Gaussian 09 GINC-KIMIK2076 CBGUSER 000230793 EM64L-G09RevD.01 14-Dec-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 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22261.inp" -scrdir="/scratch/" chk=000230793.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 000230793 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 9 17 6 6 10 11 18 5 6 8 7 12 9 14 13 19 13 20 21 22 23 24 25 15 26 27 16 28 16 29 30 31 32 33 1.3735 1.45 1.2086 1.5355 1.5313 1.5275 1.1191 1.4351 1.499 1.3767 1.4197 1.4304 1.4434 1.4264 1.4183 1.0926 1.3794 1.0977 1.0961 1.0965 1.095 1.1003 1.0953 1.3744 1.0893 1.0839 1.3738 1.0924 1.4228 1.0903 1.088 1.098 1.0938 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 10 10 11 5 5 6 4 4 7 2 2 3 5 5 9 4 4 13 1 1 7 3 3 3 20 20 21 3 3 3 23 23 24 5 5 15 8 8 9 7 7 16 12 12 16 14 14 15 1 1 1 31 31 32 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 10 11 18 11 18 18 6 8 8 7 12 12 3 4 4 9 14 14 13 19 19 7 13 13 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 9 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 117.9187 107.6008 110.1248 109.3154 111.9047 108.7322 109.1157 120.3947 120.665 118.9381 119.0577 122.6194 118.32 122.9836 122.0963 114.876 118.1035 119.9858 121.9086 121.3301 120.4388 118.2308 112.2092 125.6812 122.1096 111.5646 111.6513 110.8675 108.0071 107.1327 107.403 111.4898 111.0565 111.7394 107.6375 107.7667 106.9269 120.631 119.079 120.2824 118.6957 118.8976 122.4057 120.36 118.2005 121.4392 120.747 120.5554 118.6971 119.9464 120.9852 119.0675 101.6895 110.265 110.2512 111.1036 111.0621 112.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 10 10 11 11 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 5 5 14 14 5 5 9 9 4 4 19 19 1 1 7 7 5 5 26 26 7 7 28 28 12 12 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 9 9 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 7 13 31 32 33 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 12 7 12 2 3 2 3 13 19 13 19 9 14 9 14 15 26 15 26 1 13 1 13 16 28 16 28 9 27 9 27 8 27 8 27 16 29 16 29 15 30 15 30 14 30 14 30 178.8978 -1.0965 -179.5951 62.4788 -61.7226 -88.2277 89.3988 33.9863 -148.3872 153.8546 -28.5188 61.4632 -59.5022 -179.2189 -59.6418 179.3928 59.6761 179.7575 58.7921 -60.9246 -172.8296 -52.7963 66.5041 -53.1964 66.837 -173.8626 67.1811 -172.7855 -53.4852 -178.2818 2.3541 2.2686 -177.0956 -108.8374 73.5127 70.6217 -107.0282 -2.1904 178.0112 178.3521 -1.4464 -0.9999 179.5266 178.3918 -1.0818 -179.7104 1.2908 0.921 -178.0778 179.6596 -0.3458 -0.8775 179.117 0.4415 -179.7169 -179.0114 0.8301 0.8079 -179.5546 -179.3893 0.2482 -179.5325 0.8433 0.4737 -179.1504 -0.1104 -179.8553 178.8764 -0.8685 0.3874 -179.9687 -179.4489 0.195 -0.5589 179.7904 179.1907 -0.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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= 8283 LenP2D= 27436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.69D-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 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00357 0.00378 0.01030 0.01220 0.01657 0.01675 0.01715 0.01849 0.01943 0.01966 0.01990 0.02033 0.02068 0.02082 0.02106 0.02130 0.02177 0.02202 0.02260 0.03000 0.04069 0.04390 0.04612 0.05282 0.05445 0.05531 0.05627 0.05693 0.10020 0.10614 0.14248 0.15160 0.15665 0.15733 0.15996 0.15999 0.15999 0.16000 0.16001 0.16012 0.16023 0.16046 0.16063 0.16084 0.16137 0.16789 0.17809 0.21974 0.22321 0.22504 0.23409 0.24241 0.24564 0.24714 0.25154 0.25875 0.26995 0.27593 0.28086 0.29808 0.31597 0.32229 0.33367 0.33673 0.33931 0.33978 0.34125 0.34137 0.34200 0.34248 0.34366 0.34429 0.34522 0.34644 0.34820 0.35057 0.35172 0.35553 0.37657 0.38388 0.39275 0.40493 0.41244 0.41651 0.43328 0.44514 0.47910 0.48160 0.48876 0.49750 0.51995 0.84401 RFO step: Lambda=-8.75853562D-08. 1 2 0.00087356 0.00000041 0.00000030 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.63978 2.77173 2.39958 2.91980 2.93850 2.92803 2.08665 2.74134 2.84013 2.65590 2.73928 2.71404 2.73118 2.70443 2.68253 2.06916 2.64887 2.08636 2.08917 2.08869 2.08838 2.08642 2.09089 2.64084 2.06531 2.06594 2.63925 2.06591 2.69727 2.07044 2.06967 2.07767 2.09124 2.09103 2.05718 1.87391 1.93187 1.91952 1.92854 1.88520 1.92363 2.18977 2.07500 2.01810 2.07990 2.15304 2.04852 2.07071 2.09465 2.11065 2.08035 2.09744 2.10510 2.13739 2.05682 2.08870 2.00722 2.16809 2.10779 1.91915 1.94689 1.91930 1.89144 1.89883 1.88721 1.92700 1.91303 1.95921 1.89763 1.88517 1.88020 2.11995 2.08563 2.07690 2.08340 2.08105 2.11863 2.10564 2.06522 2.11223 2.10363 2.08997 2.08951 2.08987 2.09932 2.09378 1.83379 1.93833 1.93864 1.91771 1.91782 1.91611 3.12361 -0.00438 3.13965 1.06710 -1.07070 -1.10299 1.91020 1.00331 -2.26668 3.13311 -0.13689 1.04926 -1.04968 3.13978 -1.05916 3.12510 1.03137 3.11864 1.01971 -1.07402 -3.04304 -0.95303 1.13563 -0.96953 1.12047 -3.07405 1.11277 -3.08042 -0.99175 -3.04621 0.16013 0.06745 -3.00939 -2.54324 0.72850 0.62548 -2.38597 -0.06852 3.09825 3.04784 -0.06857 -0.01776 -3.13319 3.06294 -0.05249 3.12308 0.02220 0.04516 -3.05573 3.12060 -0.03408 -0.04728 3.08123 0.02188 -3.13483 -3.09318 0.03330 0.01701 -3.10942 3.13298 0.00655 -3.12058 0.00552 0.03536 -3.12174 -0.00656 -3.13487 3.09452 -0.03379 0.01814 3.13767 -3.10793 0.01161 -0.02616 3.13742 3.10216 -0.01745 0.00002 -0.00001 0.00000 -0.00008 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00006 0.00011 -0.00011 