Gaussian 09 GINC-KIMIK2063 CBGUSER 000280916 EM64L-G09RevD.01 24-Mar-2018 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 191.59209999999996 0 1 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31372.inp" -scrdir="/scratch/" chk=000280916.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 000280916 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 35 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 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 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 3 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 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 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 3 4 5 15 4 6 16 9 7 17 18 8 19 20 8 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 1.7569 1.5304 1.526 1.5135 1.0999 1.5287 1.5128 1.099 1.4858 1.5377 1.109 1.1102 1.5362 1.1096 1.1071 1.5329 1.1063 1.1081 1.1058 1.1071 1.4032 1.4032 1.3972 1.0891 1.3972 1.0892 1.3988 1.0887 1.3988 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 1 1 1 2 3 2 2 2 7 7 17 3 3 3 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 15 5 15 15 6 16 6 16 16 2 3 9 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 120.9702 117.1238 121.7293 116.0753 111.9367 119.7666 117.1229 122.028 115.9215 112.6557 117.3271 118.392 110.0377 121.8318 121.4008 114.6576 108.5079 108.9368 109.014 109.1811 106.2072 111.0587 110.5449 109.9446 109.9319 109.7246 105.4887 112.4608 109.2478 109.8817 109.8453 109.4472 105.7371 111.1406 109.7558 109.7173 109.9452 109.846 106.3194 120.0139 119.9999 119.9794 119.8561 119.852 120.2902 119.8552 119.8496 120.2936 120.1617 119.859 119.979 120.1628 119.8584 119.9785 119.982 120.0095 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 15 15 5 5 15 15 3 3 3 4 4 4 15 15 15 6 6 16 16 2 2 2 4 4 4 16 16 16 1 1 2 2 3 3 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 16 6 16 1 9 1 9 7 17 18 7 17 18 7 17 18 1 9 1 9 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 0.7641 143.0928 -142.077 0.2518 1.2965 -139.4853 143.6299 2.8481 4.8408 -117.28 127.5043 -66.8574 171.0218 55.8061 149.4211 27.3003 -87.9154 -1.3521 140.4855 -145.3712 -3.5335 24.2797 -98.0247 145.911 95.3257 -26.9787 -143.0431 -119.6054 118.0901 2.0258 -88.9427 90.1118 54.3372 -126.6083 126.4089 -54.5366 -35.7791 -158.018 86.4025 86.0664 -36.1724 -151.7519 -158.3106 79.4506 -36.129 -55.4581 -177.2938 66.2266 67.2013 -54.6344 -171.114 -177.2179 60.9464 -55.5331 62.8343 -175.4404 -58.7754 -175.2655 -53.5401 63.1249 -59.5929 62.1324 178.7974 179.6277 0.1019 0.5731 -178.9527 -179.6223 -0.0857 -0.5675 178.969 -0.1884 -179.9792 179.3353 -0.4555 0.1772 179.9722 -179.3573 0.4378 -0.202 -179.9722 179.5886 -0.1816 0.2076 179.9778 -179.5872 0.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6558 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00597 0.00908 0.01119 0.01609 0.01672 0.01722 0.02071 0.02082 0.02097 0.02105 0.02107 0.02115 0.02116 0.02122 0.02622 0.02755 0.03144 0.03693 0.03766 0.04185 0.04783 0.04858 0.05323 0.05733 0.06450 0.06539 0.07959 0.08122 0.08270 0.08490 0.08845 0.09314 0.09945 0.10689 0.11613 0.12143 0.14551 0.15983 0.15999 0.16000 0.16000 0.16026 0.16379 0.18303 0.19045 0.21083 0.22001 0.22008 0.22883 0.23639 0.24984 0.25078 0.27906 0.28095 0.28323 0.29792 0.30427 0.32135 0.32601 0.32666 0.32702 0.32901 0.32934 0.33006 0.33042 0.33385 0.33695 0.33840 0.34780 0.34909 0.34951 0.34958 0.34990 0.35859 0.41641 0.41673 0.45278 0.45862 0.45882 0.50162 RFO step: Lambda=-3.76773033D-07. 