Gaussian 09 GINC-KIMIK2034 CBGUSER 000294769 EM64L-G09RevD.01 17-Apr-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 216.1479999999999 0 1 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19869.inp" -scrdir="/scratch/" chk=000294769.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 000294769 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 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 17 17 17 9 14 17 16 30 5 6 18 19 7 20 21 8 22 23 9 24 25 9 10 11 26 12 13 14 27 15 28 16 16 29 31 32 33 1.2114 1.3737 1.4518 1.3737 0.9896 1.5347 1.5374 1.1063 1.1078 1.5333 1.1071 1.1084 1.5065 1.1109 1.1076 1.5161 1.1091 1.1084 1.5004 1.3393 1.4719 1.0975 1.4103 1.3982 1.3898 1.0943 1.4039 1.0879 1.4287 1.3915 1.0862 1.0956 1.0934 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 9 1 1 7 8 8 11 10 10 12 11 11 14 11 11 15 2 2 12 13 13 16 3 3 14 2 2 2 31 31 32 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 17 30 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 10 10 7 8 8 11 26 26 12 13 13 14 27 27 15 28 28 12 16 16 16 29 29 14 15 15 31 32 33 32 33 33 116.6777 111.1742 111.5689 109.9429 109.8327 109.7653 109.4971 106.0839 111.6371 110.0193 109.9658 109.5843 109.5625 105.9093 110.4934 110.2814 109.9134 109.226 111.3242 105.4894 110.2917 110.689 110.6879 109.1119 110.0765 105.886 111.8524 122.7505 125.3525 122.0899 123.8399 114.0279 126.8096 119.6293 113.5473 120.7938 119.0669 120.1282 119.896 119.1483 120.9504 120.5234 120.4344 119.0406 126.4267 113.9877 119.5856 119.4522 119.9251 120.6226 115.761 123.8339 120.4051 110.7675 110.0217 101.4618 111.639 111.2368 111.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 30 30 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 8 8 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 2 2 12 12 13 13 29 29 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 17 17 17 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 12 16 31 32 33 14 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 10 9 10 9 10 1 8 1 8 1 8 1 7 1 7 11 26 11 26 12 13 12 13 14 27 14 27 15 28 15 28 2 16 2 16 16 29 16 29 3 15 3 15 3 14 3 14 4.8242 -175.2438 56.021 -67.8923 174.1959 -179.7037 0.3218 -54.7703 -176.6624 67.0571 -176.7933 61.3146 -54.9659 66.8367 -55.0554 -171.3359 55.2955 -65.5615 178.5458 177.4208 56.5639 -59.3289 -66.5056 172.6374 56.7446 52.453 -68.396 174.5153 174.5957 53.7467 -63.342 -69.6068 169.5443 52.4555 -54.7481 122.9422 66.7354 -115.5742 -177.1759 0.5144 124.6516 -53.069 -113.5612 68.7183 2.2291 -175.4914 -122.6301 55.0448 59.7516 -122.5735 -177.8844 0.6701 -0.513 178.0416 -47.9203 133.2931 133.4503 -45.3364 -179.9683 0.8624 -1.1944 179.6363 179.5715 -0.8843 0.7766 -179.6792 -179.0797 0.9918 0.0744 -179.8541 -0.1632 179.7572 -179.7137 0.2067 -0.2961 179.6793 179.6409 -0.3836 179.9379 -0.0354 0.0181 -179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8176 LenP2D= 26939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00561 0.00588 0.00983 0.01193 0.01349 0.01800 0.01868 0.01936 0.01994 0.02015 0.02038 0.02041 0.02066 0.02082 0.02131 0.02132 0.02271 0.02401 0.02871 0.03081 0.03686 0.04050 0.04351 0.04886 0.05173 0.05653 0.05897 0.07260 0.07803 0.07922 0.09399 0.09655 0.09895 0.09976 0.10606 0.11775 0.12238 0.15571 0.15970 0.15994 0.16001 0.16016 0.16050 0.16109 0.16525 0.17208 0.17741 0.22029 0.23030 0.23550 0.23741 0.24507 0.24793 0.24868 0.24897 0.25192 0.27315 0.27859 0.28274 0.29164 0.30182 0.30540 0.30977 0.32525 0.32695 0.32751 0.32777 0.32841 0.32874 0.32931 0.33002 0.33875 0.34024 0.34053 0.34320 0.34555 0.34978 0.35171 0.35455 0.38846 0.39324 0.41476 0.44284 0.44776 0.46138 0.47100 0.48522 0.49563 0.51132 0.54199 0.80628 0.87206 RFO step: Lambda=-1.07691073D-06. 1 2 3 0.00227002 0.00000266 0.00000000 0.00000303 0.00000279 0.00000279 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.41053 2.63909 2.77621 2.64200 1.87166 2.91285 2.91969 2.09157 2.09448 2.91758 2.09083 2.09465 2.90639 2.10054 2.09062 2.90679 2.10092 2.08676 2.81857 2.62569 2.77291 2.08565 2.70034 2.69865 2.65840 2.06480 2.65793 2.07147 2.70242 2.67025 2.07495 2.09048 2.09095 2.07800 2.03733 1.92564 1.91491 1.92756 1.91700 1.91272 1.92009 1.87117 1.92480 1.93730 1.90603 1.91366 1.91561 1.86549 1.99155 1.87965 1.92464 1.89632 1.91094 1.85534 2.01944 1.89831 1.95824 1.84419 1.87427 1.85978 2.02541 2.04378 2.21392 2.05369 2.17001 2.05831 2.39017 1.96042 1.93107 2.19816 2.02672 2.05821 2.11668 2.04873 2.11764 2.11270 2.08712 2.08327 2.17186 2.01961 2.09168 2.10322 2.09552 2.08445 2.04952 2.14996 2.08364 1.94274 1.94168 1.82907 1.90446 1.92350 1.92160 -0.00083 3.13224 1.05603 -1.07207 3.13498 -3.12441 0.00493 -1.02945 3.12932 1.07695 -3.13971 1.01905 -1.03331 1.08324 -1.04118 -3.09354 0.97692 -1.12969 3.13601 3.09613 0.98952 -1.02797 -1.13390 3.04268 1.02519 0.84213 -1.22934 3.00086 2.98050 0.90902 -1.14396 -1.25852 2.95319 0.90021 -0.70466 2.42431 1.39263 -1.76158 -2.87112 0.25786 2.61273 -0.57860 -1.56938 1.52248 0.41070 -2.78062 -2.69863 0.49630 0.45699 -2.63126 -3.13983 -0.06551 -0.01240 3.06191 -0.24279 2.91384 2.96530 -0.16125 3.13515 -0.02383 -0.02172 3.10248 -3.13154 -0.00489 0.02383 -3.13271 3.13882 0.00609 0.01530 -3.11743 -0.01031 3.13288 -3.13699 0.00621 0.00441 -3.12541 3.13790 0.00807 -3.13510 -0.00598 0.00490 3.13401 0.00001 -0.00005 -0.00005 0.00008 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00018 0.00004 -0.00001 0.00004 0.00005 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00006 -0.00030 0.00036 -0.00016 0.00013 0.00003 0.00047 -0.00024 -0.00022 0.00031 -0.00023 -0.00008 0.00000 0.00004 -0.00004 0.00006 -0.00004 -0.00002 -0.00009 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00010 -0.00008 -0.00009 -0.00001 0.00007 -0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00005 -0.00006 -0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00012 -0.00017 0.00001 -0.00001 0.00004 -0.00007 0.00005 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 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0.00013 0.00047 0.00062 0.00096 -0.00002 0.00001 -0.00047 -0.00043 0.00016 -0.00042 -0.00020 -0.00077 0.00013 0.00005 0.00009 0.00002 -0.00031 -0.00047 0.00021 0.00006 -0.00008 0.00008 0.00000 0.00016 0.00016 0.00010 0.00000 0.00025 0.00004 -0.00005 0.00003 -0.00002 0.00003 0.00016 -0.00006 0.00007 0.00010 0.00005 -0.00008 -0.00009 -0.00004 -0.00004 -0.00021 0.00003 0.00002 -0.00001 0.00005 0.00009 0.00005 -0.00005 -0.00006 0.00002 -0.00014 0.00006 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00016 -0.00017 0.00000 0.00015 -0.00015 0.00008 0.00010 -0.00002 0.00000 -0.00001 -0.00018 0.00014 0.00008 -0.00019 -0.00005 0.00009 0.00014 -0.00018 0.00023 -0.00004 -0.00021 -0.00017 0.00008 0.00009 0.00029 -0.00002 -0.00025 0.00027 -0.00030 -0.00004 0.00033 0.00015 -0.00031 0.00019 0.00015 -0.00002 -0.00013 0.00004 0.00015 -0.00020 0.00009 -0.00010 0.00002 -0.00008 0.00006 0.00002 -0.00003 0.00005 -0.00002 0.00007 -0.00008 0.00001 0.00016 -0.00013 0.00001 -0.00007 0.00005 -0.00001 0.00099 0.00043 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0.00003 -0.00006 0.00003 0.00005 -0.00005 0.00009 -0.00003 -0.00010 0.00005 0.00003 0.00001 -0.00008 0.00005 0.00005 -0.00009 0.00007 -0.00001 -0.00021 -0.00007 0.00015 -0.00001 0.00019 -0.00010 -0.00037 0.00047 -0.00023 0.00020 0.00001 0.00072 -0.00045 -0.00025 0.00050 -0.00035 -0.00014 -0.00001 0.00016 -0.00015 0.00013 -0.00014 0.00000 -0.00020 0.00010 0.00011 -0.00005 0.00007 -0.00001 0.00012 -0.00008 -0.00004 0.00001 -0.00003 -0.00003 -0.00006 0.00010 0.00002 0.00019 0.00019 -0.00083 -0.00074 -0.00073 -0.00024 -0.00012 0.00002 0.00012 0.00004 0.00013 0.00022 0.00015 0.00001 0.00011 0.00003 0.00019 0.00018 0.00011 0.00016 0.00015 0.00008 0.00020 0.00019 0.00012 0.00004 0.00001 -0.00004 0.00006 0.00003 -0.00002 0.00007 0.00005 0.00000 -0.00036 -0.00040 -0.00042 -0.00046 -0.00036 -0.00040 0.00020 -0.00022 0.00003 -0.00039 0.00031 -0.00012 -0.00012 0.00035 -0.00007 0.00040 0.00002 0.00038 -0.00003 0.00033 0.00272 0.00214 0.00238 0.00180 -0.00050 -0.00041 0.00009 0.00018 0.00028 0.00048 -0.00025 -0.00006 0.00010 0.00010 0.00000 0.00000 0.00024 0.00026 0.00005 0.00008 -0.00001 -0.00012 -0.00001 -0.00012 -0.00016 -0.00004 -0.00019 -0.00007 2.41065 2.63909 2.77613 2.64215 1.87169 2.91288 2.91970 2.09156 2.09448 2.91771 2.09081 2.09466 2.90643 2.10056 2.09059 2.90671 2.10091 2.08671 2.81835 2.62584 2.77276 2.08565 2.70039 2.69878 2.65838 2.06481 2.65784 2.07149 2.70232 2.67029 2.07495 2.09049 2.09097 2.07800 2.03706 1.92552 1.91482 1.92761 1.91702 1.91265 1.92012 1.87123 1.92475 1.93739 1.90600 1.91357 1.91566 1.86552 1.99156 1.87957 1.92469 1.89637 1.91085 1.85541 2.01943 1.89810 1.95817 1.84433 1.87426 1.85997 2.02530 2.04341 2.21439 2.05346 2.17021 2.05833 2.39089 1.95996 1.93082 2.19865 2.02637 2.05807 2.11667 2.04890 2.11749 2.11283 2.08699 2.08327 2.17166 2.01971 2.09179 2.10316 2.09559 2.08443 2.04964 2.14988 2.08360 1.94275 1.94165 1.82904 1.90440 1.92360 1.92162 -0.00064 3.13242 1.05520 -1.07280 3.13426 -3.12465 0.00481 -1.02942 3.12944 1.07699 -3.13959 1.01927 -1.03317 1.08326 -1.04107 -3.09351 0.97711 -1.12951 3.13612 3.09628 0.98966 -1.02789 -1.13370 3.04286 1.02531 0.84217 -1.22933 3.00083 2.98055 0.90905 -1.14398 -1.25845 2.95323 0.90021 -0.70502 2.42392 1.39222 -1.76203 -2.87148 0.25746 2.61293 -0.57882 -1.56935 1.52209 0.41101 -2.78074 -2.69876 0.49665 0.45692 -2.63086 -3.13981 -0.06513 -0.01243 3.06224 -0.24006 2.91598 2.96768 -0.15946 3.13465 -0.02424 -0.02164 3.10266 -3.13125 -0.00442 0.02358 -3.13277 3.13892 0.00619 0.01530 -3.11743 -0.01008 3.13315 -3.13695 0.00628 0.00441 -3.12553 3.13789 0.00795 -3.13526 -0.00603 0.00471 3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000070 0.007649 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.834557e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 17 17 17 9 14 17 16 30 5 6 18 19 7 20 21 8 22 23 9 24 25 9 10 11 26 12 13 14 27 15 28 16 16 29 31 32 33 1.2756 1.3965 1.4691 1.3981 0.9904 1.5414 1.545 1.1068 1.1084 1.5439 1.1064 1.1084 1.538 1.1116 1.1063 1.5382 1.1118 1.1043 1.4915 1.3895 1.4674 1.1037 1.429 1.4281 1.4068 1.0926 1.4065 1.0962 1.4301 1.413 1.098 1.1062 1.1065 1.0996 -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 = 0.0002|-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 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 14 16 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 9 1 1 7 8 8 11 10 10 12 11 11 14 11 11 15 2 2 12 13 13 16 3 3 14 2 2 2 31 31 32 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 17 30 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 10 10 7 8 8 11 26 26 12 13 13 14 27 27 15 28 28 12 16 16 16 29 29 14 15 15 31 32 33 32 33 33 116.7306 110.3308 109.7165 110.4408 109.8357 109.5906 110.0132 107.2104 110.2831 110.9991 109.2074 109.6449 109.7561 106.8847 114.1077 107.6959 110.2738 108.6513 109.489 106.3031 115.7053 108.7651 112.1989 105.6641 107.3875 106.5576 116.0473 117.0999 126.8483 117.6678 124.3323 117.9327 136.9468 112.3237 110.6421 125.9452 116.1226 117.9269 121.2766 117.3838 121.3319 121.0485 119.5834 119.3626 124.4384 115.7153 119.8445 120.5054 120.0645 119.43 117.429 123.1838 119.3835 111.3109 111.2499 104.7982 109.1178 110.2084 110.0996 -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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-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 