000 0.2703053 0.1830232 0.1141694 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= 242 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11150 LenP2D= 35619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.61024725734 -1104.74815827271 -0.137911015368 -1104.90200265234 -0.153844379637 -1103.91479645412 0.987206198223 -1104.89566212049 -0.980865666366 -1105.00620743736 -0.110545316873 -1105.00757770962 -0.001370272258 -1105.00789395579 -0.000316246174 -1105.00793887593 -0.000044920138 -1105.00795917103 -0.000020295101 -1105.00797626411 -0.000017093084 -1105.00798189979 -0.000005635672 -1105.00797959839 0.000002301401 -1105.00798220959 -0.000002611201 -1105.00798228493 -0.000000075348 -1105.00798228580 -0.000000000863 -1105.00798228580 -0.000000000005 -1105.00798228582 -0.000000000020 -1105.00798228588 -0.000000000053 -1105.00798229 19 1.100917016757e+03 -6.168368128821e+03 2.170847885261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82255112e-01 -9.68823936e-01 1.02351903e+00 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002959960 -0.029165829 0.001115761 -0.017548717 -0.019135478 0.001834326 0.013299957 -0.006827116 0.020958392 0.026226334 -0.006742890 0.009953711 0.028159470 0.015462338 -0.002775588 -0.071668518 0.010809875 0.004659303 0.012031217 -0.005326281 0.000849769 0.004745709 -0.006216183 -0.000232779 -0.019163487 0.003588973 0.001260148 -0.009381187 0.000774904 0.003095394 0.000002326 0.011490431 -0.001715997 -0.009442636 -0.010968249 0.001201886 0.000404853 0.012476963 -0.001036255 0.007293697 0.015142062 -0.001219348 0.004576366 0.014785373 -0.001081955 -0.012324749 0.008460826 0.000599222 0.019381257 -0.003068022 -0.001013387 -0.000134337 -0.000304495 -0.004337021 -0.000985730 0.003204409 -0.008674939 0.001517905 0.002997911 -0.014102215 -0.000418119 0.001082004 -0.003500478 -0.011326491 0.002110542 -0.001005752 0.045519076 -0.012712530 -0.002585301 -0.000719730 -0.002234937 0.000353408 -0.000537448 0.001835531 0.000001487 -0.000878266 -0.001300025 -0.000066889 -0.006383048 0.000653635 0.000366608 -0.003001647 -0.000620685 0.005632350 -0.002567846 0.000722848 -0.001627919 0.002512548 -0.000159518 -0.001369319 0.004594666 0.005991112 -0.000454225 0.002524161 -0.002993569 -0.000018995 0.002855947 -0.000410001 -0.000405409 -0.003268068 0.001741095 -0.005103012 -0.002935509 -0.005145024 0.000445019 0.071668518 0.011820783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.02211113345 -1105.02224777135 -0.000136637905 -1105.02224723160 0.000000539751 -1105.02235998483 -0.000112753224 -1105.02236249473 -0.000002509903 -1105.02235972130 0.000002773429 -1105.02236447212 -0.000004750819 -1105.02236457795 -0.000000105827 -1105.02236457942 -0.000000001470 -1105.02236457982 -0.000000000403 -1105.02236457983 -0.000000000010 -1105.02236457985 -0.000000000018 -1105.02236458 12 1.099923198881e+03 -6.125126323444e+03 2.149640856463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826555 -18.811990 -18.807064 -18.803181 -18.790366 -18.760635 -10.034136 -9.991147 -9.984730 -9.975889 -9.969955 -9.934415 -9.933120 -9.928415 -9.927816 -9.926475 -9.921309 -9.919010 -9.917882 -9.914428 -9.911433 -9.908643 -9.907636 -1.011240 -1.007707 -0.992327 -0.977653 -0.963757 -0.929865 -0.813374 -0.785492 -0.764297 -0.728082 -0.696594 -0.690113 -0.684463 -0.658296 -0.619736 -0.599776 -0.585906 -0.575165 -0.559221 -0.533632 -0.522724 -0.511425 -0.500727 -0.489346 -0.478310 -0.450216 -0.437930 -0.433897 -0.415669 -0.408277 -0.405753 -0.399713 -0.398974 -0.395716 -0.393655 -0.381973 -0.377019 -0.364984 -0.356644 -0.344643 -0.343854 -0.337544 -0.332294 -0.330247 -0.325106 -0.319940 -0.316419 -0.305733 -0.298382 -0.293821 -0.276228 -0.269537 -0.259073 -0.231283 -0.222135 -0.210688 -0.203772 -0.184332 -0.094373 -0.067068 -0.044524 -0.033352 -0.020840 -0.003956 0.002869 0.008771 0.042032 0.056038 0.062949 0.064341 0.086151 0.095778 0.098124 0.113780 0.125299 0.130866 0.136158 0.141437 0.151548 0.154978 0.155955 0.167229 0.174647 0.177132 0.178484 0.187062 0.195914 0.209648 0.219144 0.225035 0.230613 0.232455 0.241986 0.254295 0.263476 0.265206 0.271104 0.274970 0.293528 0.301489 0.304170 0.309871 0.313514 0.316837 0.324143 0.331370 0.336918 0.342773 0.354601 0.355326 0.358150 0.364620 0.370057 0.378055 0.379487 0.387257 0.390994 0.396836 0.398313 0.399741 0.403269 0.408089 0.411315 0.413198 0.419201 0.434751 0.441292 0.449292 0.457312 0.464104 0.466141 0.479636 0.484832 0.504769 0.514800 0.517534 0.523049 0.535679 0.547034 0.555360 0.556244 0.571040 0.580385 0.590437 0.604921 0.618557 0.627965 0.631877 0.638577 0.641946 0.648366 0.658326 0.668568 0.677570 0.687823 0.692244 0.708360 0.725146 0.738954 0.747519 0.766904 0.776117 0.786264 0.786603 0.798577 0.809177 0.830082 0.845210 0.853020 0.861692 0.869979 0.871795 0.880941 0.898233 0.934537 0.937813 0.940838 0.970780 0.974330 0.990090 1.014194 1.017601 1.037210 1.039997 1.075930 1.082290 1.092430 1.100163 1.114854 1.118698 1.136303 1.157762 1.164478 1.193786 1.222636 1.225004 1.319517 1.327779 1.345328 1.400243 1.420280 1.473927 1.585203 1.690086 1.695061 1.726699 1.743734 1.749236 22.222101 22.393625 22.437021 22.500820 22.555114 22.565513 22.581602 22.608540 22.628174 22.679771 22.690408 22.702321 22.706058 22.757394 22.767312 22.780622 22.800569 41.463344 41.484552 41.498116 41.515451 41.525534 41.548728 29.117220 29.117368 29.116243 29.116724 29.116914 29.117259 15.956469 15.955215 15.955178 15.955549 15.955636 15.953757 15.953191 15.953164 15.953232 15.953407 15.954018 15.952632 15.953479 15.952591 15.952768 15.954451 15.954795 2.504196 2.505562 2.503065 2.678517 2.677426 2.846695 1.514868 1.574014 1.623969 1.642816 1.764485 1.768042 1.709886 1.777155 1.721259 1.678977 1.629638 1.601235 1.814783 1.639928 1.667375 1.550725 1.816803 1.705156 1.604247 1.551796 1.573578 1.527386 1.475873 1.927110 1.712389 1.425548 1.603410 1.340304 1.478641 1.340085 1.604787 1.619139 1.969479 1.599961 1.836772 1.816791 2.084277 1.859424 1.774645 2.140735 1.962282 1.939099 1.786660 1.424333 1.879464 1.863976 1.466045 2.450881 1.438020 1.682802 1.667881 1.695938 1.776149 1.678717 1.510398 1.610424 1.811802 1.573219 1.808388 1.609777 1.579553 1.741924 1.782655 1.888284 1.624927 1.725740 1.802914 1.614493 1.864127 1.538550 1.592446 1.726423 1.888252 2.117863 1.715966 