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00015 0.00016 0.00001 0.00012 -0.00009 -0.00006 -0.00018 0.00002 0.00015 0.00002 -0.00008 0.00006 0.00009 0.00013 -0.00021 -0.00004 -0.00003 0.00007 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2.08830 2.08641 2.09089 2.64085 2.06533 2.06589 2.63924 2.06593 2.69728 2.07045 2.06966 2.07768 2.09120 2.09099 2.05738 1.87380 1.93207 1.91962 1.92863 1.88508 1.92346 2.18957 2.07502 2.01828 2.07992 2.15304 2.04852 2.07072 2.09488 2.11042 2.08029 2.09745 2.10515 2.13739 2.05680 2.08873 2.00703 2.16821 2.10787 1.91926 1.94686 1.91943 1.89145 1.89864 1.88718 1.92713 1.91311 1.95902 1.89770 1.88522 1.88005 2.11994 2.08568 2.07687 2.08335 2.08105 2.11868 2.10566 2.06521 2.11222 2.10364 2.08992 2.08955 2.08986 2.09929 2.09383 1.83378 1.93838 1.93864 1.91766 1.91778 1.91617 3.12388 -0.00443 3.13966 1.06716 -1.07074 -1.10296 1.91030 1.00351 -2.26642 3.13329 -0.13664 1.04946 -1.04953 3.13990 -1.05918 3.12501 1.03126 3.11884 1.01984 -1.07391 -3.04396 -0.95373 1.13468 -0.97040 1.11982 -3.07495 1.11170 -3.08126 -0.99285 -3.04580 0.16015 0.06733 -3.00990 -2.54279 0.72890 0.62644 -2.38505 -0.06825 3.09835 3.04763 -0.06895 -0.01784 -3.13337 3.06322 -0.05231 3.12324 0.02236 0.04493 -3.05596 3.12042 -0.03394 -0.04735 3.08147 0.02183 -3.13484 -3.09332 0.03319 0.01679 -3.10941 3.13293 0.00674 -3.12023 0.00562 0.03537 -3.12197 -0.00643 -3.13479 3.09466 -0.03370 0.01808 3.13780 -3.10803 0.01169 -0.02614 3.13726 3.10222 -0.01757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.003234 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277093e-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 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 9 17 6 6 10 11 18 5 6 8 7 12 9 14 13 19 13 20 21 22 23 24 25 15 26 27 16 28 16 29 30 31 32 33 1.3969 1.4667 1.2698 1.5451 1.555 1.5494 1.1042 1.4507 1.5029 1.4054 1.4496 1.4362 1.4453 1.4311 1.4195 1.095 1.4017 1.1041 1.1055 1.1053 1.1051 1.1041 1.1064 1.3975 1.0929 1.0932 1.3966 1.0932 1.4273 1.0956 1.0952 1.0995 1.1066 1.1065 -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 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 9 6 6 6 10 10 11 5 5 6 4 4 7 2 2 3 5 5 9 4 4 13 1 1 7 3 3 3 20 20 21 3 3 3 23 23 24 5 5 15 8 8 9 7 7 16 12 12 16 14 14 15 1 1 1 31 31 32 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 10 11 18 11 18 18 6 8 8 7 12 12 3 4 4 9 14 14 13 19 19 7 13 13 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 9 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 117.8678 107.3671 110.6882 109.9806 110.497 108.0141 110.2158 125.4649 118.889 115.6285 119.1696 123.36 117.3718 118.6428 120.0148 120.9315 119.195 120.1747 120.6131 122.4633 117.8473 119.6738 115.0055 124.2222 120.7677 109.9594 111.5486 109.968 108.3713 108.7948 108.1294 110.4091 109.6084 112.2546 108.7264 108.0123 107.7274 121.4641 119.4981 118.9975 119.3701 119.2353 121.3888 120.6441 118.3283 121.0218 120.529 119.7466 119.72 119.7409 120.2821 119.9649 105.0686 111.0584 111.0756 109.8765 109.8828 109.7853 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 10 10 11 11 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 5 5 14 14 5 5 9 9 4 4 19 19 1 1 7 7 5 5 26 26 7 7 28 28 12 12 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 9 9 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 7 13 31 32 33 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 12 7 12 2 3 2 3 13 19 13 19 9 14 9 14 15 26 15 26 1 13 1 13 16 28 16 28 9 27 9 27 8 27 8 27 16 29 16 29 15 30 15 30 14 30 14 178.9697 -0.2512 179.8885 61.1402 -61.3468 -63.1968 109.4465 57.4856 -129.8711 179.5137 -7.843 60.1179 -60.142 179.8962 -60.6852 179.0549 59.0931 178.6847 58.4248 -61.5371 -174.3531 -54.6047 65.0669 -55.5499 64.1985 -176.13 63.7567 -176.4949 -56.8233 -174.5351 9.1748 3.8644 -172.4256 -145.7171 41.7399 35.8371 -136.706 -3.926 177.5168 174.6283 -3.9289 -1.0176 -179.5186 175.4934 -3.0077 178.9394 1.2719 2.5872 -175.0803 178.797 -1.9527 -2.7087 176.5416 1.2535 -179.6126 -177.226 1.9078 0.9746 -178.1566 179.5064 0.3751 -178.7959 0.316 2.0258 -178.8623 -0.3757 -179.6151 177.3032 -1.9362 1.0392 179.7753 -178.0711 0.665 -1.4991 179.7608 177.7405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403762 0.000000 6.439892 2.416407 0.000000 4.164656 2.373369 2.557622 0.000000 3.646080 3.408834 3.276732 1.435090 0.000000 5.663366 1.208555 1.535530 1.499019 2.546248 0.000000 2.338504 4.662728 4.554638 2.460503 1.419690 3.838184 0.000000 3.709041 3.092313 3.503942 1.376740 2.443404 2.477828 2.827757 0.000000 1.373489 5.046642 5.126680 2.796784 2.455509 4.295202 1.443401 2.406917 0.000000 6.870004 3.181777 1.531302 3.294032 4.298138 2.474826 5.371201 3.710251 5.595080 0.000000 7.777087 2.840187 1.527500 3.804421 4.340582 2.511003 5.717106 4.866902 6.464487 2.534439 0.000000 4.784820 3.721567 3.367519 2.513710 1.430425 2.966358 2.447122 3.763266 3.759052 4.709793 3.985697 0.000000 2.449362 4.438276 4.727890 2.436748 2.846624 3.798574 2.470385 1.418335 1.379406 4.913711 6.134330 4.276387 0.000000 2.717251 5.821877 5.575305 3.769110 2.464605 5.010595 1.426392 4.254098 2.508880 6.523440 6.577928 2.811365 3.774740 0.000000 4.953849 5.061519 4.625227 3.762129 2.436916 4.340538 2.805071 4.879953 4.247955 5.954494 5.123393 1.374426 5.098291 2.421474 0.000000 4.091060 5.985363 5.604706 4.265277 2.830677 5.209614 2.429604 5.085693 3.758590 6.767349 6.334945 2.431690 