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 17 17 14 14 14 30 30 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 8 8 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 2 2 12 12 13 13 29 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 17 17 17 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 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 16 16 16 12 16 31 32 33 14 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 10 9 10 9 10 1 8 1 8 1 8 1 7 1 7 11 26 11 26 12 13 12 13 14 27 14 27 15 28 15 28 2 16 2 16 16 29 16 29 3 15 3 15 3 14 3 -0.0475 179.464 60.5062 -61.4248 179.6213 -179.0156 0.2826 -58.9829 179.2968 61.7049 -179.8923 58.3874 -59.2046 62.0652 -59.6551 -177.2471 55.9735 -64.7265 179.6802 177.395 56.695 -58.8983 -64.9675 174.3325 58.7392 48.2507 -70.4362 171.9368 170.7699 52.083 -65.544 -72.1078 169.2053 51.5783 -40.3742 138.9029 79.7919 -100.931 -164.503 14.7742 149.6982 -33.1511 -89.9188 87.2319 23.5314 -159.3179 -154.6204 28.4357 26.1838 -150.7601 -179.899 -3.7536 -0.7106 175.4348 -13.9108 166.9507 169.8994 -9.239 179.6308 -1.3654 -1.2447 177.7591 -179.4239 -0.2803 1.3655 -179.4909 179.8413 0.3487 0.8769 -178.6157 -0.591 179.501 -179.7364 0.3556 0.2529 -179.073 179.7884 0.4624 -179.6279 -0.3428 0.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.394350 0.000000 6.140803 2.584270 0.000000 4.042344 7.850514 8.775122 0.000000 3.470332 7.604005 8.753972 1.534677 0.000000 3.459590 6.963602 8.006664 1.537385 2.540374 0.000000 2.391060 6.267055 7.412193 2.538006 1.533280 2.971172 0.000000 2.396395 5.503370 6.535183 2.500980 2.940510 1.506524 2.530194 0.000000 1.211373 5.141681 6.492338 2.911164 2.502338 2.490649 1.516062 1.500354 0.000000 3.130475 4.971139 5.641282 3.574313 4.191038 2.499265 3.620252 1.339282 2.523893 0.000000 3.305867 3.725298 4.169442 4.833671 5.176281 3.898276 4.223624 2.514409 3.089628 1.471869 0.000000 2.854140 2.466959 3.651871 5.572188 5.606441 4.599335 4.467262 3.139137 3.180374 2.506136 1.410297 0.000000 4.575208 4.172471 3.699997 5.646392 6.094258 4.880372 5.140971 3.628245 4.258828 2.474058 1.398189 2.433797 0.000000 3.906363 1.373703 2.373648 6.854919 6.792160 5.963422 5.515281 4.482498 4.372519 3.775816 2.423699 1.389794 2.804926 0.000000 5.315915 3.643055 2.439689 6.933011 7.219386 6.200055 6.093585 4.855847 5.229827 3.770558 2.433059 2.819165 1.403903 2.447432 0.000000 5.043014 2.350318 1.373702 7.454105 7.522194 6.653351 6.253057 5.196590 5.275048 4.269845 2.798256 2.435852 2.414219 1.428698 1.391535 0.000000 3.863577 1.451806 4.032892 7.701289 7.297087 6.800323 6.024012 5.445441 4.861878 5.212453 4.265885 2.858186 5.076697 2.405330 4.848292 3.681670 0.000000 4.977208 8.882867 9.841225 1.106333 2.176565 2.176668 3.494308 3.458239 3.915267 4.489278 5.830617 6.583872 6.628903 7.896752 7.951538 8.507306 8.675886 0.000000 4.545668 7.964090 8.564698 1.107823 2.176267 2.174330 2.842341 2.798945 3.339201 3.573456 4.732884 5.665934 5.289602 6.862546 6.571412 7.256733 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13245 0.85920 0.97229 0.85669 1.06760 1.02468 1.31464 0.28676 0.26938 0.40667 1.13230 0.85936 0.94634 0.89132 1.18304 1.00593 1.25715 0.37012 0.16199 0.42614 1.13228 0.85944 0.95012 0.88930 1.06999 1.11331 1.28287 0.30408 0.29961 0.49576 1.17428 0.81426 0.72389 0.61886 0.89815 0.90257 0.86149 0.17265 0.17777 0.06121 1.17428 0.81427 0.72390 0.62565 0.86641 0.91654 0.88047 0.11153 0.19800 0.10085 1.17425 0.81416 0.72236 0.67794 0.86279 0.91719 0.90298 0.09350 0.24401 0.17987 1.17424 0.81413 0.72656 0.64139 0.86819 0.92543 0.89885 0.05749 0.22965 0.16898 1.17434 0.81392 0.75406 0.35810 0.91188 0.82565 0.87306 -0.08039 0.10898 -0.12204 1.17457 0.81370 0.79232 0.35607 0.79526 0.77665 0.91831 0.07145 0.09548 0.12454 1.17437 0.81388 0.75007 0.58299 0.90805 0.82038 0.89350 0.11171 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-39.3226 3.0042 -4.4977 -6.8012 4.5591 7.0755 -4681.6365 -941.2689 -659.2142 -61.8913 -64.1957 124.6126 -157.4528 -8.7657 -167.7592 -762.8145 -901.2206 -279.3530 -45.6031 13.5315 76.7315 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 0 216.1479999999999 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530575 0.000000 6.497121 2.680107 0.000000 4.250547 8.176666 9.291046 0.000000 3.710305 8.077537 9.600078 1.541416 0.000000 3.738947 7.256834 8.207746 1.545034 2.523886 0.000000 2.411521 6.764127 8.482596 2.531723 1.543917 2.964939 0.000000 2.449054 5.736951 6.843395 2.587226 3.008352 1.537996 2.596181 0.000000 1.275596 5.480465 7.111481 2.979965 2.609582 2.569958 1.538207 1.491523 0.000000 3.083987 5.057719 5.721861 3.741566 4.375522 2.498598 3.872236 1.389457 2.576989 0.000000 3.342666 3.777000 4.257341 5.116176 5.590704 3.952375 4.785575 2.657701 3.361656 1.467361 0.000000 2.882313 2.480198 3.708504 5.848187 5.973172 4.826890 4.871135 3.337664 3.432969 2.580072 1.428960 0.000000 4.766095 4.222662 3.746780 6.070145 6.771339 4.864737 6.085110 3.820264 4.724895 2.457189 1.428065 2.448009 0.000000 4.088587 1.396547 2.416960 7.222122 7.343521 6.202945 6.170443 4.730257 4.784528 3.851979 2.471476 1.406764 2.828888 0.000000 5.580721 3.694101 2.472619 7.401804 8.006366 6.231027 7.168335 5.081380 5.782623 3.768328 2.467705 2.823479 1.406514 2.454521 0.000000 5.319973 2.393434 1.398085 7.914627 8.268730 6.811804 7.218833 5.463753 5.821393 4.323966 2.860376 2.454860 2.447997 1.430057 1.413034 0.000000 3.854927 1.469109 4.149137 7.909662 7.539653 7.136820 6.139956 5.618522 5.004536 5.283848 4.285895 2.856940 5.111409 2.440144 4.894049 3.732759 0.000000 5.280453 9.215744 10.241597 1.106809 