Gaussian 09 GINC-KIMIK2068 CBGUSER 000188412 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 570.7225999999999 0 1 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31490.inp" -scrdir="/scratch/" chk=000188412.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 000188412 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 35 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 21 22 22 23 24 26 26 27 27 28 15 16 17 18 19 20 21 23 24 25 12 13 15 14 16 17 18 21 22 19 20 24 23 20 26 27 29 25 25 28 30 28 31 32 1.7083 1.7077 1.703 1.7085 1.7018 1.702 1.7221 1.7018 1.7014 1.701 1.4106 1.4785 1.4061 1.479 1.4068 1.4046 1.4065 1.4034 1.4043 1.4005 1.4011 1.4041 1.4011 1.4007 1.3974 1.3967 1.091 1.4021 1.4009 1.3972 1.0907 1.3994 1.09 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 11 11 14 11 11 17 12 12 21 1 1 11 2 2 12 3 3 13 4 4 13 5 5 15 6 6 16 7 7 14 14 14 27 8 8 18 9 9 17 10 10 23 21 21 28 22 22 28 26 26 27 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 15 15 14 16 16 17 18 18 21 22 22 11 19 19 12 20 20 13 24 24 13 23 23 15 20 20 16 19 19 14 26 26 27 29 29 18 25 25 17 25 25 23 24 24 28 30 30 28 31 31 27 32 32 121.4008 119.5421 119.0346 121.6077 118.9898 119.3942 121.6107 119.9853 118.4001 121.3765 120.2101 118.4089 120.0105 118.9851 121.002 120.0566 118.7945 121.1395 120.368 118.8014 120.8223 119.9143 118.948 121.1307 120.2604 120.1836 119.5537 120.2105 120.0695 119.7191 120.0008 118.3258 121.6691 120.3829 119.6996 119.9147 120.1451 120.032 119.8228 119.9645 119.9754 120.0599 120.0979 120.175 119.726 119.0808 120.2679 120.6509 120.3174 119.7514 119.9311 120.1232 119.8008 120.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 18 18 11 11 17 17 12 12 22 22 12 12 21 21 1 1 11 11 2 2 12 12 3 3 13 13 4 4 13 13 5 5 15 15 7 7 14 14 14 14 29 29 8 8 18 18 9 9 17 17 21 21 30 30 22 22 31 31 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 14 16 14 16 17 18 17 18 1 19 1 19 21 22 21 22 2 20 2 20 3 24 3 24 4 23 4 23 7 26 7 26 27 29 27 29 5 20 5 20 6 19 6 19 9 25 9 25 8 25 8 25 6 16 6 16 28 30 28 30 28 31 28 31 10 24 10 24 10 23 10 23 27 32 27 32 26 32 26 32 -2.9422 176.0015 178.8003 -2.256 93.753 -86.9699 -87.9808 91.2963 179.8523 0.4127 1.5534 -177.8862 -100.5241 80.2621 80.5364 -98.6774 -176.2349 2.6391 2.7326 -178.3934 2.4896 -178.571 -176.7986 2.1408 -2.3856 178.5859 176.9145 -2.114 -1.5023 179.257 177.7252 -1.5155 -179.4284 1.1787 1.3348 -178.0582 1.1162 -178.3339 -179.4385 1.1114 -1.9086 177.7549 179.2035 -1.133 -1.6385 178.1805 179.4057 -0.7752 1.5423 -178.3265 -179.42 0.7111 -0.5418 179.7943 178.9088 -0.7552 -178.5994 1.1724 0.6536 -179.5746 -0.3191 179.7879 179.0725 -0.8205 0.4646 -179.1642 -179.6663 0.7048 -0.4828 179.1458 179.6982 -0.6733 0.4052 -179.8972 -179.3657 0.3319 -0.5698 179.7334 179.323 -0.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 23436 NPrTT= 110336 LenC2= 17860 LenP2D= 50889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 1.64D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.01509 0.01678 0.01738 0.01771 0.01925 0.01974 0.02009 0.02036 0.02037 0.02041 0.02048 0.02056 0.02060 0.02067 0.02068 0.02072 0.02076 0.02080 0.02083 0.02088 0.02104 0.02115 0.02116 0.02120 0.02126 0.03390 0.03930 0.08113 0.15860 0.15997 0.15999 0.16006 0.19084 0.21977 0.22195 0.23104 0.24529 0.24802 0.24986 0.24988 0.24993 0.24994 0.24997 0.24998 0.24999 0.24999 0.24999 0.25000 0.25000 0.25016 0.25106 0.25613 0.26335 0.28304 0.30451 0.32346 0.33145 0.34084 0.34623 0.34737 0.34758 0.34793 0.34866 0.34890 0.34990 0.35379 0.35604 0.35661 0.35678 0.35723 0.35832 0.41483 0.41523 0.41626 0.41698 0.42010 0.42347 0.44845 0.44926 0.45100 0.45239 0.45266 0.45359 0.45565 0.45712 0.45836 0.46087 0.50016 0.51232 RFO step: Lambda=-8.67423601D-08. 1 2 0.00066625 0.00000018 0.00000011 0.00000005 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 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 3.41334 3.41006 3.39983 3.41547 3.39405 3.39467 3.44483 3.39533 3.39348 3.39294 2.69530 2.83455 2.67517 2.83421 2.68002 2.67638 2.67685 2.67918 2.68497 2.66606 2.66984 2.67105 2.66778 2.67380 2.66097 2.66531 2.06887 2.67437 2.67340 2.66904 2.06666 2.66970 2.06858 2.06912 2.11225 2.08726 2.08360 2.10919 2.06562 2.10825 2.12176 2.10870 2.05212 2.14070 2.09609 2.04627 2.07512 2.08722 2.12084 2.07855 2.07881 2.12547 2.07168 2.08923 2.12204 2.07233 2.08359 2.12715 2.10490 2.09846 2.07980 2.10489 2.09175 2.08654 2.10269 2.04700 2.13347 2.11863 2.07144 2.09290 2.10372 2.09536 2.08411 2.10073 2.09441 2.08804 2.09520 2.09574 2.09223 2.08231 2.09048 2.11039 2.09370 2.08929 2.10018 2.09192 2.08673 2.10452 -0.03507 3.08928 3.11960 -0.03924 1.54196 -1.63803 -1.61267 1.49052 -3.12579 0.01069 0.02866 -3.11805 -1.89238 1.26696 1.26688 -1.85696 -3.07297 0.03996 0.05138 -3.11886 0.02339 -3.14104 -3.08100 0.03776 -0.01437 -3.14012 3.09031 -0.03544 -0.00509 -3.13780 3.11923 -0.01348 3.13454 0.01482 0.00976 -3.10996 0.00554 -3.12810 -3.13090 0.01864 -0.03512 3.10182 3.13513 -0.01112 -0.03325 3.10427 3.13140 -0.01427 0.02636 -3.11613 -3.13118 0.00952 -0.01514 3.13107 3.11853 -0.01845 -3.12587 0.01323 0.00710 -3.13698 0.00017 -3.13608 3.11962 -0.01663 0.00694 -3.12721 -3.13375 0.01527 -0.00957 3.12458 3.13608 -0.01295 0.00339 3.13939 -3.13568 0.00031 -0.00693 3.14032 3.12929 -0.00665 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00002 0.00003 0.00004 -0.00007 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00009 0.00008 -0.00006 0.00007 0.00006 0.00007 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00013 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00014 0.00010 0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00016 0.00020 -0.00020 0.00016 0.00037 0.00070 0.00042 0.00075 0.00008 -0.00006 0.00004 -0.00010 0.00082 0.00086 0.00045 0.00049 -0.00064 -0.00015 -0.00028 0.00021 0.00005 0.00036 -0.00027 