4.899754 1.373845 1.422844 0.000000 1.450021 7.214816 7.370675 5.086500 4.870052 6.552740 3.687910 4.277885 2.419510 7.564198 8.783152 6.119130 2.861602 4.164179 6.386060 5.537640 0.000000 5.995808 3.261552 1.119144 2.621747 2.892291 2.178801 4.053405 3.656476 4.778871 2.167508 2.169188 2.855786 4.641711 4.905030 3.948211 4.863341 7.030505 0.000000 4.600171 3.035357 3.665974 2.147839 3.438382 2.681359 3.920163 1.092569 3.386288 3.518130 4.968769 4.656703 2.161344 5.346465 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 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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 1.13227 0.85940 0.94199 0.88967 1.03720 1.12069 1.29663 0.22491 0.29280 0.46791 1.13246 0.85918 0.97673 0.84162 1.30113 0.95581 1.14463 0.36582 0.33597 0.23053 1.17430 0.81409 0.72725 0.56236 0.88826 0.86998 0.87785 0.07703 0.05219 0.10521 1.17425 0.81377 0.75261 0.38527 0.90615 0.92151 0.81599 -0.14110 -0.07684 0.18512 1.17431 0.81370 0.75217 0.46648 0.91763 0.92168 0.78500 -0.22427 -0.04759 0.20155 1.17457 0.81360 0.78847 0.41217 0.93003 0.66497 0.89249 0.09976 0.19014 0.04231 1.17427 0.81373 0.75037 0.46175 0.92439 0.90708 0.80565 -0.14536 -0.05004 0.20745 1.17435 0.81396 0.74995 0.56188 0.91761 0.93988 0.77167 0.13341 0.11523 0.23548 1.17440 0.81376 0.77556 0.31982 0.77184 0.96498 0.81787 -0.00973 -0.00308 0.18659 1.17422 0.81429 0.72536 0.69594 0.92598 0.87289 0.92245 0.22925 0.14156 0.22371 1.17421 0.81430 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-7.2715 -8.8523 -3604.0414 -1529.2659 -421.5053 -44.4947 -30.7794 36.8695 -38.9398 -1.8828 -92.2204 -809.9824 -744.5155 -365.1758 -16.5762 27.5597 9.4939 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 0 212.15929999999992 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462902 0.000000 6.680628 2.425000 0.000000 4.255868 2.404261 2.652048 0.000000 3.732345 3.691998 3.266145 1.450653 0.000000 5.751139 1.269801 1.545093 1.502930 2.625480 0.000000 2.397294 4.877473 4.638082 2.501089 1.449566 3.919315 0.000000 3.746545 2.845389 3.774416 1.405439 2.459594 2.461975 2.837620 0.000000 1.396911 5.081232 5.336482 2.861686 2.496782 4.356247 1.445281 2.435506 0.000000 7.395048 2.967556 1.554986 3.588420 4.424198 2.497921 5.638164 4.327682 6.090107 0.000000 7.885996 2.983748 1.549445 3.790430 4.252203 2.545512 5.696754 4.980951 6.537399 2.550702 0.000000 4.861331 4.242660 3.225215 2.541346 1.436208 3.118551 2.465415 3.795077 3.788185 4.611498 3.801234 0.000000 2.473591 4.254297 4.998311 2.476304 2.870375 3.800064 2.475152 1.419535 1.401723 5.548283 6.246489 4.301901 0.000000 2.765386 6.147808 5.607761 3.813183 2.496957 5.119087 1.431120 4.268099 2.498705 6.690743 6.520825 2.830242 3.779910 0.000000 5.033207 5.633202 4.498899 3.815542 2.472012 4.514525 2.834247 4.927405 4.278347 5.838758 4.946502 1.397471 5.135237 2.442474 0.000000 4.161752 6.464314 5.554813 4.322095 2.872183 5.360495 2.456871 5.124837 3.776927 6.776270 6.216313 2.452891 4.930078 1.396629 1.427333 0.000000 1.466738 7.120820 7.651085 5.160037 4.948651 6.595668 3.748019 4.292915 2.453188 8.190532 8.918519 6.194798 2.874147 4.230810 6.474672 5.626530 0.000000 6.270394 3.322353 1.104206 2.711252 2.846419 2.184614 4.133561 3.942747 5.013569 2.167771 2.191457 2.601356 4.948463 4.917106 3.718800 4.753040 7.362301 0.000000 4.645150 2.510502 3.964162 2.147524 3.443858 2.597161 3.932529 1.094952 3.426235 4.240560 5.108774 4.677775 2.180131 5.362863 5.900373 6.193111 4.947856 4.385439 0.000000 7.965599 2.692552 2.192937 4.016314 5.075592 2.730089 6.308240 4.573495 6.627212 1.104052 2.798429 5.349769 5.892663 7.460841 6.653462 7.609409 8.647578 3.086495 4.232871 0.000000 6.824456 3.307552 2.214277 3.457536 4.313259 2.754880 5.323362 3.941018 5.594384 1.105542 3.523648 4.762135 5.014392 6.421139 5.948587 6.686256 7.519552 2.516113 3.860920 1.791797 0.000000 8.196363 3.987968 2.193967 4.520827 5.151395 3.470898 6.362160 5.352351 6.934170 1.105285 2.786091 5.109973 6.512463 7.274611 6.202032 7.206305 9.054341 2.512516 5.326950 1.796355 1.790062 0.000000 8.672402 3.983858 2.194614 4.698859 5.036516 3.506515 6.448911 5.902496 7.357268 2.763059 1.105124 4.435087 7.132984 7.161835 5.420595 6.731941 9.742863 2.561836 6.039391 3.101295 3.787290 2.539987 0.000000 8.392431 2.672547 2.183572 4.163110 4.886427 2.740401 6.323682 5.168778 7.008749 2.821002 1.104085 4.622639 6.527036 7.269604 5.840216 7.072737 9.312939 3.098999 5.081718 2.617835 3.834114 3.181477 1.795483 0.000000 7.736159 3.378832 2.218910 3.842767 4.024644 2.865641 5.448473 5.135283 6.430427 3.530081 1.106450 3.314703 6.303523 6.122962 4.334410 5.673482 8.858476 2.546320 5.414409 3.835140 4.397381 3.793495 1.789340 1.785265 0.000000 5.846936 3.844365 2.608383 2.784367 2.191558 2.794357 3.460607 4.169601 4.676888 4.110855 2.834392 1.092914 4.958007 3.921862 2.151321 3.436294 7.121165 2.140821 4.870746 4.783139 4.505351 4.531117 3.456691 3.690627 2.247553 0.000000 2.765674 4.886485 5.879696 3.451102 3.963219 4.632916 3.475247 2.173974 2.180901 6.255853 7.146446 5.394638 1.093249 4.675302 6.205183 5.909708 2.567084 5.910330 2.495553 6.492377 5.635402 7.247755 8.041126 7.331166 7.267412 6.031794 0.000000 2.379313 7.039636 6.620330 4.673766 3.475988 6.062121 2.174415 4.880391 2.700836 7.622302 7.590598 3.923202 4.097108 1.093230 3.442862 2.172437 3.758281 5.933512 5.958493 8.385460 7.256350 8.220916 