2.189208 2.181493 3.499130 3.529370 4.022650 4.590527 6.021475 6.845943 6.874305 8.222993 8.245209 8.853409 8.966391 0.000000 4.518934 8.147036 9.127059 1.108351 2.182620 2.188080 2.790237 2.886804 3.280230 3.843535 5.102887 5.866387 5.949525 7.169523 7.235830 7.780386 7.967677 1.783088 0.000000 4.555165 8.918159 10.487044 2.196004 1.106418 3.497755 2.180920 4.036667 3.539778 5.374699 6.558330 6.901892 7.716942 8.239580 8.933555 9.177768 8.320329 2.534275 2.533849 0.000000 3.925798 8.375565 9.982973 2.174581 1.108441 2.767614 2.183861 3.354097 2.967664 4.721961 5.954885 6.296131 7.169690 7.680798 8.412453 8.649923 7.766278 2.513125 3.093717 1.779103 0.000000 4.010668 7.636691 8.687036 2.160265 2.772893 1.111557 3.383911 2.166669 2.983140 3.084814 4.480879 5.264014 5.421526 6.641203 6.766054 7.302755 7.432604 2.465088 3.085206 3.775442 2.553270 0.000000 4.592508 7.598587 8.189702 2.189889 3.491252 1.106310 3.970316 2.173634 3.484379 2.564131 3.995770 5.119662 4.602130 6.414656 6.007036 6.798077 7.679285 2.516735 2.522957 4.353475 3.779595 1.774794 0.000000 2.885665 6.792948 8.409978 2.848313 2.173482 3.473536 1.111758 3.030317 2.127332 4.122531 4.910440 4.996144 6.116818 6.203975 7.137629 7.187959 6.244260 3.839345 2.656861 2.452487 3.087879 4.142755 4.310864 0.000000 2.501578 6.887761 8.875619 3.505774 2.211646 3.923550 1.104265 3.469034 2.144917 4.698012 5.453476 5.282311 6.823544 6.501823 7.807477 7.683734 6.045873 4.365078 3.835880 2.586963 2.502787 4.142686 4.978451 1.776269 0.000000 4.147545 5.890256 6.146886 3.864231 4.819427 2.534523 4.618748 2.076937 3.493324 1.103678 2.124403 3.467284 2.504555 4.589559 3.909404 4.771232 6.267924 4.514699 3.942578 5.791955 5.146371 3.108141 2.121983 4.848704 5.535721 0.000000 1.922370 2.773373 4.598470 5.498815 5.359728 4.612418 4.145433 3.090124 2.750675 2.801471 2.161500 1.092646 3.426606 2.184359 3.915540 3.455739 2.548569 6.528128 5.615435 6.264624 5.619573 4.963288 5.132460 4.373970 4.393154 3.848241 0.000000 5.423237 5.318359 4.634149 5.942375 6.865486 4.723318 6.404739 3.993326 5.146142 2.640547 2.187834 3.445486 1.096174 3.925037 2.166070 3.435621 6.185886 6.616354 5.795039 7.793872 7.272433 5.299699 4.220721 6.433327 7.254601 2.209538 4.333864 0.000000 6.658905 4.566158 2.726164 8.194043 8.916321 7.014444 8.153359 5.988178 6.795995 4.632228 3.460943 3.921488 2.175157 3.448974 1.098017 2.174174 5.863491 8.975073 7.980668 9.832271 9.338883 7.559102 6.653272 8.086626 8.839854 4.569423 5.013505 2.494097 0.000000 7.277297 3.665445 0.990437 9.763612 10.200685 8.644830 9.162205 7.366678 7.786195 6.149032 4.721623 4.425402 3.925064 3.255085 2.528376 1.974290 5.134269 10.668530 9.562530 11.094561 10.603229 9.145238 8.506296 9.066487 9.631748 6.416704 5.395904 4.638699 2.356339 0.000000 3.288923 2.136189 4.672936 7.287499 6.850069 6.693849 5.381305 5.184937 4.407737 5.023040 4.187733 2.829962 5.152553 2.756569 5.115504 4.095708 1.106234 8.372527 7.264153 7.545604 7.181388 7.089832 7.294020 5.363658 5.272770 6.063520 2.332342 6.182377 6.126039 5.631207 0.000000 3.483646 2.135624 4.665429 7.599237 7.180455 6.743064 5.870418 5.284797 4.671785 5.039065 4.198750 2.842521 5.149952 2.762291 5.109897 4.093819 1.106481 8.608805 7.808835 8.022952 7.258487 6.884090 7.338387 6.170414 5.728540 6.023020 2.337967 6.178789 6.116270 5.617279 1.802725 0.000000 4.811989 2.047609 4.548767 8.938066 8.485479 8.209332 7.049098 6.696979 6.005079 6.382877 5.355540 3.929478 6.094053 3.315671 5.721338 4.440986 1.099631 9.999699 8.988090 9.218458 8.694523 8.483754 8.773137 7.126705 6.848036 7.360908 3.641763 7.182253 6.613606 5.532913 1.809240 1.808244 0.000000 0.9678413 0.2361281 0.1941559 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8046 LenP2D= 26371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.404555356680 -767.467188027394 -0.062632670714 -767.655396605106 -0.188208577712 -767.685478442436 -0.030081837330 -767.717578772261 -0.032100329825 -767.719394141602 -0.001815369341 -767.719494805411 -0.000100663809 -767.719516166424 -0.000021361013 -767.719521691158 -0.000005524734 -767.719606180822 -0.000084489664 -767.719606153796 0.000000027026 -767.719606474683 -0.000000320887 -767.719606562690 -0.000000088007 -767.719606576233 -0.000000013544 -767.719606576942 -0.000000000709 -767.719606576995 -0.000000000053 -767.719606576988 0.000000000008 -767.719606577 17 7.648184497317e+02 -4.149345887016e+03 1.438091299579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21866493e+00 -8.14566439e-01 -3.00482953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 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 0.049464994 0.058263361 0.021463608 0.007066742 0.001358524 0.003266697 0.021640565 -0.005110374 0.006759626 -0.009613036 -0.002273661 -0.002120570 -0.011354161 -0.001457474 0.003096436 -0.006366268 0.000359344 -0.010316141 0.000590522 -0.001022328 0.014162773 -0.017264918 0.012393521 0.004920660 -0.039988929 -0.049540960 -0.014573205 0.021147909 -0.010734152 -0.011244325 -0.009581187 0.003367660 -0.003669937 -0.002371668 0.010590013 0.001546263 0.003132645 -0.008736593 -0.004694496 0.008619728 -0.015077811 -0.001615640 -0.005349956 -0.002665781 -0.002660571 -0.006306808 0.008460210 0.000520042 0.010954098 -0.001163968 0.005357886 -0.000914856 0.000630664 -0.000008850 0.001665294 -0.000121953 0.000259914 -0.000089921 -0.000056129 0.000051498 0.001158085 0.000313539 -0.001108105 -0.002387592 0.000155684 0.002102730 0.002274510 -0.000892250 0.000593153 -0.001006459 -0.001316131 -0.003648565 0.001673766 0.001390378 -0.003100272 -0.006100082 -0.002437413 -0.000752756 0.001758449 -0.002870937 -0.000782439 -0.003873239 -0.003005506 -0.002440961 0.003931096 -0.006749407 -0.000193558 -0.000173118 0.000303991 -0.000035212 -0.006205638 0.002602050 0.002618311 -0.003598789 0.007099270 -0.005041927 -0.002531779 0.007944621 0.001287934 0.058263361 0.012015674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.737284331233 -767.737409936193 -0.000125604960 -767.737405463117 0.000004473075 -767.737411353072 -0.000005889955 -767.737501193562 -0.000089840489 -767.737501453435 -0.000000259874 -767.737501485192 -0.000000031757 -767.737501716817 -0.000000231625 -767.737501738325 -0.000000021508 -767.737501739337 -0.000000001012 -767.737501739388 -0.000000000052 -767.737501739375 0.000000000014 -767.737501739414 -0.000000000040 -767.737501739 13 7.639538800958e+02 -4.088624794965e+03 1.408220206840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797398 -18.783484 -18.745222 -9.981677 -9.972367 -9.960709 -9.936364 -9.919017 -9.917123 -9.915778 -9.912580 -9.908491 -9.903674 -9.900916 -9.900097 -9.899386 -9.892290 -0.980098 -0.956868 -0.936602 -0.779823 -0.757337 -0.716864 -0.685057 -0.677103 -0.658343 -0.629764 -0.604551 -0.570238 -0.548177 -0.537870 -0.520203 -0.496389 -0.472035 -0.449968 -0.434094 -0.417955 -0.411331 -0.402516 -0.401835 -0.388106 -0.383885 -0.379415 -0.367751 -0.362467 -0.359958 -0.358459 -0.340855 -0.337678 -0.318129 -0.306188 -0.304858 -0.299202 -0.295119 -0.285135 -0.284453 -0.279372 -0.270798 -0.239551 -0.203837 -0.192041 -0.176749 -0.095082 -0.031183 -0.025469 0.025594 0.030427 0.057407 0.090885 0.092779 0.100645 0.102746 0.110085 0.112070 0.118305 0.122106 0.145018 0.149352 0.151696 0.160431 0.164923 0.171231 0.177615 0.182356 0.185561 0.189306 0.198322 0.202488 0.208715 0.214384 0.222976 0.238266 0.242149 0.253034 0.257318 0.262726 0.265901 0.270796 0.273770 0.281058 0.287604 0.298446 0.302513 0.307522 0.315302 0.324298 0.331473 0.341825 0.344797 0.350085 0.357898 0.363816 0.374326 0.383531 0.394233 0.395339 0.400184 0.409088 0.412704 0.426061 0.429347 0.435758 0.448119 0.454186 0.461362 0.470034 0.474776 0.493719 0.509584 0.515067 0.533451 0.543023 0.553409 0.570675 0.582814 0.590677 0.620658 0.633975 0.656418 0.669657 0.688078 0.692715 0.703995 0.711225 0.765964 0.777877 0.790395 0.813954 0.841411 0.849399 0.858842 0.866483 0.894585 0.921980 0.935116 0.954411 0.968199 0.975106 0.989734 1.013034 1.033080 1.042626 1.067614 1.073085 1.081693 1.086352 1.111899 1.117093 1.124740 1.128260 1.144511 1.157662 1.172996 1.190602 1.203048 1.285230 1.291839 1.332893 1.366471 1.403437 1.435269 1.492433 1.725669 1.782282 1.825709 22.284720 22.463072 22.530293 22.543467 22.567888 22.582388 22.611779 22.626734 22.659963 22.661158 22.680387 22.722434 22.778151 22.797919 41.515842 41.569036 41.579194 29.116675 29.116398 29.116730 15.956417 15.955930 15.955271 15.958119 15.954182 15.954557 15.955008 15.954316 15.954568 15.957020 15.958402 15.955775 15.958161 15.951815 2.535588 2.596097 2.613167 1.558837 1.426582 1.545701 1.657444 1.633645 1.589365 1.595815 1.669195 1.530384 1.457708 1.556172 1.514628 1.503947 1.467072 1.514098 1.327655 1.415895 1.227204 1.273855 1.185597 1.197157 1.265552 1.430876 1.202884 1.376405 1.372673 1.562234 1.342010 1.557648 1.769084 1.370028 1.683165 1.605584 1.354844 1.419469 1.518406 1.587144 2.156743 1.430272 1.514442 2.322853 1.812469 1.741990 1.609673 1.665702 1.603539 1.698969 1.875373 1.324893 1.276079 1.179364 1.320382 1.113683 1.434195 1.293121 1.452646 1.415059 1.387517 1.192768 1.461507 1.451035 1.574930 1.559669 1.204027 1.344634 1.462457 1.339367 1.522832 1.590161 1.803673 1.400547 1.523568 1.169761 1.663847 1.237979 1.333999 1.394336 1.344454 1.493134 1.450219 1.635133 1.573110 1.539082 1.356785 1.437043 1.731357 1.820207 1.771131 1.619610 1.656968 1.910510 1.655664 1.637479 1.928079 2.033778 2.156801 1.774645 2.139072 1.772767 2.701454 2.296394 1.943890 1.961200 2.051532 2.006473 2.050285 1.682465 2.324705 1.810106 2.022710 2.298796 2.016422 2.393271 2.225619 2.327145 2.907875 2.059827 2.342329 1.925558 2.133382 2.605936 2.369051 2.658809 2.488312 2.240007 2.276103 2.375272 2.526495 2.779583 2.775372 2.746199 2.859399 2.981939 2.942610 2.766613 2.903314 2.932664 3.057305 2.914641 2.883215 2.826291 2.859818 2.758979 2.598647 2.667566 2.713837 2.679896 2.868390 2.714925 2.785163 2.892781 2.806428 2.872863 2.790530 3.038824 2.770953 2.862051 2.721070 2.792769 2.841474 2.849070 3.367151 5.076379 5.279629 4.997754 57.413077 57.413968 57.392018 57.413786 57.407630 57.406515 57.412085 57.395713 57.386916 57.371555 57.391182 57.399399 57.400547 57.382730 105.845476 105.841311 105.841998 7.639538800958D+02 PT2614.600S 2018-04-17T06:15:27.000+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 O O O 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 -0.190336 -0.233684 -0.396778 -0.405117 -0.411897 -0.589045 -0.504922 0.382429 0.081660 -0.507825 0.446557 -0.506122 -0.426745 0.183341 -0.387094 0.154309 -0.545173 0.219597 0.211949 0.222911 0.213324 0.221479 0.225949 0.233944 0.241698 0.238165 0.306220 0.238866 0.224416 0.352847 0.243624 0.221483 0.239969 0.00000 -9.96071 -9.93636 -9.91902 -9.91712 -9.91578 -9.91258 -9.90849 -9.90367 -9.90092 -9.90010 -9.89939 -9.89229 -0.98010 -0.95687 -0.93660 -0.77982 -0.75734 -0.71686 -0.68506 -0.67710 -0.65834 -0.62976 -0.60455 -0.57024 -0.54818 -0.53787 -0.52020 -0.49639 -0.47203 -0.44997 -0.43409 -0.41795 -0.41133 -0.40252 -0.40184 -0.38811 -0.38388 -0.37941 -0.36775 -0.36247 -0.35996 -0.35846 -0.34085 -0.33768 -0.31813 -0.30619 -0.30486 -0.29920 -0.29512 -0.28513 -0.28445 -0.27937 -0.27080 -0.23955 -0.20384 -0.19204 -0.17675 -0.09508 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85918 