2.074615 1.622501 1.809673 2.172201 1.446296 1.665637 1.260954 1.456077 1.568428 1.388962 1.746659 1.377682 1.647236 1.480523 1.589599 1.471977 1.484793 1.597291 1.683161 1.529519 1.424445 1.469521 1.736784 1.823157 1.602883 1.474892 1.881418 1.567031 1.988946 1.923701 1.863885 2.495332 1.583692 1.719330 1.623165 2.291591 2.028441 1.780099 2.042802 1.899830 2.453638 2.039138 2.109809 1.668950 1.874930 2.011817 1.753606 2.169632 2.322776 1.847814 2.236528 2.117307 1.968700 2.101135 2.349602 2.139307 2.363875 2.223792 2.107670 2.565051 1.990965 2.465616 2.379114 2.505593 2.293934 2.818145 2.681079 2.640724 2.609249 3.095885 2.669299 2.614422 2.726428 2.611324 2.406605 2.346318 2.330767 2.469705 2.557008 2.288337 2.496355 2.531203 2.380434 2.604375 2.622023 2.536909 2.943045 2.952317 2.581040 2.941314 3.042366 2.640130 2.832653 2.748858 2.684488 2.722133 2.767534 2.891067 2.926784 2.917797 2.843500 2.898217 2.918703 3.017030 2.988983 2.753477 2.784416 2.754564 2.909513 2.970409 3.025709 3.033883 2.687040 3.011982 3.094122 2.850452 2.854118 2.812912 2.884713 2.881892 2.949133 4.831990 4.978413 5.006390 5.186432 5.093719 5.095963 57.410905 57.404461 57.408253 57.408321 57.408559 57.400898 57.406667 57.407882 57.402509 57.404570 57.397366 57.404339 57.403411 57.398001 57.392240 57.382900 57.379481 105.853467 105.846278 105.845878 105.844850 105.844955 105.841183 1.099923198881D+03 PT4339.700S Wed Nov 1 20:45:36 2017 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 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.410570 -0.466552 -0.471731 -0.423966 -0.448196 -0.231943 0.189814 0.264184 0.473404 0.332354 -0.531945 -0.641033 0.269368 -0.494844 -0.602724 0.128801 0.167014 -0.549778 -0.405084 0.185600 -0.322246 0.126830 0.082983 0.300102 0.276934 0.289314 0.245438 0.254954 0.250581 0.256460 0.388324 0.379690 0.373959 0.381647 0.382857 0.00000 -18.76063 -10.03414 -9.99115 -9.98473 -9.97589 -9.96996 -9.93441 -9.93312 -9.92842 -9.92782 -9.92647 -9.92131 -9.91901 -9.91788 -9.91443 -9.91143 -9.90864 -9.90764 -1.01124 -1.00771 -0.99233 -0.97765 -0.96376 -0.92986 -0.81337 -0.78549 -0.76430 -0.72808 -0.69659 -0.69011 -0.68446 -0.65830 -0.61974 -0.59978 -0.58591 -0.57517 -0.55922 -0.53363 -0.52272 -0.51143 -0.50073 -0.48935 -0.47831 -0.45022 -0.43793 -0.43390 -0.41567 -0.40828 -0.40575 -0.39971 -0.39897 -0.39572 -0.39365 -0.38197 -0.37702 -0.36498 -0.35664 -0.34464 -0.34385 -0.33754 -0.33229 -0.33025 -0.32511 -0.31994 -0.31642 -0.30573 -0.29838 -0.29382 -0.27623 -0.26954 -0.25907 -0.23128 -0.22213 -0.21069 -0.20377 -0.18433 -0.09437 -0.06707 -0.04452 -0.03335 -0.02084 -0.00396 0.00287 0.00877 0.04203 0.05604 0.06295 0.06434 0.08615 0.09578 0.09812 0.11378 0.12530 0.13087 0.13616 0.14144 0.15155 0.15498 0.15595 0.16723 0.17465 0.17713 0.17848 0.18706 0.19591 0.20965 0.21914 0.22503 0.23061 0.23245 0.24199 0.25430 0.26348 0.26521 0.27110 0.27497 0.29353 0.30149 0.30417 0.30987 0.31351 0.31684 0.32414 0.33137 0.33692 0.34277 0.35460 0.35533 0.35815 0.36462 0.37006 0.37805 0.37949 0.38726 0.39099 0.39684 0.39831 0.39974 0.40327 0.40809 0.41132 0.41320 0.41920 0.43475 0.44129 0.44929 0.45731 0.46410 0.46614 0.47964 