0.00004 -0.00022 -0.00043 0.00010 -0.00011 -0.00017 -0.00003 -0.00020 -0.00007 -0.00003 -0.00007 0.00000 -0.00004 0.00008 -0.00019 0.00022 -0.00005 0.00029 0.00053 -0.00019 0.00005 0.00011 0.00037 -0.00019 0.00006 0.00011 -0.00012 0.00033 0.00010 0.00003 -0.00021 0.00029 0.00006 0.00019 0.00014 0.00005 0.00001 0.00008 0.00004 0.00011 0.00008 0.00000 -0.00023 0.00023 0.00000 -0.00005 0.00017 -0.00031 -0.00008 0.00002 -0.00001 0.00007 0.00004 -0.00009 -0.00005 -0.00005 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00009 0.00009 -0.00004 0.00002 -0.00011 -0.00007 -0.00007 -0.00006 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00011 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00008 0.00004 -0.00012 -0.00001 0.00006 -0.00005 -0.00013 0.00001 0.00013 0.00005 -0.00009 0.00005 0.00011 -0.00006 -0.00005 0.00003 0.00001 -0.00004 0.00006 0.00001 -0.00006 0.00006 -0.00001 -0.00005 -0.00006 0.00008 -0.00001 -0.00011 0.00011 0.00000 0.00005 0.00005 -0.00011 0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00009 -0.00009 0.00000 -0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00026 0.00026 0.00000 -0.00001 -0.00052 -0.00027 -0.00025 0.00000 0.00014 -0.00001 -0.00012 -0.00028 -0.00021 -0.00031 -0.00020 -0.00031 -0.00002 0.00004 -0.00002 0.00004 0.00007 -0.00001 -0.00017 -0.00025 -0.00006 0.00014 0.00017 0.00037 -0.00001 0.00006 0.00009 0.00017 0.00006 -0.00002 -0.00004 -0.00012 -0.00011 -0.00016 0.00005 0.00000 -0.00001 0.00000 -0.00007 -0.00006 0.00002 -0.00010 0.00010 -0.00002 -0.00013 -0.00001 -0.00033 -0.00021 -0.00001 -0.00001 0.00004 0.00004 -0.00006 0.00001 -0.00013 -0.00007 -0.00011 -0.00002 -0.00003 0.00006 0.00008 0.00004 -0.00004 -0.00007 0.00003 0.00007 0.00015 0.00019 -0.00003 0.00008 -0.00010 0.00002 0.00015 0.00004 0.00006 -0.00006 0.00003 0.00002 0.00003 0.00001 0.00009 0.00009 -0.00010 0.00008 0.00010 0.00011 -0.00013 0.00008 -0.00002 0.00005 -0.00010 -0.00008 -0.00006 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00007 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00008 -0.00009 -0.00011 0.00000 0.00013 -0.00010 0.00001 0.00009 0.00011 -0.00004 -0.00007 0.00001 0.00006 -0.00006 0.00006 0.00001 -0.00006 0.00009 -0.00001 -0.00008 -0.00008 0.00006 0.00002 -0.00010 0.00011 0.00000 -0.00001 0.00013 -0.00011 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00007 -0.00007 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00011 0.00046 -0.00021 0.00015 -0.00014 0.00043 0.00017 0.00075 0.00022 -0.00007 -0.00009 -0.00038 0.00062 0.00054 0.00025 0.00018 -0.00065 -0.00011 -0.00030 0.00024 0.00012 0.00034 -0.00044 -0.00021 -0.00029 -0.00030 0.00027 0.00025 -0.00018 0.00003 -0.00011 0.00010 0.00002 -0.00009 -0.00004 -0.00016 -0.00003 -0.00035 0.00026 -0.00005 0.00029 0.00053 -0.00025 -0.00001 0.00013 0.00027 -0.00010 0.00004 -0.00001 -0.00013 0.00000 -0.00012 0.00002 -0.00022 0.00034 0.00009 0.00013 0.00015 -0.00008 -0.00006 -0.00004 0.00002 0.00008 0.00014 0.00008 -0.00019 0.00019 -0.00007 -0.00002 0.00025 -0.00016 0.00011 -0.00001 0.00007 -0.00003 0.00005 0.00006 -0.00002 0.00001 -0.00007 3.41338 3.41007 3.39987 3.41548 3.39414 3.39476 3.44473 3.39541 3.39358 3.39305 2.69517 2.83463 2.67515 2.83426 2.67992 2.67630 2.67679 2.67911 2.68492 2.66607 2.66983 2.67107 2.66779 2.67387 2.66098 2.66528 2.06887 2.67437 2.67341 2.66898 2.06668 2.66971 2.06856 2.06910 2.11221 2.08730 2.08360 2.10921 2.06570 2.10815 2.12164 2.10869 2.05226 2.14061 2.09609 2.04636 2.07523 2.08718 2.12076 2.07856 2.07887 2.12542 2.07174 2.08925 2.12198 2.07243 2.08358 2.12707 2.10482 2.09852 2.07982 2.10479 2.09185 2.08653 2.10268 2.04712 2.13335 2.11863 2.07141 2.09294 2.10370 2.09537 2.08412 2.10071 2.09443 2.08803 2.09518 2.09574 2.09224 2.08238 2.09041 2.11039 2.09365 2.08930 2.10022 2.09192 2.08670 2.10456 -0.03497 3.08974 3.11939 -0.03909 1.54182 -1.63760 -1.61251 1.49126 -3.12557 0.01062 0.02857 -3.11843 -1.89177 1.26751 1.26713 -1.85678 -3.07363 0.03985 0.05108 -3.11862 0.02350 -3.14070 -3.08144 0.03754 -0.01466 -3.14042 3.09057 -0.03518 -0.00527 -3.13777 3.11912 -0.01338 3.13456 0.01473 0.00972 -3.11012 0.00551 -3.12844 -3.13064 0.01859 -0.03484 3.10235 3.13487 -0.01113 -0.03312 3.10454 3.13130 -0.01423 0.02635 -3.11626 -3.13118 0.00940 -0.01512 3.13085 3.11886 -0.01835 -3.12575 0.01338 0.00703 -3.13704 0.00013 -3.13606 3.11970 -0.01650 0.00702 -3.12740 -3.13356 0.01520 -0.00960 3.12483 3.13592 -0.01284 0.00338 3.13945 -3.13571 0.00036 -0.00687 3.14030 3.12929 -0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.002377 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.154607e-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 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 21 22 22 23 24 26 26 27 27 28 15 16 17 18 19 20 21 23 24 25 12 13 15 14 16 17 18 21 22 19 20 24 23 20 26 27 29 25 25 28 30 28 31 32 1.8063 1.8045 1.7991 1.8074 1.7961 1.7964 1.8229 1.7967 1.7958 1.7955 1.4263 1.5 1.4156 1.4998 1.4182 1.4163 1.4165 1.4178 1.4208 1.4108 1.4128 1.4135 1.4117 1.4149 1.4081 1.4104 1.0948 1.4152 1.4147 1.4124 1.0936 1.4127 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 13 11 11 14 11 11 17 12 12 21 1 1 11 2 2 12 3 3 13 4 4 13 5 5 15 6 6 16 7 7 14 14 14 27 8 8 18 9 9 17 10 10 23 21 21 28 22 22 28 26 26 27 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 15 15 14 16 16 17 18 18 21 22 22 11 19 19 12 20 20 13 24 24 13 23 23 15 20 20 16 19 19 14 26 26 27 29 29 18 25 25 17 25 25 23 24 24 28 30 30 28 31 31 27 32 32 121.023 119.5913 119.3815 120.8478 118.3511 120.7936 121.5677 120.8194 117.578 122.6532 120.097 117.2424 118.8954 119.5889 121.515 119.0921 119.1072 121.7807 118.6988 119.7043 121.5841 118.736 119.381 121.8768 120.6017 120.2328 119.164 120.6014 119.8483 119.5498 120.4752 117.2842 122.2387 121.3887 118.6848 119.9146 120.5342 120.0552 119.4105 120.3629 120.0008 119.6359 120.0461 