8.234649 8.319041 7.209889 5.014566 4.811084 0.000000 6.098597 6.254325 4.914623 4.700121 3.460673 5.163700 3.929600 5.904768 5.373167 6.281481 5.074885 2.161643 6.204734 3.431508 1.095631 2.188210 7.548359 4.122469 6.827298 7.103289 6.527634 6.496918 5.393016 6.015456 4.347335 2.471113 7.281308 4.346757 0.000000 4.801084 7.539621 6.544181 5.417319 3.967339 6.432557 3.451535 6.192838 4.662245 7.760360 7.122429 3.440741 5.902765 2.166272 2.190522 1.095224 6.234033 5.690919 7.268949 8.626783 7.677042 8.114418 7.559297 8.015198 6.522178 4.332480 6.832847 2.512356 2.517593 0.000000 2.049050 8.177411 8.598667 6.138923 5.766401 7.602161 4.445496 5.357298 3.325774 9.165340 9.855456 6.907642 3.944406 4.616295 6.998427 5.976680 1.099456 8.229333 6.043394 9.672830 8.480596 9.986754 10.652133 10.301394 9.747153 7.894464 3.661230 3.906415 8.034046 6.415012 0.000000 2.131294 7.039187 7.534707 5.192599 5.174356 6.538105 4.121790 4.209051 2.774416 7.867612 8.904369 6.490930 2.859042 4.772289 6.897487 6.152581 1.106635 7.276680 4.730252 8.306478 7.087660 8.715971 9.683790 9.277188 8.980278 7.359924 2.360247 4.408813 7.983309 6.822284 1.805764 0.000000 2.131422 6.953535 7.817605 5.219929 5.176504 6.601667 4.112591 4.225214 2.776079 8.400022 9.002495 6.457763 2.865267 4.733205 6.842923 6.098375 1.106523 7.663710 4.749981 8.736984 7.799073 9.340398 9.906649 9.284543 8.914256 7.314546 2.367155 4.361515 7.913186 6.755781 1.805742 1.810531 0.000000 0.7368558 0.3213165 0.2403866 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. 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= 8249 LenP2D= 27215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.76D-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 -730.354108435708 -730.417718176523 -0.063609740815 -730.587498615611 -0.169780439087 -729.006400345006 1.581098270604 -730.459928172160 -1.453527827154 -730.653771817116 -0.193843644956 -730.661889094572 -0.008117277456 -730.662785952785 -0.000896858213 -730.662930517207 -0.000144564422 -730.662943202306 -0.000012685098 -730.663093542558 -0.000150340253 -730.663093104535 0.000000438023 -730.663093945436 -0.000000840900 -730.663093979189 -0.000000033753 -730.663094019843 -0.000000040654 -730.663094021523 -0.000000001680 -730.663094021585 -0.000000000063 -730.663094021609 -0.000000000024 -730.663094021585 0.000000000024 -730.663094022 19 7.278342859437e+02 -4.027944181655e+03 1.406377318337e+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= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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. -9.34603370e-01 5.84627640e-01 -9.51469456e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010758330 -0.001792120 -0.001931200 0.038109442 0.007808821 0.067937328 -0.001965604 -0.012274829 -0.004013732 0.005952829 -0.007656974 0.001760511 0.009025717 -0.001088426 -0.001563179 -0.035005394 -0.008757507 -0.063789159 -0.005148016 0.005494263 0.000443674 -0.002618799 0.012791058 0.003671546 -0.002001769 -0.018052116 -0.004511360 0.001379629 0.007527834 -0.004033286 0.007736049 -0.000656532 0.002113367 0.009881879 0.010722871 0.003007494 0.004395277 0.006968104 0.002444315 -0.012174949 0.015400750 0.000948113 -0.005157077 -0.015331663 -0.003471348 0.004671515 -0.013888125 -0.001822044 -0.008555712 -0.010180240 -0.003305833 0.002663931 0.005168189 0.005563258 0.002483006 0.000543653 0.000620466 0.002770143 0.001239127 0.004712498 -0.005042182 0.003608248 -0.000861027 0.002409226 -0.001826755 -0.005169141 0.002932732 -0.000297052 -0.006360340 0.000501844 0.002007449 0.002308287 -0.002146419 -0.006477684 0.001512868 0.003958417 -0.001452515 0.000765335 -0.003584954 0.005505691 0.000310909 -0.000435625 -0.000138302 0.000083764 0.002344215 -0.003138798 -0.000034911 -0.003637632 -0.003310816 -0.001115716 -0.003601608 0.007489314 0.000956325 0.001069535 0.008111024 -0.003387232 -0.000451313 0.005934056 0.006209451 0.067937328 0.012176375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.677241658638 -730.677254773125 -0.000013114487 -730.677254222358 0.000000550767 -730.677254881421 -0.000000659064 -730.677254898857 -0.000000017436 -730.677254905889 -0.000000007032 -730.677254906328 -0.000000000439 -730.677254906400 -0.000000000072 -730.677254906374 0.000000000026 -730.677254906 9 7.269746445611e+02 -3.994569317442e+03 1.390228698830e+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= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809444 -18.742633 -9.979485 -9.977703 -9.963058 -9.929639 -9.924814 -9.916120 -9.914788 -9.914411 -9.912751 -9.910681 -9.910451 -9.909189 -9.907351 -9.883134 -9.883054 -0.985853 -0.937294 -0.801518 -0.753830 -0.724988 -0.710381 -0.683168 -0.667081 -0.649988 -0.612857 -0.582186 -0.568442 -0.562797 -0.528840 -0.490716 -0.483530 -0.459325 -0.454343 -0.437405 -0.426385 -0.419004 -0.397750 -0.393307 -0.385679 -0.378724 -0.375947 -0.369134 -0.362058 -0.358773 -0.345827 -0.336734 -0.321137 -0.318856 -0.313143 -0.308781 -0.304566 -0.291996 -0.289889 -0.284810 -0.275797 -0.238313 -0.230394 -0.195803 -0.187823 -0.089017 -0.053987 -0.048750 0.006264 0.030300 0.043865 0.079695 0.087117 0.099660 0.104457 0.117683 0.121907 0.129076 0.133934 0.135241 0.144597 0.147648 0.154982 0.157980 0.161031 0.162215 0.178314 0.181087 0.184130 0.191328 0.204306 0.209056 0.214875 0.219539 0.221500 0.226471 0.227480 0.246142 0.250011 0.262798 0.267042 