0.48483 0.50477 0.51480 0.51753 0.52305 0.53568 0.54703 0.55536 0.55624 0.57104 0.58038 0.59044 0.60492 0.61856 0.62797 0.63188 0.63858 0.64195 0.64837 0.65833 0.66857 0.67757 0.68782 0.69224 0.70836 0.72515 0.73895 0.74752 0.76690 0.77612 0.78626 0.78660 0.79858 0.80918 0.83008 0.84521 0.85302 0.86169 0.86998 0.87180 0.88094 0.89823 0.93454 0.93781 0.94084 0.97078 0.97433 0.99009 1.01419 1.01760 1.03721 1.04000 1.07593 1.08229 1.09243 1.10016 1.11485 1.11870 1.13630 1.15776 1.16448 1.19379 1.22264 1.22500 1.31952 1.32778 1.34533 1.40024 1.42028 1.47393 1.58520 1.69009 1.69506 1.72670 1.74373 1.74924 22.22210 22.39362 22.43702 22.50082 22.55511 22.56551 22.58160 22.60854 22.62817 22.67977 22.69041 22.70232 22.70606 22.75739 22.76731 22.78062 22.80057 41.46334 41.48455 41.49812 41.51545 41.52553 41.54873 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 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2.5461 -1.0476 15.4114 4.9170 -9.2528 -125.5225 39.3435 12.3222 -22.9079 -142.0622 56.2696 23.6735 -2.9850 -1.2762 -10.6923 -6419.5056 -3454.9585 -434.7068 482.7478 137.3962 192.0543 186.3558 60.5202 256.3331 -1745.3792 -1127.9868 -746.3499 -5.8285 9.7637 -13.8795 0 -1105.0223646 5.082E-9 2.613E-5 -1.1140743,1.892951,-0.7788766,11.4579657,3.6556593,-6.8792286 C01 [X(C17H12O6)] -0.9864761 -1.1195494 0.9187263 @ 0.000031773 -0.000056820 -0.000001798 -0.000029051 0.000000819 0.000007693 0.000010055 0.000020402 0.000051191 0.000056363 -0.000010389 -0.000006354 0.000047956 0.000021995 -0.000029362 -0.000008839 0.000011710 -0.000027365 0.000027787 -0.000036673 -0.000038171 -0.000016301 -0.000010298 -0.000033264 -0.000034333 0.000003492 0.000025495 0.000012532 0.000008630 0.000079559 -0.000021866 0.000013304 0.000031377 -0.000010902 0.000005403 -0.000006794 0.000032266 -0.000005205 -0.000032577 0.000021304 0.000045890 0.000024962 0.000008875 0.000025132 -0.000006667 0.000009297 0.000052587 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AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000195328 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.inp" -scrdir="/scratch/" chk=000195328-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 000195328 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000147 0.000048 0.033805 0.008548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.853065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.5398987352 254 600 254 81 81 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 35 35 35 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 0 300.1782999999998 AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673063 0.000000 6.345050 8.465305 0.000000 7.961691 10.098302 2.697584 0.000000 8.786912 8.617462 8.401906 8.453465 0.000000 8.548239 7.678790 9.653358 10.135951 2.321235 0.000000 3.734631 4.255457 5.578257 6.666259 5.070566 5.171222 0.000000 4.950135 5.707497 5.045290 5.743093 4.185103 4.913934 1.452075 0.000000 4.235840 3.785169 6.947410 8.076260 4.857814 4.315671 1.455741 2.504042 0.000000 5.276360 6.623633 3.782682 4.249418 5.052678 6.204873 2.582641 1.494650 3.894937 0.000000 6.175751 6.512006 6.067702 6.497691 2.782910 3.721304 