120.0768 119.8757 119.3075 119.7758 120.9165 119.96 119.7077 120.3316 119.8581 119.5608 120.5803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 18 18 11 11 17 17 12 12 22 22 12 12 21 21 1 1 11 11 2 2 12 12 3 3 13 13 4 4 13 13 5 5 15 15 7 7 14 14 14 14 29 29 8 8 18 18 9 9 17 17 21 21 30 30 22 22 31 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 14 16 14 16 17 18 17 18 1 19 1 19 21 22 21 22 2 20 2 20 3 24 3 24 4 23 4 23 7 26 7 26 27 29 27 29 5 20 5 20 6 19 6 19 9 25 9 25 8 25 8 25 6 16 6 16 28 30 28 30 28 31 28 31 10 24 10 24 10 23 10 23 27 32 27 32 26 32 26 -2.0095 177.0026 178.7396 -2.2483 88.3481 -93.8521 -92.3995 85.4003 -179.0948 0.6122 1.6419 -178.6511 -108.4255 72.5917 72.5866 -106.3961 -176.0685 2.2897 2.9441 -178.6977 1.3399 -179.9684 -176.5284 2.1633 -0.8235 -179.9156 177.0616 -2.0305 -0.2916 -179.7826 178.7185 -0.7726 179.5958 0.8492 0.5591 -178.1874 0.3174 -179.2268 -179.3876 1.0681 -2.0125 177.721 179.6296 -0.637 -1.9054 177.8614 179.4158 -0.8174 1.5104 -178.5411 -179.4032 0.5453 -0.8675 179.3971 178.6785 -1.057 -179.0994 0.758 0.407 -179.7355 0.0097 -179.6843 178.7411 -0.953 0.3979 -179.1762 -179.5509 0.8751 -0.5485 179.0255 179.6839 -0.7421 0.1943 179.8735 -179.6614 0.0178 -0.3973 179.9269 179.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 570.7225999999999 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200203 0.000000 3.868337 6.015679 0.000000 4.002444 5.632018 5.394414 0.000000 3.086189 5.364305 5.726928 5.707638 0.000000 5.365889 3.080545 6.594666 6.351891 3.109144 0.000000 6.035944 3.720449 3.548206 6.292143 6.455795 5.513911 0.000000 5.767186 8.234616 6.203169 3.082955 8.296707 9.275298 7.835223 0.000000 5.672703 8.493468 3.074694 6.202602 8.305118 9.435890 5.865098 5.375311 0.000000 6.441895 9.390517 5.361416 5.366406 9.342937 10.518303 7.674527 3.106878 3.105934 0.000000 2.701467 4.003013 3.048399 3.004660 4.006343 4.517701 3.818532 5.186497 5.206826 6.004682 0.000000 4.007871 2.702151 3.733981 3.573745 4.524861 4.008103 3.043300 5.908780 6.000554 6.829891 1.410627 0.000000 2.984125 5.217787 2.700364 2.700708 5.174784 5.994732 4.339814 4.006892 4.003197 4.526503 1.478530 2.519774 0.000000 5.222749 2.994735 4.087257 3.937690 6.003344 5.180209 2.711397 5.765543 5.862167 6.537789 2.522775 1.479046 2.956851 0.000000 1.708287 4.492831 3.579315 3.579489 2.694444 3.988851 4.713412 5.928800 5.924076 6.815448 1.406051 2.433669 2.486153 3.801726 0.000000 4.494152 1.707680 4.717179 4.465524 3.991590 2.694377 3.459330 7.122808 7.276002 8.209460 2.427431 1.406776 3.794798 2.491798 2.786127 0.000000 3.527584 6.058984 1.703012 3.992347 5.917543 6.869223 4.239955 4.501178 2.693052 3.996242 2.517177 3.430767 1.404645 3.637227 3.351461 4.699262 0.000000 3.596190 5.897852 3.991397 1.708509 5.914223 6.772555 5.486808 2.693254 4.494909 3.991827 2.498544 3.359182 1.406453 3.567041 3.356298 4.594163 2.414622 0.000000 2.683003 3.984009 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349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22402 0.97478 1.00896 1.09363 0.92137 1.79977 1.78704 1.80194 0.22687 0.22789 0.22711 0.89371 0.73185 0.91611 0.81966 0.58364 0.92718 0.74382 1.22402 0.97479 1.00894 1.09424 0.91921 1.79950 1.78769 1.80156 0.22680 0.22792 0.22717 0.89131 0.73920 0.91095 0.80994 0.59809 0.92185 0.74383 1.22401 0.97493 1.00868 1.09531 0.92606 1.79978 1.80205 1.78684 0.22678 0.22700 0.22788 0.89491 0.91843 0.72963 0.81284 0.92507 0.57630 0.74382 1.22402 0.97489 1.00868 1.09255 0.92877 1.79845 1.80196 1.78836 0.22701 0.22710 0.22777 0.87657 0.91607 0.74875 0.79681 0.93297 0.60826 0.74383 1.22402 0.97475 1.00912 1.09574 0.90982 1.79811 1.78869 1.80194 0.22696 0.22782 0.22730 0.87329 0.75243 0.91432 0.77944 0.60725 0.93565 0.74383 1.22402 0.97475 1.00913 1.09577 0.90978 1.78218 1.80452 1.80203 0.22839 0.22640 0.22729 0.66903 0.95552 0.91538 0.48573 0.89820 0.93745 0.74382 1.22404 0.97462 1.00927 1.08837 0.93185 1.79888 1.80238 1.78766 0.22739 0.22691 0.22800 0.87669 0.92355 0.73765 0.86974 0.91786 0.61766 0.74383 1.22402 0.97475 1.00908 1.09530 0.91351 1.79961 1.80202 1.78712 0.22684 0.22730 0.22795 0.89255 0.91528 0.73250 0.80787 0.93688 0.58130 0.74383 1.22402 0.97476 1.00910 1.09566 0.91279 1.79842 1.80211 1.78821 0.22694 0.22728 0.22784 0.87734 0.91644 0.74655 0.78507 0.93892 0.59858 0.74383 1.22402 0.97476 1.00914 1.09630 0.91060 1.78206 1.80202 1.80459 0.22840 0.22728 0.22636 0.66764 0.91547 0.95676 0.48186 0.93652 0.89755 1.17426 0.81371 0.74579 0.39448 0.89772 0.90941 0.82294 -0.13294 -0.18570 0.23667 1.17429 0.81368 0.74999 0.39372 0.90368 0.91599 0.80287 -0.24057 -0.10205 0.20479 1.17424 0.81370 0.74460 0.38952 0.90946 0.82468 0.89992 -0.16116 0.19126 -0.52383 1.17426 0.81373 0.74568 0.43420 0.84183 0.87802 0.91521 0.14515 -0.08831 -0.26012 1.17428 0.81374 0.73665 0.69799 0.91118 0.84544 0.86279 0.03215 0.01266 0.25720 1.17428 0.81375 0.73667 0.69888 0.92744 0.83168 0.86083 0.08568 -0.02804 0.25867 1.17427 0.81372 0.73309 0.74167 0.91045 0.86003 0.85010 0.08503 0.25263 0.01767 1.17428 0.81370 0.73287 0.73338 0.90182 0.86559 0.85072 0.06127 0.25639 0.02878 1.17425 0.81384 0.73479 0.66199 0.90677 0.85062 0.87248 -0.03863 -0.05500 0.22976 1.17426 0.81383 0.73547 0.66284 0.81665 0.94098 0.86983 -0.05262 -0.03936 0.22983 1.17435 0.81371 0.74203 0.72955 0.85009 0.92629 0.82358 0.17376 0.13730 0.00880 1.17436 0.81391 0.75439 0.54757 0.80481 0.89701 0.92411 0.16127 0.11300 0.16892 1.17424 0.81385 0.73441 0.64175 0.91338 0.87769 0.84137 -0.02007 0.23570 -0.06128 1.17424 0.81385 0.73468 0.63932 0.90688 0.87653 0.84765 -0.02373 0.23751 -0.06273 1.17426 0.81386 0.73452 0.67600 0.81816 0.87060 0.93893 -0.05558 0.23249 -0.03964 1.17435 0.81402 0.75260 0.51062 0.81405 0.87767 0.93855 0.14273 0.08908 0.11305 1.17437 0.81411 0.75420 0.51845 0.81398 0.88040 0.93198 0.19962 0.04653 0.11277 