0.270919 0.278935 0.289919 0.296041 0.298473 0.307608 0.312199 0.319164 0.324055 0.326039 0.334521 0.343986 0.350099 0.354099 0.365637 0.368343 0.370742 0.386814 0.394503 0.397637 0.405772 0.407660 0.410160 0.416169 0.427821 0.429443 0.443864 0.444461 0.462144 0.468175 0.476343 0.491717 0.496222 0.521043 0.550960 0.561672 0.572030 0.580836 0.590110 0.602173 0.621770 0.628965 0.643797 0.658124 0.692640 0.710825 0.722964 0.748464 0.763569 0.784862 0.787547 0.805560 0.839826 0.857447 0.868878 0.874361 0.925757 0.950022 0.959995 0.964897 0.980742 0.990283 0.996290 1.012536 1.031295 1.043567 1.047780 1.056923 1.076576 1.086568 1.115979 1.122708 1.139332 1.152805 1.160846 1.179543 1.196188 1.212723 1.223866 1.274966 1.286152 1.316090 1.343502 1.391035 1.428947 1.501977 1.737673 1.778412 22.279311 22.475811 22.500543 22.533700 22.573663 22.582932 22.588822 22.629481 22.645043 22.663762 22.677638 22.716036 22.722948 22.772967 22.796558 41.544367 41.576904 29.116270 29.116845 15.955207 15.955429 15.958210 15.953759 15.952717 15.953729 15.952908 15.953765 15.955292 15.955393 15.953739 15.954261 15.957720 15.956827 15.957042 2.541538 2.601636 1.524577 1.539839 1.551115 1.540632 1.630912 1.672147 1.654001 1.349889 1.618265 1.463977 1.517826 1.528986 1.262526 1.644167 1.308238 1.521150 1.199083 1.177346 1.263754 1.151634 1.452656 1.203585 1.331303 1.432661 1.388140 1.198792 1.108397 1.783525 1.086696 1.547180 1.304529 1.220329 1.428652 1.496981 1.410645 1.619754 1.555691 1.610657 1.449979 1.196760 1.893362 1.944696 1.741103 1.641924 1.440199 1.754690 1.957135 1.624981 1.127499 1.183486 1.385327 1.134624 1.135241 1.295683 1.166026 1.635201 1.236495 1.272304 1.152948 1.313902 1.179693 1.553823 1.271192 1.404015 1.773326 1.208709 1.152622 1.122393 1.202833 1.440044 1.123648 1.245414 1.318752 1.403357 1.377537 1.746079 1.261872 1.308009 1.437736 1.784558 1.668005 1.407670 1.677088 1.540106 1.629420 1.708641 1.579353 1.863429 1.320465 1.650208 1.621395 1.637611 1.988703 1.613108 1.683277 1.909840 1.834787 1.650289 1.757016 2.135273 1.995339 2.046491 2.085478 2.154849 1.742976 2.055714 2.386461 2.328136 2.163666 1.717549 1.982787 2.235145 2.273110 2.106813 2.433368 1.876370 2.088622 2.582312 2.657852 2.174041 2.500845 2.548510 2.607151 2.551538 2.543033 2.295260 2.433231 2.193869 2.593800 2.451412 2.684697 2.874830 2.789928 2.427810 2.828307 2.764832 3.035283 2.917743 3.015450 2.907169 2.863196 2.825339 2.646325 2.724717 2.724046 2.662899 2.777906 2.678370 2.748825 2.744818 2.761728 2.599175 2.642203 2.814362 3.040883 2.880692 3.076527 2.670636 2.784959 2.891215 2.903600 2.853253 2.926601 2.958551 5.213667 5.388469 57.411048 57.407179 57.390721 57.411956 57.399216 57.408930 57.408553 57.402136 57.398970 57.382995 57.398168 57.402580 57.398203 57.390652 57.378132 105.841797 105.842143 7.269746445611D+02 PT3249.700S 2017-12-14T15:44:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263465 -0.143882 -0.148513 0.263273 0.239326 -0.008504 0.150711 -0.413419 0.187991 -0.725653 -0.718336 -0.377948 -0.425704 -0.382166 -0.265575 -0.238367 -0.533698 0.247341 0.250086 0.231980 0.234911 0.229212 0.218088 0.246237 0.213416 0.244448 0.249955 0.275685 0.230407 0.234905 0.244533 0.225382 0.227344 0.00000 -9.92964 -9.92481 -9.91612 -9.91479 -9.91441 -9.91275 -9.91068 -9.91045 -9.90919 -9.90735 -9.88313 -9.88305 -0.98585 -0.93729 -0.80152 -0.75383 -0.72499 -0.71038 -0.68317 -0.66708 -0.64999 -0.61286 -0.58219 -0.56844 -0.56280 -0.52884 -0.49072 -0.48353 -0.45933 -0.45434 -0.43740 -0.42638 -0.41900 -0.39775 -0.39331 -0.38568 -0.37872 -0.37595 -0.36913 -0.36206 -0.35877 -0.34583 -0.33673 -0.32114 -0.31886 -0.31314 -0.30878 -0.30457 -0.29200 -0.28989 -0.28481 -0.27580 -0.23831 -0.23039 -0.19580 -0.18782 -0.08902 -0.05399 -0.04875 0.00626 0.03030 0.04386 0.07970 0.08712 0.09966 0.10446 0.11768 0.12191 0.12908 0.13393 0.13524 0.14460 0.14765 0.15498 0.15798 0.16103 0.16221 0.17831 0.18109 0.18413 0.19133 0.20431 0.20906 0.21487 0.21954 0.22150 0.22647 0.22748 0.24614 0.25001 0.26280 0.26704 0.27092 0.27894 0.28992 0.29604 0.29847 0.30761 0.31220 0.31916 0.32406 0.32604 0.33452 0.34399 0.35010 0.35410 0.36564 0.36834 0.37074 0.38681 0.39450 0.39764 0.40577 0.40766 0.41016 0.41617 0.42782 0.42944 0.44386 0.44446 0.46214 0.46817 0.47634 0.49172 0.49622 0.52104 0.55096 0.56167 0.57203 0.58084 0.59011 0.60217 0.62177 0.62897 0.64380 0.65812 0.69264 0.71082 0.72296 0.74846 0.76357 0.78486 0.78755 0.80556 0.83983 0.85745 0.86888 0.87436 0.92576 0.95002 0.95999 0.96490 0.98074 0.99028 0.99629 1.01254 1.03130 1.04357 1.04778 1.05692 1.07658 1.08657 1.11598 1.12271 1.13933 1.15280 1.16085 1.17954 1.19619 1.21272 1.22387 1.27497 1.28615 1.31609 1.34350 1.39103 1.42895 1.50198 1.73767 1.77841 22.27931 22.47581 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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 1.13231 0.85938 0.94404 0.89828 1.02063 1.12633 1.28626 0.22561 0.30756 0.46292 1.13253 0.85914 0.97431 0.87391 1.28060 1.00662 1.07809 0.39385 0.32067 0.30189 1.17433 0.81406 0.72388 0.60418 0.88143 0.87265 0.86765 0.09080 0.06629 0.09800 1.17431 0.81381 0.74795 0.46626 0.89729 0.90444 0.81453 -0.12821 -0.11016 0.18423 1.17436 0.81373 0.75051 0.50144 0.90591 0.91568 0.77617 -0.22922 -0.06341 0.19344 1.17465 0.81368 0.78617 0.43376 0.91350 0.72978 0.80336 0.04678 0.14976 0.07346 1.17430 0.81378 0.74906 0.47184 0.91466 