2.460726 1.402512 2.838052 2.490201 0.000000 5.658263 4.977348 7.703250 8.603165 3.693231 2.892813 2.492430 2.867608 1.423524 4.360590 2.453052 0.000000 6.483062 6.218019 7.335654 7.919646 2.405928 2.445132 2.859196 2.473029 2.452025 3.823058 1.429770 1.402341 0.000000 2.418474 3.673721 5.179126 6.504302 6.477867 6.566932 1.432971 2.531696 2.481257 3.029808 3.789243 3.784420 4.289669 0.000000 3.714952 2.496285 7.758606 9.107383 6.148333 5.219080 2.500316 3.817823 1.437123 5.081636 4.275098 2.483289 3.765938 2.847663 0.000000 1.394087 2.375712 6.214368 7.726489 7.450916 7.155354 2.457960 3.799865 2.842132 4.421259 4.917335 4.264908 5.115815 1.392245 2.455470 0.000000 2.444623 1.410521 7.442886 8.954138 7.304087 6.566586 2.853099 4.304563 2.447345 5.283627 5.110240 3.746670 4.898658 2.454739 1.387006 1.438603 0.000000 5.051258 6.726108 2.502023 3.732500 6.185198 7.261930 3.194125 2.544785 4.567064 1.424342 3.645700 5.246606 4.884963 3.170227 5.551494 4.451165 5.499714 0.000000 6.341697 7.764689 4.212473 3.719760 5.139480 6.644924 3.734641 2.528556 4.950446 1.420565 3.053023 5.217538 4.441237 4.186693 6.186656 5.559800 6.431779 2.442693 0.000000 5.945441 7.907165 1.415218 2.444938 7.167339 8.480136 4.550511 3.826372 5.951436 2.450077 4.814053 6.610539 6.143062 4.363821 6.909064 5.580813 6.751151 1.403531 2.802138 0.000000 7.081059 8.815421 3.678160 2.433365 6.303890 7.973061 4.958828 3.833535 6.263576 2.470464 4.400796 6.601793 5.812638 5.160864 7.440135 6.508369 7.539215 2.832880 1.412044 2.438602 0.000000 6.912183 8.885511 2.374337 1.396635 7.234288 8.809460 5.296761 4.346534 6.693546 2.852811 5.136358 7.207746 6.550545 5.240567 7.759775 6.523891 7.684963 2.460254 2.439408 1.420949 1.406901 0.000000 7.933766 7.451372 8.506572 8.892277 1.406349 1.256966 4.342327 3.836442 3.793474 5.034810 2.546721 2.474854 1.483393 5.771945 4.956984 6.554864 6.204451 6.131697 5.420749 7.301019 6.730963 7.576218 0.000000 7.103715 7.589615 6.078551 6.167481 2.404134 4.007482 3.456724 2.164900 3.930396 2.684175 1.093074 3.430022 2.174843 4.688305 5.367507 5.902747 6.183665 3.851864 2.828987 4.795025 4.039870 4.888091 2.751352 0.000000 6.285014 5.138940 8.754342 9.695292 4.038104 2.558019 3.491522 3.963076 2.194283 5.455380 3.441150 1.095765 2.158273 4.671852 2.726157 4.916214 4.106817 6.318167 6.284238 7.690351 7.676094 8.300531 2.655249 4.323524 0.000000 2.628593 4.514514 4.319647 5.596865 6.950817 7.340418 2.200931 2.789520 3.481175 2.705926 4.176502 4.683082 4.959425 1.092013 3.938493 2.138912 3.435255 2.579049 3.752931 3.554067 4.489770 4.413804 6.429160 4.901764 5.641209 0.000000 4.608524 2.794457 8.798417 10.143077 6.356408 5.034311 3.489058 4.690646 2.189287 6.042843 4.903193 2.702498 4.100126 3.944815 1.097242 3.457841 2.166766 6.568243 7.106924 7.944194 8.406037 8.781371 5.042932 5.973157 2.482772 5.035495 0.000000 4.541826 6.110665 2.775392 4.614089 6.470561 7.266675 3.011778 2.766364 4.265760 2.187993 3.903904 5.069633 4.933354 2.852391 5.084231 3.957955 4.954126 1.097031 3.440717 2.171316 3.929363 3.451497 6.234542 4.301570 6.079689 2.434076 6.084934 0.000000 6.803915 7.975680 5.306738 4.600276 4.585889 6.137582 