1.17439 0.81412 0.75650 0.53320 0.81111 0.89994 0.90679 0.20136 0.15846 -0.02927 0.51497 0.22683 0.51330 0.22691 0.51747 0.24175 0.51707 0.24316 1.3253 1.9006 -1.1358 2.5804 -231.3615 -218.0206 -224.4346 5.1894 -0.0360 -1.8999 -6.7559 6.5849 0.1710 5.1894 -0.0360 -1.8999 17.9233 215.2750 -39.2781 32.7882 52.7733 -10.6249 6.8445 63.3330 -9.4418 -2.6706 -10885.0818 -5186.2034 -3174.4975 209.6273 118.1972 338.0877 -76.4623 109.3351 -110.9536 -2729.2748 -2357.3241 -1435.0276 -39.6871 26.7145 90.3591 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 0 570.7225999999999 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408760 0.000000 4.089718 5.952054 0.000000 3.921467 5.876537 5.541310 0.000000 3.217121 5.558014 5.913163 5.716465 0.000000 5.560785 3.205703 6.660211 6.492041 3.213413 0.000000 6.357762 3.602228 3.630296 6.659615 6.673354 5.549560 0.000000 5.730739 8.550867 6.413369 3.211677 8.413925 9.529051 8.319146 0.000000 5.857299 8.599374 3.213117 6.415658 8.556567 9.646655 6.151664 5.563060 0.000000 6.510593 9.632125 5.559863 5.561267 9.548040 10.784082 8.115566 3.214087 3.212452 0.000000 2.781687 4.104809 3.080302 3.068408 4.119750 4.636838 4.046006 5.321634 5.330372 6.150280 0.000000 4.113130 2.785002 3.660817 3.726478 4.653639 4.125887 3.166561 6.117762 6.076169 6.994397 1.426290 0.000000 3.037069 5.327738 2.773055 2.781185 5.301307 6.135791 4.626835 4.123820 4.120270 4.650336 1.499978 2.547442 0.000000 5.322182 3.077836 3.946468 4.157138 6.153185 5.324363 2.820389 6.016293 5.866433 6.685798 2.545084 1.499802 2.968735 0.000000 1.806263 4.602781 3.682642 3.554431 2.792144 4.094178 4.923994 6.007042 6.089283 6.953578 1.415639 2.456105 2.517454 3.836687 0.000000 4.605521 1.804524 4.639022 4.597671 4.102334 2.794100 3.472170 7.332685 7.357785 8.381872 2.442688 1.418204 3.829806 2.537430 2.799287 0.000000 3.639625 6.118701 1.799115 4.087990 6.086078 7.009215 4.506301 4.615331 2.790809 4.101453 2.545592 3.424114 1.416279 3.577716 3.423774 4.707763 0.000000 3.550691 6.089101 4.079546 1.807390 5.999903 6.939777 5.827418 2.792593 4.608933 4.098200 2.536466 3.455420 1.416528 3.682965 3.359871 4.690726 2.422800 0.000000 2.787394 4.099965 4.648610 4.497014 1.796054 2.785502 5.114801 7.261429 7.361292 8.352584 2.466253 2.857695 3.826816 4.357356 1.410816 2.443315 4.710938 4.643561 0.000000 4.102194 2.780775 5.067021 4.943479 2.790505 1.796380 4.477050 7.846778 7.927321 8.988889 2.840540 2.473438 4.339757 3.844686 2.436783 1.412818 5.241577 5.189109 1.414915 0.000000 6.266086 3.421356 3.938380 5.508780 7.003470 5.932625 1.822924 7.022987 5.859606 7.156830 3.581193 2.560080 3.896145 1.417758 4.811228 3.314144 4.043344 4.781510 5.248809 4.626844 0.000000 5.909862 3.887542 4.928573 3.691299 6.992142 6.232891 4.121698 5.288049 6.211593 6.354075 3.282509 2.530878 3.320485 1.420823 4.595676 3.531933 4.087629 3.473888 5.227764 4.786601 2.423421 0.000000 4.495449 7.359629 4.616951 2.786269 7.257639 8.340803 6.714249 1.796731 4.104418 2.787663 3.843588 4.728969 2.472176 4.690935 4.645366 6.034681 2.818632 1.411730 5.985867 6.578310 5.602381 4.300060 0.000000 4.567917 7.383762 2.784761 4.620154 7.331349 8.400037 5.591300 4.105767 1.795752 2.787658 3.849047 4.704897 2.469951 4.605729 4.692809 6.047754 1.413460 2.813223 6.039697 6.620662 4.977677 4.812145 2.449246 0.000000 4.938821 7.928109 4.101414 4.103994 7.850092 8.989025 6.606179 2.788923 2.786867 1.795468 4.354866 5.238565 2.854933 5.077359 5.193829 6.610272 2.444755 2.440905 6.582381 7.193612 5.679817 4.897911 1.415217 1.414703 0.000000 7.497036 4.419647 4.882747 6.300938 8.395796 7.214400 2.767529 7.371375 6.186854 7.313727 4.819083 3.858811 4.857032 2.474424 6.126340 4.621855 4.859527 5.530902 6.628261 5.980267 1.408123 2.820281 6.103649 5.492613 6.077094 0.000000 7.199904 4.787263 5.718196 4.776825 8.385890 7.462944 4.627077 5.726234 6.525163 6.524074 4.597843 3.835578 4.403617 2.468908 5.956335 4.778115 4.896647 4.437722 6.610323 6.103452 2.805010 1.410419 4.923827 5.342258 5.347269 2.444891 0.000000 7.905139 5.016446 5.697165 5.989386 9.009113 7.896076 4.092285 6.779795 6.510096 7.005771 5.232265 4.355596 5.066905 2.855983 6.610858 5.225283 5.236044 5.380953 7.213221 6.611757 2.434074 2.444439 5.797742 5.658567 5.919344 1.412395 1.412745 0.000000 5.574577 4.189374 5.375887 2.803603 6.692192 6.154433 4.989027 4.712954 6.577781 6.314478 3.206613 2.719446 3.247921 2.170388 4.368889 3.640247 4.298372 3.048263 5.016477 4.706100 3.415690 1.094797 3.959559 4.994047 4.845931 3.914887 2.174396 3.436099 0.000000 8.280541 5.040838 5.275333 7.352335 9.104598 7.824390 2.866522 8.299950 6.511700 7.931103 5.676485 4.729037 5.715969 3.456363 6.929690 5.380973 5.522892 6.482144 7.379772 6.696825 2.169875 3.913791 6.986479 6.093641 6.799251 1.093631 3.442416 2.185892 5.008357 0.000000 7.807259 5.609504 6.610823 4.907774 9.097256 8.234850 5.721610 5.533078 7.082643 6.598798 5.348691 4.702319 5.029121 3.454451 6.669911 5.624708 5.589883 4.765390 7.359579 6.898839 3.899590 2.172045 5.073454 5.859345 5.610836 3.439410 1.094647 2.180832 2.498935 4.353072 0.000000 8.939942 5.958347 6.574279 6.882945 10.104023 8.927646 4.939696 7.354895 7.052269 7.423324 6.302245 5.450524 6.039082 3.950893 7.690534 6.294960 6.110351 6.261666 8.308140 7.689702 3.425352 3.440421 6.513203 6.362600 6.552024 2.172470 2.183719 1.094929 4.345813 2.514510 2.522594 0.000000 0.1365504 0.0791041 0.0686490 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= 336 337 337 340 341 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 23436 NPrTT= 110336 LenC2= 17629 LenP2D= 50133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 2.18D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 333 333 334 335 335 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5286.70050030515 -5286.69457881028 0.005921494878 -5286.79241803021 -0.097839219932 -5286.67622098438 0.116197045823 -5287.02701618494 -0.350795200560 -5287.05329782221 -0.026281637263 -5287.05964501450 -0.006347192288 -5287.06017699888 -0.000531984380 -5287.06025219505 -0.000075196174 -5287.06025468900 -0.000002493947 -5287.06040100403 -0.000146315029 -5287.06041933126 -0.000018327235 -5287.06041758661 0.000001744656 -5287.06041964656 -0.000002059953 -5287.06041967116 -0.000000024600 -5287.06041967359 -0.000000002430 -5287.06041967363 -0.000000000040 -5287.06041967388 -0.000000000255 -5287.06041967367 0.000000000215 -5287.06041967 19 5.273228403267e+03 -2.186501032803e+04 6.635931637482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429302 IEndB= 429302 NGot= 402653184 MDV= 402376315 LenX= 402376315 LenY= 402240450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21397180e-01 7.47744181e-01 -4.46861572e-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 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.025134719 -0.042385975 0.004147700 -0.020434018 0.044512353 -0.006163043 -0.026458104 0.001406791 0.042260249 -0.027737818 -0.003536793 -0.040773624 -0.028029842 -0.042065959 0.004289230 -0.050556585 0.001075264 -0.001600672 -0.019984161 -0.009691774 0.040967317 0.024924298 -0.003843822 -0.044703616 0.027771731 0.000307542 0.043008078 0.050239208 -0.002441391 -0.001414155 -0.004033263 -0.000885142 0.001178476 -0.002640021 -0.002078479 -0.001113262 0.002799726 0.003087933 -0.000742638 0.002296011 -0.003442932 -0.002849330 -0.013492540 0.031149138 -0.003481976 0.017987772 -0.028869017 0.004906209 0.015609620 -0.001259697 -0.032373628 0.016097480 0.001988879 0.031824658 0.018218300 0.026461937 -0.002143993 0.031982241 -0.000622281 0.000823253 0.012818234 0.008393704 -0.022922667 0.000559309 -0.002228289 -0.006125816 -0.015804374 0.002125439 0.028029780 -0.018209379 -0.000292594 -0.026944877 -0.033487071 0.001928896 0.000427067 0.001918401 0.005750859 0.004664257 0.004682279 0.003603193 -0.010320604 0.005886530 0.008714217 -0.001263594 -0.000670190 -0.001504918 -0.000940129 -0.000255218 0.000795657 0.002233705 0.001218464 0.000927537 -0.003046912 0.001648260 0.002919725 0.000164556 0.050556585 0.019452614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -5287.10718118980 -5287.10719161364 -0.000010423839 -5287.10719147868 0.000000134954 -5287.10719169708 -0.000000218393 -5287.10719170776 -0.000000010683 -5287.10719171317 -0.000000005413 -5287.10719171346 -0.000000000287 -5287.10719171345 0.000000000011 -5287.10719171354 -0.000000000085 -5287.10719171 9 5.270810243540e+03 -2.164160372988e+04 6.525550033478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429302 IEndB= 429302 NGot= 402653184 MDV= 402376315 LenX= 402376315 LenY= 402240450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744432 -100.742719 -100.742345 -100.740473 -100.738017 -100.736274 -100.735611 -100.735516 -100.730370 -100.715221 -10.022039 -10.019323 -10.018566 -10.018331 -10.016767 -10.013432 -10.013133 -10.010113 -10.007600 -9.987043 -9.986524 -9.979410 -9.975245 -9.956906 -9.936651 -9.935835 -9.935701 -9.931560 -9.223320 -9.221529 -9.221167 -9.219295 -9.216902 -9.215104 -9.214487 -9.214353 -9.209291 -9.194264 -7.049554 -7.048137 -7.047762 -7.045897 -7.043303 -7.041671 -7.040906 -7.040766 -7.035640 -7.035402 -7.034407 -7.033429 -7.033029 -7.032390 -7.032081 -7.031166 -7.030187 -7.028848 -7.027918 -7.027003 -7.026443 -7.026288 -7.026008 -7.025662 -7.025240 -7.021251 -7.020370 -7.020089 -7.006292 -7.005864 -0.894201 -0.880595 -0.849294 -0.844273 -0.839471 -0.828086 -0.814856 -0.808171 -0.798767 -0.792089 -0.783547 -0.775720 -0.774201 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1.266538 1.302254 1.327686 1.345726 1.474207 5.803166 5.811264 5.817911 5.821312 5.826495 5.839621 5.841078 5.846527 5.854090 5.858196 5.861832 5.864367 5.867042 5.873593 5.878908 5.882888 5.884547 5.888852 5.890150 5.893006 5.894832 5.897971 5.902513 5.905538 5.921176 5.935749 5.953010 5.970245 5.995691 6.006614 8.638051 8.668846 8.789957 8.814256 8.834965 8.879176 8.917573 8.934948 8.950581 8.962427 22.167944 22.370916 22.402264 22.503243 22.514593 22.526273 22.549930 22.560264 22.581799 22.625600 22.629126 22.647863 22.653535 22.655375 22.668092 22.751140 22.770056 22.790279 217.522955 217.558746 217.693898 217.722318 217.747485 217.795428 217.837862 217.859066 217.865908 217.880070 137.016770 137.016817 137.016809 137.016810 137.016757 137.016812 137.016796 137.016811 137.016780 137.016806 15.955258 15.954902 15.954476 15.955076 15.954466 15.954945 15.955082 15.954490 15.954631 15.955086 15.952962 15.953308 15.953392 15.953440 15.954375 15.954040 15.955915 15.955533 21.398401 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1.78574 0.22718 0.22754 0.22851 0.88341 0.91265 0.70875 0.83480 0.94682 0.61455 0.74386 1.22398 0.97517 1.00931 1.09942 0.91612 1.79760 1.80240 1.78697 0.22733 0.22749 0.22838 0.86279 0.91722 0.72497 0.80750 0.95262 0.63243 0.74386 1.22398 0.97516 1.00937 1.09971 0.91467 1.78018 1.80235 1.80443 0.22904 0.22750 0.22665 0.63692 0.91656 0.95132 0.51506 0.95167 0.92030 1.17431 0.81375 0.74590 0.42460 0.88574 0.90223 0.81878 -0.11841 -0.19535 0.24808 1.17434 0.81374 0.75038 0.42851 0.89576 0.90674 0.79672 -0.25213 -0.10382 0.21676 1.17429 0.81374 0.74563 0.42027 0.90249 0.81855 0.89050 -0.14462 0.20537 -0.47616 1.17431 0.81379 0.74512 0.46794 0.84222 0.86944 0.90038 0.13063 -0.08864 -0.24453 1.17442 0.81377 0.73319 0.74287 0.89094 0.81258 0.84952 -0.00771 0.01334 0.24785 1.17442 0.81378 0.73314 0.74756 0.90510 0.80114 0.84587 0.04973 -0.03152 0.25474 1.17441 0.81375 0.73027 0.78498 0.89221 0.84493 0.81694 0.03613 0.24116 0.02334 1.17442 0.81374 0.73049 0.77317 0.88003 0.85186 0.81885 0.01336 0.24483 0.03544 1.17438 0.81390 0.73084 0.71351 0.88636 0.82087 0.85680 -0.05788 -0.05421 0.23218 1.17439 