0.89995 0.80709 -0.18367 -0.04005 0.20645 1.17441 0.81393 0.75360 0.58478 0.92260 0.93341 0.74571 0.12343 0.14727 0.20936 1.17446 0.81378 0.77497 0.35660 0.76009 0.95393 0.81203 -0.01232 0.02705 0.17569 1.17427 0.81430 0.72473 0.70696 0.90768 0.88433 0.90650 0.22349 0.16712 0.19935 1.17426 0.81432 0.72512 0.70019 0.88236 0.90101 0.91885 0.18326 0.19589 0.20949 1.17436 0.81394 0.75134 0.55767 0.94247 0.90472 0.77303 0.18614 0.03981 0.24259 1.17428 0.81409 0.74259 0.54077 0.91571 0.91517 0.81916 0.06639 0.14094 0.26965 1.17437 0.81399 0.75243 0.56390 0.95309 0.90464 0.75643 0.18737 0.06186 0.22574 1.17441 0.81410 0.75419 0.53929 0.91417 0.93253 0.75850 -0.00424 0.14798 0.23683 1.17440 0.81414 0.75331 0.53819 0.91413 0.92688 0.76706 0.01718 0.09201 0.23943 1.17435 0.81430 0.74912 0.68873 0.90444 0.77155 0.95836 0.19026 0.09774 0.18292 0.51838 0.23900 0.51156 0.21842 0.50782 0.25271 0.51083 0.26909 0.51065 0.27343 0.51067 0.27244 0.50699 0.24556 0.51220 0.27933 0.51874 0.23266 0.51504 0.23935 0.51285 0.21246 0.51612 0.25476 0.51590 0.25247 0.51266 0.23998 0.51116 0.26207 0.51113 0.26085 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263317 -0.221606 -0.193266 0.235537 0.261369 0.075098 0.186593 -0.408497 0.163719 -0.708715 -0.704732 -0.386085 -0.398752 -0.393820 -0.267774 -0.236723 -0.531761 0.242618 0.270020 0.239473 0.220078 0.215923 0.216897 0.247445 0.208467 0.248598 0.245616 0.274686 0.229127 0.231628 0.247365 0.226771 0.228018 0.00000 -1.27970791e+00 6.14407801e-02 -6.86489551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2527 0.1562 -1.7449 3.6945 -91.2076 -88.4835 -107.2173 -13.7686 -8.7609 0.9448 4.4286 7.1527 -11.5812 -13.7686 -8.7609 0.9448 -92.7892 -8.9080 -17.0259 -44.7418 14.1505 -19.9356 -15.8399 -1.3909 -8.2285 -19.2895 -3770.6069 -1527.2696 -430.3762 -137.7247 4.5977 10.8752 -108.0112 74.0294 -175.8841 -860.1730 -770.9823 -365.4871 -43.3948 21.9448 -7.1476 0 -730.6772549 6.329E-9 2.309E-5 3.2925289,5.3178293,-8.6103581,-10.2366363,-6.5134912,0.7024648 C01 [X(C15H16O2)] -1.2797079 0.0614408 -0.6864896 @ -0.000013615 -0.000002592 -0.000006018 0.000030767 -0.000018170 -0.000005995 -0.000069900 0.000012325 0.000109620 -0.000011381 0.000007862 0.000031420 0.000020372 -0.000002232 0.000021636 0.000030604 0.000009277 -0.000056810 -0.000061566 -0.000011093 -0.000020151 0.000025474 -0.000009673 -0.000036042 0.000063176 0.000012567 0.000026256 -0.000039933 0.000013617 0.000013869 0.000029357 -0.000005661 -0.000065936 0.000005824 0.000015657 -0.000009235 -0.000063622 0.000007522 0.000008334 0.000020269 0.000006174 -0.000002130 -0.000007278 -0.000003367 -0.000008750 -0.000007733 -0.000010824 -0.000000715 0.000009513 0.000003069 0.000001230 0.000020299 -0.000001013 -0.000012236 0.000006477 -0.000007039 0.000007000 0.000013427 0.000005269 -0.000006669 0.000005396 -0.000005125 0.000006129 0.000021273 0.000014083 -0.000011880 -0.000014473 0.000003800 0.000017351 0.000000113 -0.000010638 0.000005695 -0.000014774 0.000005059 0.000012942 0.000012400 -0.000001960 -0.000007981 0.000007625 -0.000013408 -0.000000093 -0.000007000 0.000000942 -0.000001881 0.000007136 0.000000392 -0.000001272 0.000000309 0.000007010 -0.000010530 -0.000002487 -0.000002418 0.000001366 -0.000009864 -0.000008547 0.000005004 -0.000006189 -0.000010864 -0.000003527 212.15929999999992 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000230793 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22951.inp" -scrdir="/scratch/" chk=000230793-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230793 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000218 0.000058 0.047525 0.014696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.559804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.6887096799 202 472 202 61 61 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 0 212.15929999999992 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462901 0.000000 6.680628 2.425000 0.000000 4.255867 2.404261 2.652048 0.000000 3.732345 3.691998 3.266145 1.450652 0.000000 5.751139 1.269801 1.545092 1.502931 2.625480 0.000000 2.397293 4.877472 4.638083 2.501088 1.449566 3.919316 0.000000 3.746544 2.845390 3.774417 1.405440 2.459594 2.461976 2.837620 0.000000 1.396910 5.081232 5.336483 2.861685 2.496782 4.356248 1.445280 2.435506 0.000000 7.395048 2.967556 1.554985 3.588420 4.424198 2.497921 5.638164 4.327682 6.090107 0.000000 7.885996 2.983748 1.549446 3.790430 4.252203 2.545512 5.696754 4.980952 6.537399 2.550703 0.000000 4.861330 4.242660 3.225216 2.541346 1.436207 3.118551 2.465415 3.795077 3.788185 4.611498 3.801234 0.000000 2.473590 4.254297 4.998311 2.476304 2.870376 3.800064 2.475153 1.419534 1.401723 5.548283 6.246489 4.301901 0.000000 2.765386 6.147808 5.607761 3.813183 2.496958 5.119087 1.431121 4.268099 2.498705 6.690743 6.520825 2.830242 3.779911 0.000000 5.033207 5.633202 4.498900 3.815542 2.472012 4.514525 2.834248 4.927405 4.278348 5.838758 4.946502 1.397471 5.135238 2.442474 0.000000 4.161752 6.464314 5.554814 4.322094 2.872183 5.360495 2.456871 5.124837 3.776927 6.776270 6.216313 2.452891 4.930078 1.396629 1.427334 0.000000 1.466738 7.120819 7.651084 5.160036 4.948651 6.595668 3.748018 4.292914 2.453187 8.190532 8.918519 6.194797 2.874147 4.230810 6.474672 5.626529 0.000000 6.270394 3.322353 1.104206 2.711253 2.846419 2.184614 4.133561 3.942747 5.013569 2.167772 2.191458 2.601357 4.948463 