0.96853 0.88813 1.13073 1.05308 1.18939 0.29770 0.34258 0.41289 1.13234 0.85934 0.94735 0.90177 1.17139 1.06405 1.19096 0.36468 0.24309 0.36911 1.13233 0.85940 0.95295 0.89718 1.02731 1.16886 1.25216 0.28081 0.36265 0.46011 1.17429 0.81427 0.72271 0.63062 0.89018 0.88361 0.88280 0.14830 0.13008 0.12331 1.17429 0.81428 0.72294 0.62926 0.87516 0.88437 0.89803 0.13451 0.11855 0.14527 1.17428 0.81416 0.72212 0.67237 0.85953 0.92121 0.88660 0.09532 0.24525 0.16202 1.17427 0.81414 0.72625 0.64342 0.85709 0.93314 0.88727 0.05445 0.24009 0.16652 1.17439 0.81388 0.74728 0.43845 0.90131 0.83739 0.83758 -0.11060 0.03773 0.01508 1.17466 0.81374 0.78762 0.40164 0.85655 0.76756 0.82274 0.03340 0.14276 0.13954 1.17445 0.81380 0.75562 0.60917 0.91695 0.84284 0.82215 0.01521 0.22760 0.21649 1.17435 0.81387 0.75227 0.43894 0.89850 0.87403 0.83346 -0.12920 -0.19375 0.01686 1.17430 0.81383 0.74597 0.60770 0.90301 0.91594 0.82067 0.08769 0.21655 0.23420 1.17438 0.81401 0.75113 0.55499 0.91221 0.87388 0.82287 0.13801 0.16934 0.22575 1.17439 0.81391 0.76812 0.32480 0.91096 0.82542 0.81552 0.04457 0.00159 0.12436 1.17431 0.81412 0.74140 0.54775 0.92018 0.87880 0.84193 0.10580 0.15717 0.19819 1.17442 0.81394 0.77225 0.34373 0.75997 0.91030 0.86551 0.00263 0.06467 0.13784 1.17435 0.81429 0.74922 0.69151 0.93077 0.79024 0.91295 0.18421 0.11572 0.17532 0.51456 0.27090 0.51286 0.28166 0.51442 0.26963 0.51327 0.28115 0.51063 0.27199 0.51528 0.27372 0.50622 0.26542 0.50982 0.24486 0.51733 0.28486 0.49940 0.15840 0.51609 0.25801 0.51343 0.26715 0.48510 0.15883 0.51095 0.25477 0.51129 0.25840 0.51339 0.24742 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 O O O 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 -0.274710 -0.244092 -0.393748 -0.400183 -0.396665 -0.552862 -0.496644 0.307515 0.059799 -0.394293 0.520659 -0.519881 -0.436570 0.196359 -0.379640 0.154747 -0.538578 0.214535 0.205479 0.215954 0.205578 0.217377 0.211001 0.228360 0.245324 0.197809 0.342203 0.225900 0.219420 0.356066 0.234275 0.230310 0.239197 0.00000 -9.79112838e-01 -9.25718845e-01 -5.30181286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4887 -2.3529 -1.3476 3.6805 -90.8916 -93.0146 -96.9274 -6.7521 -4.6811 7.5274 2.7196 0.5966 -3.3162 -6.7521 -4.6811 7.5274 -32.4328 -26.6412 36.0949 46.3982 -43.9488 -17.4680 6.0806 -10.8506 -1.5844 25.0027 -5308.4976 -938.3297 -722.0218 -33.2084 -104.3355 225.9642 -267.4150 83.6951 -292.7526 -888.2004 -971.8395 -247.5399 8.1078 11.7120 87.2159 0 -767.7375017 3.609E-9 4.386E-5 2.0219443,0.4435611,-2.4655053,-5.0199976,-3.4803107,5.5964252 C01 [X(C14H16O3)] -0.9791128 -0.9257188 -0.5301813 @ -0.000065917 0.000078584 0.000079543 -0.000001864 0.000033593 -0.000006535 0.000077948 -0.000002159 0.000006463 -0.000003803 -0.000005442 -0.000004614 -0.000037758 -0.000011599 -0.000018112 0.000011723 -0.000017773 -0.000019249 0.000141474 -0.000012033 0.000085166 -0.000034609 0.000090097 0.000089224 -0.000130453 -0.000032356 -0.000149357 0.000112655 -0.000070690 0.000004620 -0.000094113 0.000060368 -0.000030115 0.000106872 0.000000922 -0.000008030 0.000069835 -0.000018551 0.000006046 0.000000399 -0.000051807 -0.000018328 -0.000041076 -0.000035883 -0.000035600 -0.000077252 0.000066826 0.000032850 -0.000017405 -0.000054691 0.000014153 0.000005749 -0.000000127 -0.000008288 0.000001663 0.000001438 -0.000005940 0.000011654 0.000003682 0.000009469 -0.000005819 -0.000001157 0.000001472 -0.000009363 0.000013250 0.000002579 0.000011646 0.000014844 0.000002485 -0.000035205 -0.000011046 -0.000003698 -0.000010475 -0.000012848 -0.000014434 -0.000008627 0.000008295 0.000003779 0.000040828 -0.000016882 0.000031546 -0.000014122 0.000008772 -0.000013643 0.000002224 0.000016847 -0.000012805 -0.000001974 -0.000016441 -0.000013008 -0.000013772 -0.000014978 -0.000014970 0.000000268 0.000002867 0.000003527 0.000008670 -0.000013920 0.000003804 216.1479999999999 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000294769 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20554.inp" -scrdir="/scratch/" chk=000294769-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 000294769 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 16 16 16 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 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 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 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 (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| 0.000346 0.000085 0.079200 0.030115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.148512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.7131754542 202 472 202 62 62 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 33 33 33 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 0 216.1479999999999 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530574 0.000000 6.497121 2.680107 0.000000 4.250547 8.176667 9.291046 0.000000 3.710306 8.077538 9.600078 1.541416 0.000000 3.738948 7.256835 8.207746 1.545035 2.523885 0.000000 2.411521 6.764127 8.482596 2.531722 1.543917 2.964939 0.000000 2.449054 5.736951 6.843395 2.587226 3.008352 1.537996 2.596181 0.000000 1.275595 5.480465 7.111481 2.979965 2.609583 2.569958 1.538207 1.491523 0.000000 3.083987 5.057719 5.721861 3.741566 4.375523 2.498599 3.872236 1.389457 2.576989 0.000000 3.342665 3.777000 4.257341 5.116176 5.590704 3.952376 4.785574 2.657701 3.361656 1.467361 0.000000 2.882312 2.480199 3.708505 5.848187 5.973172 4.826890 4.871134 3.337663 3.432969 2.580071 1.428960 0.000000 4.766094 4.222662 3.746780 6.070145 6.771340 4.864738 6.085111 3.820265 4.724895 2.457189 1.428066 2.448010 0.000000 4.088587 1.396548 2.416959 7.222122 