0.81389 0.73141 0.71557 0.78374 0.92337 0.85363 -0.04067 -0.07211 0.23170 1.17450 0.81373 0.73991 0.76726 0.82494 0.91654 0.78714 0.16337 0.11162 0.01978 1.17440 0.81393 0.75445 0.56325 0.80444 0.89757 0.90695 0.15954 0.11815 0.16326 1.17437 0.81391 0.73040 0.69192 0.89382 0.86018 0.81245 -0.04854 0.23155 -0.05417 1.17438 0.81390 0.73081 0.69062 0.88539 0.86018 0.81987 -0.04903 0.23263 -0.06182 1.17439 0.81391 0.73075 0.72788 0.78500 0.85490 0.91996 -0.03702 0.23010 -0.07638 1.17438 0.81405 0.75387 0.52255 0.81261 0.87715 0.92593 0.13389 0.09084 0.11563 1.17440 0.81413 0.75451 0.52767 0.81589 0.87539 0.91894 0.20253 0.04234 0.11560 1.17443 0.81414 0.75696 0.54479 0.81131 0.89994 0.88938 0.19409 0.15375 -0.01201 0.51298 0.23307 0.51084 0.22793 0.51448 0.24467 0.51420 0.24561 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H 0.041908 0.044824 0.056894 0.036339 0.065296 0.065900 -0.035267 0.060314 0.064442 0.071276 0.300377 0.373015 0.649942 0.389343 -0.270778 -0.293962 -0.358126 -0.336191 -0.116737 -0.114914 -0.318796 -0.355945 -0.105897 -0.096928 -0.123492 -0.220897 -0.241401 -0.226768 0.253955 0.261231 0.240853 0.240188 0.00000 6.88247654e-01 8.89154119e-01 -5.20140708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7494 2.2600 -1.3221 3.1489 -234.0284 -218.5591 -226.7843 5.9599 -0.2519 -2.3549 -7.5711 7.8982 -0.3271 5.9599 -0.2519 -2.3549 32.7035 232.2485 -31.1427 39.0182 54.2712 -9.0480 12.2709 63.8280 -6.1075 -3.4229 -11391.2673 -5448.2983 -3299.7737 252.8617 205.7962 385.5789 -235.0521 195.7140 -269.8605 -2868.5730 -2460.5950 -1517.2959 -98.2970 53.1357 104.6107 0 -5287.1071917 4.513E-9 2.562E-5 -5.6289495,5.872112,-0.2431625,4.4310263,-0.1872516,-1.7508007 C01 [X(C18H4Cl10)] 0.6882477 0.8891541 -0.5201407 @ -0.000006784 -0.000018801 -0.000000637 0.000002404 0.000009988 0.000014404 -0.000009668 0.000010349 0.000007596 0.000011076 0.000014203 -0.000011333 -0.000004794 -0.000028782 -0.000005941 -0.000029218 0.000015136 -0.000006266 0.000008010 -0.000015601 -0.000029148 0.000011409 0.000006319 -0.000020655 0.000009367 0.000001001 0.000030872 0.000035570 0.000004216 0.000000507 -0.000070508 0.000068008 -0.000003227 -0.000017332 -0.000075629 -0.000004526 0.000101314 -0.000045571 0.000010127 0.000013743 0.000063321 0.000007711 0.000026908 0.000007621 -0.000015467 0.000031652 0.000007412 -0.000021774 -0.000048526 -0.000000523 -0.000021196 -0.000031905 0.000019626 0.000008873 0.000022338 0.000016340 -0.000018089 0.000033830 -0.000000428 -0.000008689 -0.000023329 -0.000044659 0.000038577 -0.000000829 0.000011362 0.000012640 -0.000007238 0.000004521 0.000028648 -0.000010728 -0.000007735 -0.000035197 -0.000043835 -0.000004591 0.000007437 0.000019594 0.000001236 -0.000050850 0.000003516 -0.000009544 -0.000002218 -0.000013892 0.000002602 0.000032261 0.000004039 0.000000506 0.000006653 -0.000006063 -0.000006687 0.000013466 -0.000005439 0.000001569 0.000016732 -0.000004684 -0.000006784 0.000018708 570.7225999999999 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000188412 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H4Cl10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 570.7225999999999 0 1 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32241.inp" -scrdir="/scratch/" chk=000188412-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 000188412 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 35 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000055 0.032474 0.009405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.054241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4558.1362020915 368 808 368 141 141 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 32 32 32 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 0 570.7225999999999 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408760 0.000000 4.089718 5.952054 0.000000 3.921468 5.876537 5.541311 0.000000 3.217121 5.558014 5.913163 5.716465 0.000000 5.560785 3.205703 6.660211 6.492041 3.213413 0.000000 6.357762 3.602228 3.630296 6.659616 6.673353 5.549560 0.000000 5.730740 8.550867 6.413370 3.211677 8.413926 9.529051 8.319146 0.000000 5.857299 8.599374 3.213117 6.415659 8.556567 9.646655 6.151665 5.563060 0.000000 6.510594 9.632124 5.559863 5.561267 9.548040 10.784082 8.115566 3.214087 3.212452 0.000000 2.781688 4.104809 3.080302 3.068408 4.119750 4.636838 4.046006 5.321635 5.330373 6.150280 0.000000 4.113131 2.785002 3.660817 3.726478 4.653640 4.125887 3.166561 6.117762 6.076169 6.994397 1.426290 0.000000 3.037069 5.327738 2.773055 2.781185 5.301307 6.135791 4.626835 4.123819 4.120270 4.650336 1.499979 2.547443 0.000000 5.322182 3.077836 3.946468 4.157137 6.153185 5.324363 2.820389 6.016293 5.866433 6.685798 2.545084 1.499802 2.968735 0.000000 1.806263 4.602781 3.682642 3.554431 2.792144 4.094177 4.923994 6.007043 6.089283 6.953578 1.415639 2.456105 2.517454 3.836687 0.000000 4.605521 1.804524 4.639023 4.597671 4.102334 2.794099 3.472170 7.332686 7.357786 8.381872 2.442688 1.418204 3.829807 2.537431 2.799287 0.000000 3.639626 6.118701 1.799115 4.087991 6.086079 7.009215 4.506301 4.615332 2.790809 4.101453 2.545593 3.424115 1.416280 3.577716 3.423774 4.707764 0.000000 3.550691 6.089101 4.079545 1.807391 5.999902 6.939776 5.827417 2.792594 4.608933 4.098200 2.536466 3.455420 1.416527 3.682965 3.359871 4.690726 2.422801 0.000000 2.787393 4.099966 4.648610 4.497014 1.796055 2.785502 5.114801 7.261429 7.361293 8.352584 2.466253 2.857695 3.826817 4.357356 1.410816 2.443315 4.710938 4.643561 0.000000 4.102193 2.780776 5.067022 4.943480 2.790505 1.796380 4.477050 7.846778 7.927321 8.988889 2.840540 2.473438 4.339757 3.844687 2.436783 1.412818 5.241577 5.189109 1.414914 0.000000 6.266086 3.421356 3.938380 5.508779 7.003470 5.932625 1.822924 7.022987 5.859606 7.156829 3.581193 2.560080 3.896144 1.417758 4.811228 3.314145 4.043344 