4.917106 3.718799 4.753041 7.362300 0.000000 4.645150 2.510502 3.964161 2.147524 3.443858 2.597161 3.932529 1.094952 3.426236 4.240560 5.108774 4.677774 2.180131 5.362863 5.900373 6.193111 4.947856 4.385438 0.000000 7.965598 2.692553 2.192937 4.016315 5.075592 2.730089 6.308240 4.573496 6.627213 1.104051 2.798429 5.349769 5.892663 7.460841 6.653462 7.609409 8.647578 3.086494 4.232871 0.000000 6.824455 3.307552 2.214276 3.457535 4.313258 2.754879 5.323361 3.941018 5.594384 1.105542 3.523648 4.762135 5.014392 6.421139 5.948587 6.686256 7.519551 2.516113 3.860919 1.791797 0.000000 8.196362 3.987969 2.193967 4.520827 5.151394 3.470898 6.362159 5.352352 6.934170 1.105285 2.786092 5.109973 6.512463 7.274611 6.202032 7.206305 9.054341 2.512516 5.326950 1.796354 1.790062 0.000000 8.672402 3.983859 2.194614 4.698860 5.036516 3.506515 6.448911 5.902497 7.357269 2.763060 1.105124 4.435087 7.132985 7.161836 5.420596 6.731941 9.742864 2.561836 6.039391 3.101294 3.787290 2.539988 0.000000 8.392430 2.672546 2.183571 4.163110 4.886427 2.740400 6.323681 5.168778 7.008749 2.821002 1.104085 4.622639 6.527036 7.269604 5.840216 7.072737 9.312939 3.098999 5.081717 2.617835 3.834114 3.181477 1.795484 0.000000 7.736159 3.378831 2.218910 3.842767 4.024644 2.865640 5.448473 5.135283 6.430427 3.530081 1.106449 3.314703 6.303523 6.122962 4.334409 5.673482 8.858475 2.546320 5.414408 3.835139 4.397380 3.793496 1.789340 1.785264 0.000000 5.846935 3.844365 2.608383 2.784366 2.191558 2.794356 3.460607 4.169601 4.676888 4.110855 2.834392 1.092914 4.958007 3.921861 2.151321 3.436294 7.121165 2.140821 4.870745 4.783139 4.505350 4.531117 3.456692 3.690627 2.247553 0.000000 2.765674 4.886485 5.879696 3.451102 3.963219 4.632917 3.475247 2.173974 2.180901 6.255853 7.146446 5.394637 1.093248 4.675303 6.205184 5.909709 2.567084 5.910330 2.495553 6.492378 5.635401 7.247755 8.041127 7.331166 7.267412 6.031794 0.000000 2.379312 7.039636 6.620330 4.673765 3.475988 6.062121 2.174415 4.880391 2.700835 7.622302 7.590599 3.923202 4.097108 1.093231 3.442863 2.172438 3.758280 5.933512 5.958493 8.385460 7.256350 8.220916 8.234649 8.319041 7.209890 5.014566 4.811084 0.000000 6.098597 6.254324 4.914623 4.700120 3.460673 5.163700 3.929600 5.904768 5.373167 6.281480 5.074885 2.161643 6.204734 3.431508 1.095630 2.188210 7.548358 4.122468 6.827298 7.103289 6.527633 6.496918 5.393016 6.015456 4.347335 2.471113 7.281308 4.346758 0.000000 4.801085 7.539620 6.544181 5.417318 3.967339 6.432557 3.451535 6.192837 4.662245 7.760360 7.122429 3.440741 5.902766 2.166272 2.190522 1.095224 6.234032 5.690919 7.268949 8.626783 7.677042 8.114417 7.559297 8.015197 6.522178 4.332480 6.832847 2.512357 2.517593 0.000000 2.049050 8.177411 8.598666 6.138922 5.766401 7.602161 4.445495 5.357297 3.325773 9.165340 9.855456 6.907641 3.944406 4.616295 6.998427 5.976680 1.099456 8.229333 6.043394 9.672830 8.480596 9.986753 10.652133 10.301393 9.747152 7.894463 3.661230 3.906414 8.034046 6.415012 0.000000 2.131294 7.039187 7.534707 5.192599 5.174357 6.538105 4.121790 4.209050 2.774416 7.867612 8.904370 6.490930 2.859042 4.772290 6.897488 6.152582 1.106635 7.276681 4.730252 8.306478 7.087659 8.715971 9.683790 9.277188 8.980277 7.359924 2.360247 4.408813 7.983309 6.822284 1.805764 0.000000 2.131422 6.953535 7.817605 5.219928 5.176504 6.601667 4.112591 4.225213 2.776079 8.400022 9.002495 6.457763 2.865266 4.733205 6.842923 6.098375 1.106523 7.663710 4.749981 8.736984 7.799072 9.340397 9.906649 9.284543 8.914255 7.314545 2.367154 4.361514 7.913185 6.755781 1.805743 1.810531 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:10,11,17,15,16,12,14,8,13,3,5,7,4,9,6,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1CC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s4;s1s7;s3;s3;s5;s8s9;s7;s12;s14s15;s1;s3;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7368558 0.3213165 0.2403866 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= 8249 LenP2D= 27215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.76D-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 -730.379805408280 -730.382046484687 -0.002241076406 -730.546532734699 -0.164486250012 -728.507204448164 2.039328286534 -730.457826242439 -1.950621794275 -730.658210926475 -0.200384684036 -730.673000965545 -0.014790039070 -730.676730622209 -0.003729656664 -730.677315138723 -0.000584516514 -730.677369811316 -0.000054672593 -730.677370815126 -0.000001003811 -730.677218091769 0.000152723357 -730.677218491292 -0.000000399523 -730.677218385099 0.000000106194 -730.677218626926 -0.000000241828 -730.677218645308 -0.000000018381 -730.677218646091 -0.000000000783 -730.677218646238 -0.000000000147 -730.677218646286 -0.000000000048 -730.677218646272 0.000000000013 -730.677218646 20 7.269747993476e+02 -3.994569505542e+03 1.390228777868e+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= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389111. 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= 8.60D-15 1.00D-09 XBig12= 6.47D+02 1.56D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 2.49D+02 2.37D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 9.62D-01 8.36D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 3.62D-04 1.29D-03. 64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.78D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.24D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.15D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.858 0.982 203.241 -9.920 4.722 94.696 453.455 -15.577 430.465 -46.806 28.129 158.