7.343522 6.202945 6.170443 4.730257 4.784528 3.851979 2.471477 1.406765 2.828888 0.000000 5.580721 3.694102 2.472618 7.401804 8.006366 6.231028 7.168336 5.081380 5.782623 3.768328 2.467706 2.823480 1.406514 2.454521 0.000000 5.319972 2.393434 1.398085 7.914627 8.268730 6.811804 7.218833 5.463753 5.821393 4.323966 2.860377 2.454860 2.447997 1.430056 1.413035 0.000000 3.854927 1.469109 4.149137 7.909662 7.539654 7.136820 6.139957 5.618522 5.004536 5.283848 4.285896 2.856941 5.111410 2.440144 4.894050 3.732759 0.000000 5.280453 9.215745 10.241597 1.106809 2.189207 2.181493 3.499129 3.529370 4.022651 4.590528 6.021475 6.845942 6.874305 8.222994 8.245210 8.853409 8.966392 0.000000 4.518934 8.147037 9.127059 1.108350 2.182620 2.188080 2.790237 2.886804 3.280231 3.843535 5.102887 5.866387 5.949525 7.169524 7.235831 7.780386 7.967677 1.783087 0.000000 4.555165 8.918159 10.487043 2.196004 1.106418 3.497755 2.180920 4.036667 3.539779 5.374699 6.558329 6.901892 7.716943 8.239580 8.933556 9.177767 8.320330 2.534275 2.533849 0.000000 3.925798 8.375565 9.982973 2.174582 1.108441 2.767614 2.183860 3.354097 2.967664 4.721962 5.954885 6.296130 7.169691 7.680798 8.412453 8.649923 7.766278 2.513125 3.093717 1.779103 0.000000 4.010668 7.636691 8.687036 2.160265 2.772893 1.111556 3.383911 2.166669 2.983140 3.084815 4.480879 5.264014 5.421526 6.641204 6.766054 7.302755 7.432604 2.465088 3.085206 3.775441 2.553270 0.000000 4.592508 7.598588 8.189702 2.189889 3.491252 1.106310 3.970316 2.173634 3.484379 2.564132 3.995771 5.119662 4.602131 6.414657 6.007037 6.798078 7.679286 2.516735 2.522957 4.353475 3.779595 1.774794 0.000000 2.885665 6.792949 8.409978 2.848312 2.173483 3.473537 1.111759 3.030317 2.127332 4.122531 4.910440 4.996143 6.116819 6.203975 7.137629 7.187959 6.244261 3.839345 2.656860 2.452487 3.087879 4.142755 4.310864 0.000000 2.501578 6.887761 8.875619 3.505774 2.211647 3.923551 1.104266 3.469034 2.144917 4.698012 5.453476 5.282311 6.823544 6.501823 7.807477 7.683734 6.045873 4.365078 3.835880 2.586963 2.502788 4.142686 4.978452 1.776269 0.000000 4.147546 5.890257 6.146886 3.864231 4.819427 2.534524 4.618749 2.076938 3.493325 1.103678 2.124404 3.467284 2.504555 4.589560 3.909405 4.771232 6.267925 4.514700 3.942578 5.791955 5.146372 3.108141 2.121983 4.848704 5.535721 0.000000 1.922370 2.773373 4.598470 5.498816 5.359728 4.612418 4.145433 3.090125 2.750675 2.801471 2.161500 1.092645 3.426606 2.184358 3.915541 3.455739 2.548569 6.528128 5.615436 6.264624 5.619573 4.963289 5.132461 4.373971 4.393154 3.848242 0.000000 5.423236 5.318359 4.634148 5.942375 6.865485 4.723318 6.404739 3.993326 5.146142 2.640546 2.187834 3.445486 1.096174 3.925036 2.166070 3.435620 6.185886 6.616354 5.795039 7.793872 7.272433 5.299699 4.220721 6.433327 7.254601 2.209538 4.333864 0.000000 6.658905 4.566159 2.726164 8.194044 8.916322 7.014445 8.153360 5.988179 6.795996 4.632228 3.460944 3.921489 2.175157 3.448975 1.098017 2.174175 5.863491 8.975074 7.980669 9.832271 9.338883 7.559103 6.653273 8.086626 8.839854 4.569424 5.013505 2.494097 0.000000 7.277297 3.665446 0.990438 9.763612 10.200686 8.644831 9.162206 7.366679 7.786195 6.149032 4.721623 4.425403 3.925064 3.255085 2.528376 1.974290 5.134270 10.668531 9.562531 11.094562 10.603229 9.145239 8.506296 9.066487 9.631748 6.416705 5.395904 4.638699 2.356339 0.000000 3.288922 2.136190 4.672937 7.287498 6.850069 6.693850 5.381305 5.184937 4.407736 5.023040 4.187733 2.829962 5.152553 2.756570 5.115505 4.095709 1.106234 8.372527 7.264153 7.545603 7.181388 7.089832 7.294021 5.363658 5.272770 6.063520 2.332342 6.182377 6.126040 5.631208 0.000000 3.483646 2.135624 4.665429 7.599237 7.180456 6.743064 5.870418 5.284797 4.671785 5.039066 4.198750 2.842521 5.149952 2.762291 5.109897 4.093818 1.106480 8.608806 7.808836 8.022952 7.258487 6.884091 7.338388 6.170414 5.728540 6.023021 2.337967 6.178789 6.116270 5.617279 1.802725 0.000000 4.811989 2.047609 4.548766 8.938066 8.485479 8.209332 7.049099 6.696980 6.005078 6.382877 5.355539 3.929478 6.094053 3.315670 5.721337 4.440985 1.099630 9.999699 8.988090 9.218458 8.694523 8.483754 8.773137 7.126706 6.848036 7.360909 3.641763 7.182253 6.613605 5.532913 1.809241 1.808243 0.000000 C14H16O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,4,5,6,7,13,15,10,12,11,8,9,16,14,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:33O1OOCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;s11;s11;s2s12;s13;s3s14s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s12;s13;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9678412 0.2361281 0.1941559 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8046 LenP2D= 26371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.435075390798 -767.539475109383 -0.104399718585 -767.633852456842 -0.094377347459 -765.252844588880 2.381007867962 -767.474435446947 -2.221590858067 -767.723868933717 -0.249433486770 -767.734301678831 -0.010432745114 -767.737047895506 -0.002746216675 -767.737443636054 -0.000395740548 -767.737453107590 -0.000009471536 -767.737455460030 -0.000002352440 -767.737530747454 -0.000075287425 -767.737530916537 -0.000000169083 -767.737530920321 -0.000000003784 -767.737531147981 -0.000000227660 -767.737531163309 -0.000000015328 -767.737531163670 -0.000000000361 -767.737531163835 -0.000000000164 -767.737531163844 -0.000000000010 -767.737531164 19 7.639537143407e+02 -4.088624616162e+03 1.408220195204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 1.06D+03 2.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 3.02D+02 3.81D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 8.22D-01 8.46D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 4.96D-04 1.58D-03. 