4.781509 5.248809 4.626845 0.000000 5.909862 3.887542 4.928573 3.691298 6.992142 6.232890 4.121698 5.288049 6.211593 6.354075 3.282508 2.530877 3.320485 1.420823 4.595675 3.531933 4.087629 3.473888 5.227763 4.786601 2.423421 0.000000 4.495449 7.359629 4.616951 2.786269 7.257639 8.340802 6.714249 1.796732 4.104417 2.787662 3.843588 4.728969 2.472175 4.690935 4.645366 6.034681 2.818632 1.411730 5.985867 6.578310 5.602381 4.300060 0.000000 4.567918 7.383762 2.784761 4.620153 7.331349 8.400036 5.591300 4.105768 1.795752 2.787658 3.849047 4.704897 2.469950 4.605728 4.692809 6.047754 1.413459 2.813222 6.039697 6.620662 4.977677 4.812144 2.449246 0.000000 4.938821 7.928109 4.101414 4.103995 7.850092 8.989025 6.606179 2.788924 2.786867 1.795467 4.354866 5.238565 2.854933 5.077359 5.193829 6.610273 2.444755 2.440905 6.582381 7.193612 5.679816 4.897911 1.415217 1.414703 0.000000 7.497037 4.419647 4.882747 6.300938 8.395797 7.214400 2.767530 7.371375 6.186854 7.313727 4.819083 3.858811 4.857033 2.474425 6.126340 4.621856 4.859527 5.530902 6.628261 5.980268 1.408123 2.820281 6.103649 5.492614 6.077095 0.000000 7.199904 4.787262 5.718196 4.776825 8.385890 7.462943 4.627077 5.726234 6.525163 6.524075 4.597843 3.835577 4.403617 2.468908 5.956335 4.778115 4.896648 4.437722 6.610323 6.103452 2.805010 1.410419 4.923828 5.342258 5.347270 2.444891 0.000000 7.905139 5.016446 5.697165 5.989386 9.009114 7.896075 4.092285 6.779795 6.510096 7.005771 5.232265 4.355595 5.066905 2.855983 6.610858 5.225283 5.236044 5.380953 7.213221 6.611757 2.434074 2.444439 5.797743 5.658567 5.919344 1.412394 1.412745 0.000000 5.574577 4.189374 5.375888 2.803602 6.692192 6.154433 4.989028 4.712954 6.577782 6.314478 3.206613 2.719446 3.247921 2.170388 4.368889 3.640247 4.298373 3.048263 5.016477 4.706100 3.415690 1.094798 3.959559 4.994047 4.845931 3.914887 2.174397 3.436099 0.000000 8.280542 5.040839 5.275333 7.352335 9.104599 7.824390 2.866523 8.299950 6.511700 7.931103 5.676485 4.729038 5.715970 3.456363 6.929691 5.380974 5.522892 6.482144 7.379773 6.696826 2.169876 3.913792 6.986480 6.093641 6.799251 1.093631 3.442417 2.185892 5.008358 0.000000 7.807259 5.609504 6.610824 4.907773 9.097256 8.234849 5.721610 5.533078 7.082644 6.598798 5.348690 4.702319 5.029121 3.454451 6.669910 5.624708 5.589883 4.765390 7.359578 6.898839 3.899590 2.172045 5.073454 5.859345 5.610837 3.439410 1.094647 2.180833 2.498934 4.353072 0.000000 8.939942 5.958346 6.574279 6.882944 10.104022 8.927645 4.939696 7.354895 7.052269 7.423324 6.302245 5.450524 6.039082 3.950892 7.690533 6.294960 6.110351 6.261666 8.308140 7.689702 3.425352 3.440421 6.513203 6.362600 6.552024 2.172469 2.183719 1.094929 4.345813 2.514510 2.522594 0.000000 C18H4Cl10 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 0 570.7225999999999 AuxInfo=1/0/N:27,28,22,26,14,21,12,11,13,16,15,17,18,20,19,24,23,25,7,2,1,3,4,6,5,9,8,10/E:(12,13)(16,17)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s13;s4s13;s5s15;s6s16s19;s7s14;s14;s8s18;s9s17;s10s23s24;s21;s22;s26s27;s22;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1365504 0.0791041 0.0686490 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= 23436 NPrTT= 110336 LenC2= 17629 LenP2D= 50133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 2.18D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 333 334 335 335 335 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5286.80513729829 -5286.78635929742 0.018778000871 -5286.79539895764 -0.009039660228 -5286.90912527822 -0.113726320576 -5287.07516253797 -0.166037259749 -5287.10115209569 -0.025989557718 -5287.10607513161 -0.004923035925 -5287.10640416652 -0.000329034909 -5287.10648132494 -0.000077158416 -5287.10648479479 -0.000003469850 -5287.10715492933 -0.000670134541 -5287.10716311591 -0.000008186576 -5287.10716089215 0.000002223758 -5287.10716354508 -0.000002652931 -5287.10716357267 -0.000000027594 -5287.10716357478 -0.000000002103 -5287.10716357495 -0.000000000175 -5287.10716357501 -0.000000000062 -5287.10716357478 0.000000000236 -5287.10716357 19 5.270810185869e+03 -2.164160329191e+04 6.525549740378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429886 IEndB= 429886 NGot= 402653184 MDV= 402375731 LenX= 402375731 LenY= 402239866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.23D-14 1.01D-09 XBig12= 6.78D+02 7.54D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.23D-14 1.01D-09 XBig12= 1.03D+02 2.08D+00. 96 vectors produced by pass 2 Test12= 3.23D-14 1.01D-09 XBig12= 1.02D+00 1.68D-01. 96 vectors produced by pass 3 Test12= 3.23D-14 1.01D-09 XBig12= 3.32D-03 6.13D-03. 95 vectors produced by pass 4 Test12= 3.23D-14 1.01D-09 XBig12= 2.05D-06 1.43D-04. 49 vectors produced by pass 5 Test12= 3.23D-14 1.01D-09 XBig12= 6.12D-10 1.52D-06. 3 vectors produced by pass 6 Test12= 3.23D-14 1.01D-09 XBig12= 1.53D-13 2.63D-08. 3 vectors produced by pass 7 Test12= 3.23D-14 1.01D-09 XBig12= 1.10D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.066 17.438 274.586 -15.137 2.147 248.730 632.521 27.941 502.896 -47.737 27.596 519.