1 2 3 0.00163447 0.00000163 0.00000000 0.00000220 0.00000190 0.00000190 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.58836 2.94957 2.88352 2.89623 2.07585 2.89932 2.89832 2.07374 2.83477 2.93631 2.09446 2.09371 2.92721 2.09306 2.08945 2.91757 2.09187 2.08881 2.09196 2.09607 2.67971 2.67988 2.66823 2.07145 2.66773 2.07150 2.67341 2.07069 2.67369 2.07069 2.07084 2.09424 2.02125 2.18603 1.96655 1.97880 2.07593 2.02456 2.15351 1.97535 2.00626 2.04949 2.05254 1.91916 2.12407 2.12124 2.01582 1.86139 1.91350 1.88740 1.91653 1.86222 1.95797 1.91430 1.90010 1.89952 1.92160 1.86822 1.95111 1.89462 1.92093 1.92517 1.90005 1.87029 1.92939 1.91139 1.91492 1.92116 1.91565 1.87042 2.10335 2.10071 2.07893 2.10296 2.08120 2.09902 2.10305 2.08034 2.09979 2.09548 2.09384 2.09386 2.09552 2.09400 2.09367 2.09042 2.09639 2.09638 -0.03551 2.47265 -2.51385 -0.00570 -0.01700 -2.47064 2.51842 0.06479 0.15076 -1.94672 2.32660 -1.10733 3.07837 1.06850 2.64405 0.54657 -1.46329 0.02701 2.48110 -2.52604 -0.07195 0.44418 -1.66894 2.57540 1.66911 -0.44401 -2.48285 -2.07033 2.09973 0.06088 -1.57810 1.54245 0.92048 -2.24215 2.20490 -0.95774 -0.67752 -2.80500 1.43628 1.40572 -0.72176 -2.76368 -2.85178 1.30393 -0.73799 -0.97644 -3.09611 1.13866 1.14517 -0.97450 -3.02291 -3.09537 1.06815 -0.98026 1.10970 -3.05959 -1.00497 -3.06367 -0.94978 1.10485 -1.01615 1.09774 -3.13082 3.12653 -0.01148 0.00572 -3.13229 -3.12539 0.01193 -0.00455 3.13277 -0.00433 3.14031 3.13364 -0.00491 0.00199 3.14106 -3.13528 0.00379 0.00169 -3.14004 3.14024 -0.00149 -0.00053 3.14120 -3.13960 0.00213 -0.00011 -0.00015 0.00000 0.00008 0.00001 -0.00003 0.00012 0.00000 0.00012 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00002 0.00005 0.00010 0.00001 0.00008 0.00001 0.00004 0.00002 0.00006 0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00006 0.00004 0.00002 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00104 -0.00057 -0.00016 -0.00015 0.00005 -0.00015 -0.00010 0.00001 0.00020 -0.00008 0.00002 0.00010 -0.00002 0.00007 0.00010 0.00002 0.00006 0.00009 0.00001 0.00011 0.00002 0.00006 0.00009 0.00000 0.00007 0.00000 0.00005 0.00003 0.00006 0.00003 0.00001 0.00035 0.00013 -0.00001 0.00015 -0.00042 0.00009 0.00042 -0.00012 0.00038 -0.00048 -0.00013 -0.00025 -0.00040 0.00053 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0.00001 -0.00015 0.00004 -0.00005 0.00014 0.00016 -0.00004 0.00004 -0.00015 3.58762 2.94849 2.88350 2.89632 2.07592 2.89929 2.89869 2.07374 2.83507 2.93635 2.09451 2.09369 2.92719 2.09302 2.08952 2.91743 2.09194 2.08881 2.09205 2.09617 2.67970 2.67995 2.66844 2.07148 2.66787 2.07152 2.67346 2.07074 2.67381 2.07074 2.07089 2.09473 2.02112 2.18617 1.96664 1.97834 2.07599 2.02508 2.15348 1.97578 2.00560 2.04937 2.05217 1.91879 2.12475 2.12192 2.01557 1.86155 1.91337 1.88766 1.91667 1.86204 1.95817 1.91458 1.90021 1.89983 1.92099 1.86791 1.95102 1.89500 1.92109 1.92475 1.90018 1.87013 1.93019 1.91149 1.91450 1.92114 1.91538 1.87018 2.10343 2.10061 2.07896 2.10294 2.08122 2.09901 2.10304 2.08030 2.09983 2.09551 2.09385 2.09382 2.09553 2.09403 2.09362 2.09038 2.09641 2.09640 -0.03555 2.47224 -2.51357 -0.00578 -0.01575 -2.46953 2.51913 0.06534 0.15192 -1.94585 2.32766 -1.10677 3.07864 1.06896 2.64500 0.54723 -1.46245 0.02666 2.48049 -2.52572 -0.07189 0.44264 -1.67119 2.57330 1.66787 -0.44596 -2.48466 -2.07193 2.09743 0.05873 -1.57988 1.54058 0.91889 -2.24383 2.20340 -0.95933 -0.67811 -2.80526 1.43589 1.40535 -0.72180 -2.76384 -2.85213 1.30391 -0.73813 -0.97469 -3.09491 1.14033 1.14761 -0.97262 -3.02056 -3.09346 1.06950 -0.97845 1.10902 -3.05965 -1.00547 -3.06421 -0.94970 1.10448 -1.01706 1.09745 -3.13156 3.12589 -0.01184 0.00517 -3.13256 -3.12475 0.01232 -0.00399 3.13307 -0.00398 3.14056 3.13372 -0.00493 0.00162 3.14081 -3.13539 0.00379 0.00154 -3.14000 3.14019 -0.00134 -0.00037 3.14117 -3.13956 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000029 0.006913 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.169223e-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 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 3 4 5 15 4 6 16 9 7 17 18 8 19 20 8 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 1.8989 1.5608 1.5259 1.5326 1.0985 1.5343 1.5337 1.0974 1.5001 1.5538 1.1083 1.1079 1.549 1.1076 1.1057 1.5439 1.107 1.1054 1.107 1.1092 1.418 1.4181 1.412 1.0962 1.4117 1.0962 1.4147 1.0958 1.4149 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 5 2 2 4 4 6 1 1 1 2 3 2 2 2 7 7 17 3 3 3 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 15 5 15 15 6 16 6 16 16 2 3 9 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 119.9911 115.8092 125.2502 112.675 113.3768 118.9418 115.9989 123.3867 113.1793 114.9502 117.4271 117.602 109.9599 121.7003 121.5383 115.4981 106.6498 109.6353 108.1403 109.809 106.6972 112.1836 109.6816 108.8676 108.8347 110.0993 107.0409 111.7904 108.5535 110.0611 110.3042 108.865 107.1599 110.5462 109.5148 109.7166 110.0743 109.7584 107.167 120.5133 120.362 119.1138 120.4908 119.2437 120.2651 120.496 119.1947 120.3088 120.0624 119.968 119.9694 120.0643 119.9771 119.9584 119.772 120.1141 120.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 15 15 5 5 15 15 3 3 3 4 4 4 15 15 15 6 6 16 16 2 2 2 4 4 4 16 16 16 1 1 2 2 3 3 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 16 6 16 1 9 1 9 7 17 18 7 17 18 7 17 18 1 9 1 9 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -2.0344 141.6721 -144.0329 -0.3263 -0.9741 -141.557 144.2948 3.7119 8.6381 -111.5386 133.3044 -63.4455 176.3778 61.2208 151.4932 31.3164 -83.8405 1.5475 142.1566 -144.7313 -4.1221 25.4497 -95.6232 147.5594 95.6332 -25.4398 -142.2571 -118.6213 120.3057 3.4884 -90.4185 88.3759 52.7398 -128.4658 126.3313 -54.8743 -38.8188 -160.7144 82.2925 80.5416 -41.354 -158.3471 -163.395 74.7095 -42.2836 -55.9458 -177.3941 65.2407 65.6135 -55.8348 -173.2 -177.3515 61.2002 -56.165 63.5813 -175.3019 -57.5804 -175.5352 -54.4184 63.3031 -58.221 62.8959 -179.3826 179.137 -0.6576 0.3276 -179.467 -179.0717 0.6834 -0.2605 179.4946 -0.2481 179.9264 179.5444 -0.2811 0.1138 179.9693 -179.6385 0.217 0.0971 -179.9108 179.9225 -0.0853 -0.0303 179.9776 -179.8858 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.59209999999996 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806528 0.000000 2.824480 1.530361 0.000000 1.756856 1.525975 1.528723 0.000000 3.140555 1.513510 2.648874 2.654912 0.000000 3.177461 2.632338 1.512769 2.660520 3.060332 0.000000 3.296829 2.568487 2.946001 3.310424 1.537699 2.531453 0.000000 3.835565 2.885474 2.513647 3.514010 2.552530 1.536191 1.532904 0.000000 2.661412 2.632116 2.629000 1.485838 3.920001 3.924891 4.773129 4.938003 0.000000 3.450902 3.205573 3.737153 2.502463 4.311925 5.106046 5.456892 5.893238 1.403161 0.000000 3.462557 3.740328 