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.700S 2017-12-14T15:54:22.000+01:00 -18.80946 -18.74263 -9.97948 -9.97769 -9.96306 -9.92964 -9.92481 -9.91612 -9.91477 -9.91441 -9.91275 -9.91068 -9.91045 -9.90919 -9.90735 -9.88313 -9.88306 -0.98586 -0.93729 -0.80151 -0.75382 -0.72499 -0.71038 -0.68317 -0.66708 -0.64999 -0.61286 -0.58218 -0.56844 -0.56280 -0.52884 -0.49071 -0.48353 -0.45932 -0.45434 -0.43740 -0.42639 -0.41901 -0.39775 -0.39331 -0.38568 -0.37872 -0.37595 -0.36913 -0.36206 -0.35877 -0.34583 -0.33673 -0.32114 -0.31886 -0.31315 -0.30878 -0.30457 -0.29200 -0.28989 -0.28481 -0.27580 -0.23831 -0.23039 -0.19580 -0.18782 -0.08902 -0.05399 -0.04874 0.00626 0.03029 0.04387 0.07970 0.08712 0.09966 0.10445 0.11768 0.12191 0.12909 0.13393 0.13524 0.14460 0.14765 0.15498 0.15797 0.16103 0.16222 0.17831 0.18109 0.18413 0.19133 0.20429 0.20905 0.21489 0.21953 0.22149 0.22647 0.22749 0.24614 0.25002 0.26276 0.26699 0.27091 0.27894 0.28991 0.29600 0.29850 0.30761 0.31221 0.31915 0.32406 0.32605 0.33452 0.34398 0.35011 0.35410 0.36565 0.36835 0.37078 0.38680 0.39451 0.39763 0.40578 0.40766 0.41017 0.41617 0.42784 0.42944 0.44382 0.44447 0.46214 0.46818 0.47634 0.49174 0.49624 0.52105 0.55097 0.56170 0.57204 0.58088 0.59010 0.60218 0.62178 0.62899 0.64380 0.65813 0.69267 0.71086 0.72296 0.74847 0.76355 0.78486 0.78756 0.80560 0.83982 0.85744 0.86888 0.87437 0.92576 0.95003 0.96000 0.96489 0.98073 0.99026 0.99629 1.01253 1.03129 1.04357 1.04777 1.05693 1.07659 1.08657 1.11598 1.12272 1.13932 1.15280 1.16084 1.17956 1.19622 1.21272 1.22386 1.27498 1.28617 1.31608 1.34349 1.39105 1.42895 1.50197 1.73767 1.77841 22.27932 22.47581 22.50054 22.53370 22.57367 22.58294 22.58883 22.62949 22.64504 22.66376 22.67764 22.71604 22.72295 22.77297 22.79656 41.54435 41.57691 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.263276 -0.221648 -0.193395 0.235525 0.261425 0.075128 0.186734 -0.408339 0.163621 -0.708690 -0.704718 -0.386064 -0.398758 -0.393934 -0.267761 -0.236707 -0.531811 0.242628 0.269954 0.239468 0.220084 0.215926 0.216892 0.247445 0.208452 0.248588 0.245595 0.274712 0.229113 0.231616 0.247368 0.226795 0.228029 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 C C C C C C C C C C C C C C C -0.263276 -0.221648 0.049234 0.235525 0.261425 0.075128 0.186734 -0.138386 0.163621 -0.033211 -0.031929 -0.137476 -0.153163 -0.119222 -0.038648 -0.005091 0.170382 0.00000 -1.24125793e+00 1.87472450e-01 7.32687167e-01 2.35858277e+02 9.81675515e-01 2.03241491e+02 -9.91951847e+00 4.72150553e+00 9.46957604e+01 -11.0652 -8.3260 -0.0006 -0.0003 -0.0002 8.6347 37.6273 66.2487 78.6757 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 37.5627 66.1976 78.6606 97.2115 128.7335 160.2343 179.8015 191.0342 193.8672 219.1097 232.8686 243.2263 252.6020 286.2583 317.6846 344.3723 366.3874 418.3197 432.8182 463.4176 475.0094 512.0664 574.4615 606.2552 618.6054 650.2636 693.5079 699.5845 736.7085 779.6610 785.2996 804.1485 830.2680 857.2361 884.2085 916.3589 928.5766 953.4393 960.8579 965.5248 972.5725 997.5527 1027.8870 1055.3642 1075.9564 1089.4887 1100.6102 1114.3730 1148.7357 1157.8744 1170.0498 1179.7568 1196.0604 1236.0584 1244.5051 1280.7150 1317.9101 1330.0817 1360.0276 1370.1402 1382.7279 1391.8019 1413.7498 1433.7231 1439.1327 1457.1000 1461.7506 1468.0010 1471.8491 1473.5428 1475.5485 1490.1765 1519.6657 1553.4743 1578.7356 1594.3805 1626.3650 2968.7526 2977.8897 2980.0238 3029.8211 3060.6698 3068.0521 3076.0996 3089.4946 3095.7529 3131.1755 3131.4458 3148.3426 3150.3000 3170.4137 3172.9478 3178.9929 3.9603 3.8365 3.1551 3.3986 4.1102 3.8871 3.6600 2.3731 1.2812 1.9957 1.1517 1.7380 3.1822 2.6712 5.9436 4.2366 3.5954 3.3279 3.3529 6.0292 3.4700 5.7067 4.9283 4.1546 4.2117 3.5191 3.5042 4.5741 3.7667 1.7022 3.3828 3.1528 1.5945 2.9990 1.6707 3.6483 1.2006 1.8894 1.7231 2.1816 1.3880 1.3257 3.0336 2.4243 4.1597 1.5745 2.7545 1.2593 1.4413 1.5621 1.8811 1.1078 1.5151 2.0216 2.4787 1.7560 1.2679 1.7283 4.3877 1.1985 1.8256 1.3500 9.0506 1.4681 2.0566 2.0936 1.0474 1.0508 1.0502 1.0959 1.0558 1.0625 3.9072 7.1904 6.1622 7.3271 6.6317 1.0324 1.0354 1.0347 1.0846 1.1043 1.0990 1.0997 1.1006 1.0998 1.0995 1.0870 1.0884 1.0912 1.0947 1.0934 1.0977 0.0033 0.0099 0.0115 0.0189 0.0401 0.0588 0.0697 0.0510 0.0284 0.0564 0.0368 0.0606 0.1196 0.1290 0.3534 0.2960 0.2844 0.3431 0.3701 0.7629 0.4613 0.8816 0.9582 0.8997 0.9496 0.8767 0.9930 1.3190 1.2045 0.6096 1.2291 1.2012 0.6476 1.2985 0.7696 1.8050 0.6099 1.0119 0.9373 1.1983 0.7736 0.7773 1.8884 1.5909 2.8373 1.1011 1.9659 0.9213 1.1206 1.2339 1.5173 0.9085 1.2770 1.8198 2.2619 1.6970 1.2975 1.8015 4.7817 1.3256 2.0566 1.5408 10.6580 1.7781 2.5096 2.6189 1.3186 1.3342 1.3405 1.4020 1.3543 1.3901 5.3163 10.2237 9.0490 10.9740 10.3350 5.3611 5.4097 5.4140 5.8662 6.0948 6.0950 6.1310 6.1894 6.2101 6.3514 6.2801 6.3561 6.3807 6.4831 6.4858 6.5362 2.1096 2.4988 0.8916 1.7706 7.5584 1.3452 0.8434 3.8105 0.7085 0.7881 2.1146 2.2234 1.4630 3.5305 2.9712 0.5541 0.1343 2.8039 11.7472 2.7910 1.8400 2.5982 2.5750 17.2054 3.6449 1.5006 4.8016 9.0302 0.6462 73.2637 24.7105 0.7748 37.9111 2.3290 0.2594 20.3041 4.6410 5.2423 2.5302 11.9539 1.8828 0.4941 42.7317 99.2743 54.9630 18.5845 0.5804 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