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8903.700S 2017-10-25T18:42:00.000+02:00 -100.74444 -100.74272 -100.74236 -100.74047 -100.73802 -100.73627 -100.73561 -100.73552 -100.73037 -100.71523 -10.02204 -10.01931 -10.01856 -10.01833 -10.01676 -10.01343 -10.01313 -10.01011 -10.00760 -9.98704 -9.98653 -9.97941 -9.97524 -9.95690 -9.93665 -9.93584 -9.93570 -9.93156 -9.22332 -9.22153 -9.22118 -9.21930 -9.21690 -9.21510 -9.21448 -9.21435 -9.20930 -9.19427 -7.04956 -7.04814 -7.04777 -7.04590 -7.04330 -7.04167 -7.04091 -7.04076 -7.03564 -7.03541 -7.03441 -7.03343 -7.03304 -7.03239 -7.03209 -7.03117 -7.03019 -7.02885 -7.02792 -7.02700 -7.02644 -7.02629 -7.02600 -7.02566 -7.02524 -7.02126 -7.02037 -7.02009 -7.00630 -7.00587 -0.89420 -0.88059 -0.84930 -0.84427 -0.83947 -0.82809 -0.81486 -0.80817 -0.79877 -0.79209 -0.78355 -0.77572 -0.77420 -0.73486 -0.72339 -0.69079 -0.69006 -0.68271 -0.67752 -0.61683 -0.59597 -0.58276 -0.57367 -0.56596 -0.55236 -0.51323 -0.50406 -0.50168 -0.48867 -0.47132 -0.45051 -0.44483 -0.44120 -0.43460 -0.43299 -0.42658 -0.42539 -0.41575 -0.41267 -0.40691 -0.40098 -0.39438 -0.38967 -0.38601 -0.36878 -0.36401 -0.35539 -0.35396 -0.34309 -0.33896 -0.33109 -0.32161 -0.31992 -0.31812 -0.31389 -0.31266 -0.31096 -0.30723 -0.30544 -0.30098 -0.29416 -0.29327 -0.29247 -0.28764 -0.27997 -0.27619 -0.27484 -0.25954 -0.25259 -0.24745 -0.24655 -0.24146 -0.23574 -0.10921 -0.09823 -0.09444 -0.09180 -0.09093 -0.08550 -0.06593 -0.06238 -0.05368 -0.04068 -0.03635 -0.02744 -0.00936 -0.00226 0.00358 0.01200 0.04075 0.04658 0.07001 0.09601 0.11201 0.12382 0.13331 0.14211 0.15881 0.16211 0.17394 0.17737 0.18456 0.19165 0.20592 0.21373 0.22071 0.22583 0.23237 0.23332 0.23894 0.24218 0.25128 0.26534 0.27646 0.28309 0.29676 0.30109 0.30410 0.30733 0.31458 0.32103 0.32594 0.32901 0.32961 0.33272 0.33788 0.34299 0.34601 0.34697 0.34887 0.35586 0.35796 0.36609 0.36943 0.37614 0.37976 0.38264 0.38967 0.39341 0.39900 0.40425 0.42026 0.42257 0.43336 0.43695 0.44293 0.45316 0.45951 0.46360 0.47143 0.47842 0.48319 0.49030 0.49880 0.50132 0.50294 0.51309 0.53457 0.54797 0.55703 0.56472 0.57270 0.57776 0.59095 0.59316 0.59513 0.60422 0.60699 0.61817 0.62111 0.63810 0.64026 0.64533 0.64937 0.65236 0.65610 0.66895 0.67118 0.68353 0.69007 0.69504 0.70250 0.70419 0.70850 0.71119 0.72363 0.73097 0.74295 0.75800 0.76016 0.77146 0.78625 0.78821 0.79086 0.79959 0.81357 0.82555 0.84111 0.86876 0.88336 0.89127 0.89782 0.91495 0.91669 0.92748 0.92930 0.94030 0.95525 0.96746 0.97264 0.98133 0.99420 0.99713 1.02169 1.03780 1.06845 1.08700 1.12466 1.14594 1.15504 1.17169 1.17591 1.19528 1.19649 1.22578 1.24011 1.24731 1.26655 1.30226 1.32767 1.34571 1.47422 5.80316 5.81127 5.81792 5.82132 5.82651 5.83962 5.84108 5.84653 5.85410 5.85819 5.86183 5.86436 5.86704 5.87359 5.87891 5.88288 5.88454 5.88884 5.89014 5.89300 5.89483 5.89796 5.90252 5.90554 5.92116 5.93575 5.95298 5.97026 5.99569 6.00661 8.63805 8.66884 8.78995 8.81425 8.83496 8.87917 8.91757 8.93494 8.95058 8.96242 22.16794 22.37092 22.40226 22.50325 22.51459 22.52627 22.54993 22.56026 22.58180 22.62560 22.62913 22.64786 22.65354 22.65537 22.66809 22.75114 22.77006 22.79028 217.52295 217.55875 217.69389 217.72232 217.74748 217.79543 217.83786 217.85906 217.86590 217.88007 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H 0.041924 0.044837 0.056891 0.036316 0.065319 0.065905 -0.035417 0.060306 0.064451 0.071305 0.300329 0.373262 0.649806 0.389312 -0.270726 -0.294023 -0.358154 -0.335960 -0.116845 -0.114933 -0.318621 -0.356018 -0.105813 -0.097008 -0.123636 -0.220902 -0.241360 -0.226802 0.253984 0.261230 0.240850 0.240193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.041924 0.044837 0.056891 0.036316 0.065319 0.065905 -0.035417 0.060306 0.064451 0.071305 0.300329 0.373262 0.649806 0.389312 -0.270726 -0.294023 -0.358154 -0.335960 -0.116845 -0.114933 -0.318621 -0.102034 -0.105813 -0.097008 -0.123636 0.040328 -0.000510 0.013391 0.00000 6.31925951e-01 8.12517263e-01 -6.89688006e-01 3.55066032e+02 1.74377083e+01 2.74586404e+02 -1.51369041e+01 2.14739847e+00 2.48729604e+02 -3.7048 -0.0032 -0.0017 -0.0014 1.8299 4.4864 21.1758 25.6520 28.4345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1709 25.6450 28.4341 38.9085 53.4449 59.0246 73.5069 76.0713 79.2845 80.1300 102.8755 116.1452 130.1383 152.2230 178.4130 194.3964 204.4259 204.9705 205.5223 206.3895 214.8727 217.4316 220.7811 248.2123 272.6714 306.0831 307.9116 321.8367 328.7739 329.2758 342.4741 356.2655 357.0511 365.9286 393.2498 445.4377 450.7414 497.1772 522.6426 564.9859 574.0881 587.1799 599.6609 623.7339 639.0098 642.9375 660.1152 673.4440 681.3879 712.2976 740.5799 764.1118 781.1516 790.9395 796.3511 819.9203 833.6633 874.5128 889.5585 957.5455 991.1770 1003.7187 1026.0016 1035.9764 1072.3400 1126.0044 1142.1941 1175.7637 1224.7653 1244.1390 1269.7927 1310.8799 1313.3343 1323.5574 1331.0029 1356.6309 1363.4726 1412.0373 1421.5918 1470.5684 1515.5055 1518.0837 1550.0387 1560.5169 1570.1285 1605.0721 3139.7238 3151.1031 3165.0599 3177.7426 13.9623 15.2740 26.5984 14.7621 12.0528 9.8390 28.4489 28.3213 25.6777 20.4675 24.5391 20.7945 12.3533 7.3154 10.6219 15.4308 27.9701 31.0725 31.1516 16.2709 32.8548 32.6226 19.4540 13.7406 6.6635 14.0339 16.1296 20.5432 15.6833 19.3970 27.4268 25.0202 12.4505 12.3318 11.3157 6.6227 4.3561 5.3246 12.7804 12.1688 9.4393 7.9456 12.0348 14.1767 10.1913 9.5089 8.5407 8.1163 12.0119 8.9699 4.3836 1.4439 8.6397 8.9153 9.0171 12.8343 9.7376 1.3798 11.1453 1.3683 1.3292 9.0616 6.1821 4.0864 3.3601 1.7650 6.1524 1.0604 6.4200 3.9701 1.8586 11.9848 10.3768 11.5710 12.0011 8.6427 5.6118 6.9141 2.3566 3.0812 11.9436 11.1399 11.8286 11.4345 6.2560 7.0912 1.0860 1.0909 1.0955 1.1000 0.0037 0.0059 0.0127 0.0132 0.0203 0.0202 0.0906 0.0966 0.0951 0.0774 0.1530 0.1653 0.1233 0.0999 0.1992 0.3436 0.6887 0.7691 0.7753 0.4084 0.8937 0.9087 0.5587 0.4988 0.2919 0.7747 0.9010 1.2537 0.9988 1.2391 1.8953 1.8711 0.9352 0.9729 1.0310 0.7742 0.5214 0.7755 2.0569 2.2886 1.8329 1.6141 2.5498 3.2496 2.4519 2.3159 2.1927 2.1688 3.2859 2.6814 1.4165 0.4967 3.1061 3.2860 3.3692 5.0835 3.9873 0.6217 5.1962 0.7392 0.7694 5.3787 3.8343 2.5840 2.2765 1.3185 4.7291 0.8637 5.6740 3.6207 1.7656 12.1341 10.5455 11.9428 12.5265 9.3718 6.1467 8.1222 2.8060 3.9260 16.1623 15.1260 16.7443 16.4061 9.0870 10.7636 6.3073 6.3818 6.4659 6.5445 0.1628 0.0771 0.0060 0.3067 0.4649 0.0865 0.0652 0.0696 0.1201 0.0266 0.0181 0.0848 0.0590 0.0849 0.2329 0.0849 0.0840 0.0127 0.0917 0.1010 0.0235 0.0118 0.1108 0.0321 0.4275 0.5031 0.1470 0.4814 0.0054 0.1855 0.0694 0.1750 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