3.945133 2.729566 4.950891 2.175527 2.866466 5.008356 4.123727 4.600212 6.231014 5.918207 6.628681 3.435123 1.094871 3.896937 2.170359 3.427486 4.938418 2.544059 6.010064 4.343670 7.059756 4.347286 0.000000 7.996488 9.727773 4.531794 2.652157 6.696293 8.504658 5.876294 4.717714 7.124659 3.466307 5.113505 7.366468 6.488514 6.113670 8.322414 7.443359 8.455443 3.926428 2.190627 3.425127 1.093675 2.157795 7.267407 4.618425 8.412952 5.447551 9.260495 5.022870 2.519297 0.000000 0.994217 2.115976 7.282243 8.952531 9.379722 8.917469 4.415919 5.732990 4.642542 6.191072 6.874879 6.041350 7.016646 3.233068 3.823935 1.958132 2.442162 5.999230 7.271270 6.921454 8.055020 7.904752 8.422637 7.854653 6.522332 3.591931 4.540575 5.431463 7.679463 8.963313 0.000000 3.658972 0.986790 9.309953 10.927807 8.722697 7.533508 4.791585 6.226440 4.037979 7.280291 6.862595 5.031002 6.366511 4.442176 2.617075 3.243291 2.006535 7.473009 8.414021 8.710487 9.538287 9.677871 7.469285 7.954621 4.978271 5.363658 2.502232 6.850046 8.544777 10.438276 3.070531 0.000000 5.896381 7.955042 0.986751 3.682759 8.550171 9.608034 5.402683 5.072256 6.698043 4.014738 6.148170 7.530683 7.305367 4.915020 7.388819 5.815814 7.007812 2.605013 4.728323 2.006666 4.431796 3.234813 8.523577 6.290527 8.539234 4.138347 8.408765 2.463577 5.812757 5.367163 6.782806 8.792686 0.000000 7.918703 10.141492 2.150294 0.993761 9.042676 10.637853 6.938131 6.134158 8.359605 4.660752 6.982555 8.975706 8.380217 6.649855 9.309492 7.794044 9.062239 3.850761 4.396773 2.451968 3.246646 1.957444 9.411122 6.729533 10.064182 5.707293 10.360100 4.553060 5.365803 3.614280 8.893658 10.997854 3.109478 0.000000 9.711946 9.397983 9.326427 9.309739 0.994584 2.375424 6.015677 5.175975 5.688103 6.035170 3.773465 4.425288 3.256580 7.433524 6.907681 8.359738 8.124306 7.154766 6.062062 8.106529 7.176546 8.131193 1.962669 3.368017 4.575234 7.934799 6.999928 7.430816 5.460602 7.495835 10.270356 9.431549 9.480160 9.914849 0.000000 C17H12O6 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 0 300.1782999999998 AuxInfo=1/0/N:19,21,12,11,18,15,14,10,9,13,8,7,22,20,17,16,23,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s8;s9;s11s12;s7;s9;s1s14;s2s15s16;s10;s10;s3s18;s19;s4s20s21;s5s6s13;s11;s12;s14;s15;s18;s19;s21;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703053 0.1830232 0.1141693 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= 13203 NPrTT= 69154 LenC2= 11150 LenP2D= 35619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.64427358342 -1104.77006689270 -0.125793309281 -1104.88351563443 -0.113448741727 -1103.95301682161 0.930498812821 -1104.92995723999 -0.976940418375 -1105.01662930703 -0.086672067047 -1105.02135495065 -0.004725643617 -1105.02231690227 -0.000961951620 -1105.02237768944 -0.000060787170 -1105.02241603899 -0.000038349556 -1105.02238396739 0.000032071607 -1105.02238255362 0.000001413768 -1105.02238449967 -0.000001946053 -1105.02238453203 -0.000000032354 -1105.02238459533 -0.000000063307 -1105.02238459865 -0.000000003316 -1105.02238459897 -0.000000000318 -1105.02238459900 -0.000000000030 -1105.02238459902 -0.000000000019 -1105.02238460 19 1.099922982084e+03 -6.125125803962e+03 2.149640538544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711385. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.02D+03 1.55D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.21D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.37D+00 1.14D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.40D-03 3.14D-03. 96 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.37D-07 5.22D-05. 19 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.15D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 6.20D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.777 0.746 292.041 -8.315 -12.374 107.940 590.677 -14.546 648.312 -25.091 -37.221 194.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3363.700S Wed Nov 1 20:59:49 2017 -18.82656 -18.81199 -18.80706 -18.80319 -18.79036 -18.76064 -10.03414 -9.99115 -9.98474 -9.97589 -9.96996 -9.93442 -9.93313 -9.92842 -9.92782 -9.92648 -9.92131 -9.91902 -9.91788 -9.91444 -9.91144 -9.90865 -9.90764 -1.01124 -1.00771 -0.99232 -0.97766 -0.96375 -0.92987 -0.81338 -0.78550 -0.76430 -0.72809 -0.69660 -0.69011 -0.68446 -0.65830 -0.61974 -0.59978 -0.58591 -0.57517 -0.55922 -0.53364 -0.52273 -0.51143 -0.50073 -0.48935 -0.47831 -0.45022 -0.43793 -0.43390 -0.41567 -0.40828 -0.40576 -0.39971 -0.39898 -0.39571 -0.39366 -0.38197 -0.37702 -0.36498 -0.35665 -0.34464 -0.34386 -0.33755 -0.33229 -0.33025 -0.32511 -0.31994 -0.31642 -0.30573 -0.29838 -0.29382 -0.27623 -0.26954 -0.25908 -0.23128 -0.22213 -0.21069 -0.20377 -0.18433 -0.09438 -0.06707 -0.04453 -0.03335 -0.02084 -0.00396 0.00287 0.00877 0.04203 0.05604 0.06295 0.06434 0.08615 0.09577 0.09812 0.11378 0.12530 0.13086 0.13615 0.14143 0.15154 0.15497 0.15595 0.16723 0.17464 0.17714 0.17847 0.18704 0.19591 0.20966 0.21912 0.22498 0.23057 0.23244 0.24196 0.25428 0.26348 0.26520 0.27109 0.27499 0.29352 0.30146 0.30416 0.30986 0.31347 0.31682 0.32412 0.33135 0.33690 0.34275 0.35457 0.35533 0.35812 0.36463 0.37006 0.37805 0.37948 0.38722 0.39099 0.39684 0.39829 0.39973 0.40326 0.40809 0.41129 0.41318 0.41923 0.43479 0.44127 0.44930 0.45730 0.46408 0.46613 0.47963 0.48484 0.50476 0.51479 0.51752 0.52302 0.53565 0.54700 0.55534 0.55624 0.57102 0.58039 0.59046 0.60492 0.61853 0.62797 0.63188 0.63856 0.64196 0.64839 0.65833 0.66857 0.67756 0.68779 0.69224 0.70834 0.72513 0.73895 0.74751 0.76688 0.77611 0.78627 0.78662 0.79858 0.80917 0.83009 0.84520 0.85303 0.86169 0.86998 0.87179 0.88091 0.89823 0.93453 0.93781 0.94083 0.97076 0.97432 0.99010 1.01419 1.01761 1.03721 1.04000 1.07592 1.08232 1.09241 1.10016 1.11482 1.11868 1.13631 1.15774 1.16449 1.19379 1.22263 1.22495 1.31949 1.32779 1.34531 1.40021 1.42028 1.47393 1.58521 1.69008 1.69506 1.72672 1.74373 1.74924 22.22210 22.39362 22.43701 22.50082 22.55512 22.56551 22.58160 22.60853 22.62817 22.67977 22.69041 22.70231 22.70605 22.75739 22.76730 22.78062 22.80056 41.46334 41.48455 41.49812 41.51545 41.52554 41.54873 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 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.420909 -0.483003 -0.489585 -0.428583 -0.440727 -0.257902 0.202725 0.282985 0.480508 0.363848 -0.539207 -0.624480 0.272167 -0.515998 -0.585605 0.137807 0.153191 -0.540863 -0.413901 0.170567 -0.327174 0.133465 0.079641 0.295449 0.281381 0.295051 0.242498 0.258952 0.251628 0.252738 0.389483 0.380496 0.374879 0.384913 0.383567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.031427 -0.102507 -0.114706 -0.043671 -0.057160 -0.257902 0.202725 0.282985 0.480508 0.363848 -0.243757 -0.343099 0.272167 -0.220947 -0.343108 0.137807 0.153191 -0.281912 -0.162273 0.170567 -0.074436 0.133465 0.079641 0.00000 -9.24597286e-01 -1.29821777e+00 7.28402554e-01 3.00777182e+02 7.45590367e-01 2.92040933e+02 -8.31513155e+00 -1.23738814e+01 1.07939927e+02 -3.8370 -0.0009 -0.0008 -0.0006 3.9404 6.0695 39.0943 45.8607 50.0771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0845 45.8603 50.0759 62.4122 71.2080 122.9949 128.1260 157.5053 183.2969 232.6356 236.9388 244.7993 270.7347 280.8817 282.4494 293.6614 298.3328 308.6690 315.5450 352.5879 391.5620 421.7393 427.4870 445.4035 459.4986 492.3200 494.0630 504.6418 527.8650 533.0506 555.1786 577.4563 589.7180 606.7670 614.9112 632.7840 645.3846 684.1818 696.6997 719.5348 735.7636 748.7961 757.1673 781.4106 798.6233 822.3401 838.7437 840.6305 852.1059 904.0674 921.0780 927.8087 942.1626 945.1793 969.8832 1046.1773 1067.0344 1077.2216 1113.7865 1133.0345 1136.2035 1166.0547 1175.2411 1191.6580 1210.4399 1223.5622 1251.1721 1260.7254 1275.5694 1293.3245 1324.8005 1350.3455 1352.0975 1388.5317 1405.7680 1411.5829 1438.1215 1446.1704 1495.2081 1518.2469 1526.5770 1594.7200 1603.9461 1612.9965 1622.4176 1632.8316 1648.0800 3123.5582 3123.5904 3143.7396 3146.2704 3173.2934 3174.8409 3180.1946 3516.3321 3524.3388 3531.1525 3621.4149 3621.6197 5.1750 8.0479 7.5022 7.4631 8.3539 7.6394 6.9702 6.2497 6.1434 5.7848 6.5143 5.8740 1.2102 5.2999 5.1381 4.6177 5.8116 3.5882 1.3007 6.5809 7.6774 4.3320 4.0291 3.2444 5.0322 2.3518 1.5898 1.1353 5.0563 2.4090 5.6916 5.0282 6.3683 4.7876 1.5728 4.6910 4.9480 5.8862 4.7358 3.8607 4.9728 6.4815 5.6378 2.8173 7.4525 1.4255 1.7650 2.8867 1.5730 1.4608 4.7429 1.4751 1.3840 1.6210 4.3669 2.8555 2.4474 2.4752 1.8701 1.2949 1.5520 1.4629 1.3150 1.4403 1.5776 2.6452 1.8303 2.0521 2.0054 1.7928 1.9357 5.6011 2.1659 2.8335 5.8237 4.3849 5.1468 6.4839 4.2548 3.8088 4.2568 7.6340 6.1486 6.5258 7.1988 8.0852 7.6334 1.0919 1.0918 1.0921 1.0890 1.0923 1.0955 1.0914 1.0648 1.0648 1.0641 1.0666 1.0666 0.0047 0.0100 0.0111 0.0171 0.0250 0.0681 0.0674 0.0913 0.1216 0.1845 0.2155 0.2074 0.0523 0.2464 0.2415 0.2346 0.3048 0.2014 0.0763 0.4820 0.6935 0.4540 0.4338 0.3792 0.6260 0.3358 0.2286 0.1703 0.8301 0.4033 1.0336 0.9879 1.3049 1.0385 0.3504 1.1067 1.2143 1.6234 1.3544 1.1777 1.5861 2.1412 1.9043 1.0135 2.8005 0.5680 0.7316 1.2019 0.6729 0.7035 2.3708 0.7482 0.7239 0.8532 2.4202 1.8414 1.6418 1.6922 1.3668 0.9794 1.1805 1.1720 1.0701 1.2051 1.3619 2.3332 1.6882 1.9217 1.9225 1.7669 2.0017 6.0174 2.3329 3.2187 6.7807 5.1479 6.2716 7.9896 5.6045 5.1728 5.8448 11.4386 9.3198 10.0034 11.1643 12.7006 12.2158 6.2765 6.2760 6.3592 6.3516 6.4808 6.5058 6.5036 7.7574 7.7928 7.8174 8.2414 8.2426 0.8029 0.1502 0.0465 2.3088 1.6264 1.7206 1.6251 0.3432 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