64 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 6.25D-08 2.08D-05. 6 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 3.03D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.20D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.706 -14.201 176.978 6.429 -0.723 90.067 575.830 -46.668 362.693 28.594 -9.446 148.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.300S 2018-04-17T06:24:12.000+02:00 -18.79739 -18.78348 -18.74522 -9.98167 -9.97237 -9.96069 -9.93637 -9.91902 -9.91713 -9.91578 -9.91258 -9.90849 -9.90368 -9.90092 -9.90010 -9.89940 -9.89229 -0.98009 -0.95687 -0.93660 -0.77983 -0.75735 -0.71686 -0.68505 -0.67710 -0.65834 -0.62976 -0.60455 -0.57024 -0.54818 -0.53787 -0.52020 -0.49639 -0.47204 -0.44997 -0.43410 -0.41796 -0.41133 -0.40252 -0.40183 -0.38811 -0.38389 -0.37942 -0.36775 -0.36247 -0.35996 -0.35846 -0.34085 -0.33768 -0.31813 -0.30619 -0.30486 -0.29920 -0.29512 -0.28514 -0.28445 -0.27937 -0.27079 -0.23955 -0.20383 -0.19204 -0.17675 -0.09508 -0.03118 -0.02547 0.02560 0.03044 0.05741 0.09088 0.09277 0.10064 0.10276 0.11008 0.11207 0.11830 0.12210 0.14502 0.14935 0.15169 0.16044 0.16492 0.17123 0.17761 0.18235 0.18555 0.18930 0.19832 0.20249 0.20872 0.21438 0.22298 0.23827 0.24219 0.25305 0.25729 0.26267 0.26592 0.27080 0.27375 0.28104 0.28760 0.29846 0.30250 0.30753 0.31531 0.32430 0.33148 0.34184 0.34481 0.35008 0.35790 0.36378 0.37438 0.38353 0.39423 0.39535 0.40015 0.40910 0.41269 0.42606 0.42933 0.43577 0.44816 0.45416 0.46136 0.47004 0.47479 0.49372 0.50959 0.51503 0.53346 0.54305 0.55342 0.57065 0.58282 0.59068 0.62064 0.63397 0.65645 0.66967 0.68808 0.69274 0.70399 0.71124 0.76594 0.77789 0.79045 0.81397 0.84142 0.84942 0.85885 0.86648 0.89460 0.92197 0.93512 0.95439 0.96821 0.97509 0.98973 1.01304 1.03308 1.04263 1.06762 1.07309 1.08170 1.08636 1.11192 1.11712 1.12473 1.12830 1.14454 1.15766 1.17298 1.19062 1.20308 1.28523 1.29185 1.33289 1.36647 1.40343 1.43527 1.49244 1.72565 1.78231 1.82573 22.28472 22.46307 22.53029 22.54346 22.56789 22.58239 22.61177 22.62673 22.65996 22.66115 22.68038 22.72244 22.77815 22.79792 41.51585 41.56904 41.57919 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 O O O 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 -0.274747 -0.244141 -0.393742 -0.400233 -0.396637 -0.552938 -0.496722 0.307562 0.059969 -0.394363 0.520634 -0.520137 -0.436536 0.196499 -0.379573 0.154708 -0.538635 0.214562 0.205490 0.215955 0.205595 0.217405 0.211003 0.228382 0.245335 0.197832 0.342279 0.225898 0.219432 0.356062 0.234283 0.230311 0.239205 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 O O O C C C C C C C C C C C C C C -0.274747 -0.244141 -0.037679 0.019820 0.024913 -0.124530 -0.023004 0.307562 0.059969 -0.196531 0.520634 -0.177858 -0.210638 0.196499 -0.160141 0.154708 0.165164 0.00000 -8.43314121e-01 -1.15638122e+00 2.20167269e-01 2.89706103e+02 -1.42007129e+01 1.76978146e+02 6.42923648e+00 -7.22589209e-01 9.00673431e+01 0.0004 0.0005 0.0008 3.6918 6.7590 10.8595 27.1165 43.3135 77.1352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1127 43.2864 77.1322 91.3255 110.4421 117.3691 165.0879 199.3000 211.7394 242.8235 252.2700 279.8655 315.9798 326.6305 343.5170 381.4929 397.5445 433.7208 439.7617 467.4534 472.5695 505.6773 538.1311 573.0784 617.5173 633.5154 643.8424 694.2055 733.5670 746.4609 785.5723 787.7829 818.8828 873.7826 880.9045 905.7918 926.8409 932.8084 944.3164 963.0953 976.4002 1005.0121 1073.2445 1084.6728 1091.4326 1109.3338 1111.0136 1128.3411 1145.1498 1155.1287 1169.0847 1182.9259 1223.9183 1242.3185 1248.4139 1262.6640 1280.3561 1309.8193 1313.2058 1324.4935 1338.2184 1348.8229 1386.7077 1421.8018 1433.1595 1439.7998 1449.8061 1463.4454 1465.8233 1467.6719 1469.7638 1476.1365 1501.1579 1519.9196 1588.7632 1603.2989 1607.1944 2947.5515 2959.6354 2971.4677 2979.8556 2981.5266 3027.1421 3037.9837 3047.2827 3048.6639 3061.3181 3062.3045 3109.6824 3129.9433 3138.6238 3145.1586 3566.1689 3.4376 5.0091 4.0239 4.3070 3.7328 3.0276 3.0884 3.2524 2.0715 4.5695 3.1502 2.4760 2.2898 3.3854 3.6443 1.1507 3.0917 3.4478 4.2163 3.4327 3.8451 5.3254 3.9543 3.9803 3.5188 3.2662 3.6287 3.6432 5.0800 3.9195 4.2072 1.5991 1.5698 2.6735 1.5250 1.4049 3.3547 2.9315 1.4041 1.4174 3.0215 3.5605 1.8762 1.6899 1.8750 1.8086 1.2650 1.6072 2.3113 1.3747 1.6089 1.5827 2.3106 1.3235 1.8015 1.2753 3.3216 1.3646 1.4642 1.3685 1.4062 1.5636 2.7138 3.9895 1.4050 1.1058 1.5390 1.1164 1.0492 1.0883 1.0848 1.0936 2.9306 8.9126 5.7909 6.5381 6.4976 1.0657 1.0667 1.0322 1.0594 1.0640 1.0945 1.0988 1.0970 1.0909 1.0951 1.1039 1.0875 1.1009 1.0957 1.0930 1.0659 0.0015 0.0055 0.0141 0.0212 0.0268 0.0246 0.0496 0.0761 0.0547 0.1587 0.1181 0.1143 0.1347 0.2128 0.2534 0.0987 0.2879 0.3821 0.4804 0.4419 0.5059 0.8023 0.6747 0.7702 0.7906 0.7723 0.8863 1.0345 1.6106 1.2867 1.5297 0.5847 0.6202 1.2027 0.6973 0.6791 1.6979 1.5029 0.7377 0.7746 1.6972 2.1189 1.2733 1.1714 1.3159 1.3114 0.9200 1.2056 1.7858 1.0807 1.2956 1.3049 2.0393 1.2035 1.6542 1.1980 3.2081 1.3793 1.4877 1.4145 1.4837 1.6761 3.0747 4.7516 1.7002 1.3506 1.9059 1.4088 1.3282 1.3812 1.3806 1.4040 3.8910 12.1309 8.6123 9.9022 9.8887 5.4551 5.5051 5.3697 5.5423 5.5726 5.9090 5.9749 6.0016 5.9737 6.0467 6.0994 6.1962 6.3542 6.3597 6.3700 7.9870 0.4751 2.4198 3.0533 0.8450 6.6827 3.1404 0.6717 2.5593 1.8363 9.5002 2.7239 0.2841 1.9286 5.4640 0.7878 121.6108 13.2266 3.3165 6.1589 0.4002 3.9021 1.3991 23.2418 7.8182 12.3856 1.6070 5.0244 9.1496 10.1088 1.1439 30.1087 37.2175 38.3132 9.5010 1.1740 0.8612 5.6440 19.3498 5.4398 39.2906 5.2212 50.3080 7.5607 179.4329 103.4164 36.4645 0.2357 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