3.200484 2.502284 5.103694 4.318996 5.743548 5.609622 1.403158 2.430091 0.000000 4.649861 4.539076 4.925315 3.783971 5.693596 6.315119 6.847249 7.213736 2.423431 1.397206 2.799894 0.000000 4.658437 4.930139 4.532893 3.783841 6.312617 5.699617 7.077113 6.984679 2.423413 2.799871 1.397201 2.422610 0.000000 5.151261 5.255737 5.249672 4.284385 6.561305 6.565398 7.553265 7.686396 2.798571 2.423399 2.423413 1.398818 1.398825 0.000000 3.718212 1.099923 2.255370 2.239188 2.178160 3.529206 3.468876 3.744587 2.807114 3.030899 3.921378 4.230840 4.906337 5.033961 0.000000 3.737767 2.254604 1.098974 2.239096 3.545160 2.185629 3.935069 3.272735 2.798164 3.907348 3.024649 4.890264 4.220780 5.019534 2.532858 0.000000 4.233902 2.141554 3.336395 3.550435 1.109013 3.768223 2.169243 3.012628 4.674971 4.907745 5.869246 6.229372 7.009673 7.164495 2.328581 4.032985 0.000000 2.977405 2.147983 3.403665 2.901381 1.110193 3.888164 2.172285 3.472384 4.000671 4.134811 5.300929 5.497933 6.418444 6.502522 2.699193 4.338075 1.774749 0.000000 2.695744 3.211814 2.167465 2.778315 3.538850 1.109620 2.839741 2.180216 3.999490 5.235419 4.290537 6.415052 5.672697 6.600022 4.220303 2.916925 4.429822 4.128814 0.000000 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10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74381 1.22405 0.97432 1.01028 1.07997 0.94387 1.80219 1.80228 1.78451 0.22707 0.22744 0.22855 0.91928 0.91653 0.69433 0.91475 0.96243 0.56595 1.17423 0.81418 0.72909 0.53127 0.89648 0.86248 0.89057 0.08272 0.03607 0.16459 1.17423 0.81417 0.72890 0.53565 0.89920 0.85643 0.89352 0.08034 0.04985 0.13923 1.17422 0.81390 0.71721 0.71177 0.89750 0.97901 0.74853 0.12459 0.21901 -0.03727 1.17426 0.81423 0.72416 0.62108 0.86775 0.89115 0.91284 0.09489 0.16479 0.16803 1.17425 0.81424 0.72303 0.64010 0.85720 0.89561 0.92366 0.06472 0.16018 0.20443 1.17428 0.81425 0.72299 0.61966 0.88731 0.86769 0.90872 0.18731 0.07434 0.19725 1.17429 0.81426 0.72539 0.61232 0.88128 0.86952 0.90862 0.11783 0.08317 0.19767 1.17434 0.81384 0.75521 0.36627 0.89669 0.93060 0.78363 -0.23385 -0.26464 0.19538 1.17436 0.81398 0.75282 0.54235 0.93046 0.93551 0.76263 0.07372 0.19183 0.22914 1.17436 0.81398 0.75286 0.54237 0.93076 0.93506 0.76284 0.07396 0.18979 0.23125 1.17438 0.81411 0.75570 0.51129 0.92653 0.93595 0.76026 0.01873 0.09197 0.24358 1.17438 0.81411 0.75562 0.51174 0.92656 0.93634 0.75986 0.01856 0.09700 0.23895 1.17439 0.81414 0.75610 0.52012 0.94259 0.91621 0.76084 0.14900 -0.02842 0.23770 0.51568 0.23636 0.51591 0.23394 0.51452 0.27543 0.51089 0.27759 0.50988 0.27256 0.51554 0.27108 0.51643 0.27291 0.51259 0.25787 0.51589 0.27997 0.51515 0.28129 0.51872 0.23155 0.51859 0.23117 0.51953 0.25027 0.51953 0.25021 0.51938 0.24772 -0.0940 -0.1604 1.6209 1.6315 -83.2133 -84.2091 -94.9958 0.0820 0.0674 1.2947 4.2595 3.2636 -7.5231 0.0820 0.0674 1.2947 -67.2278 -4.3615 33.1307 -21.2074 -0.9431 14.0458 -1.5925 -0.6176 12.7382 -1.4751 -3194.1726 -635.8837 -470.3705 2.9042 2.3374 -5.1022 3.9249 31.1091 0.7726 -634.8253 -684.8985 -192.9944 14.3747 10.9236 -0.8749 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 0 191.59209999999996 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933149 0.000000 2.942679 1.560844 0.000000 1.898879 1.525892 1.534255 0.000000 3.313717 1.532621 2.678936 2.716012 0.000000 3.283012 2.665610 1.533727 2.701121 3.069551 0.000000 3.442655 2.610294 2.989360 3.384821 1.553830 2.542006 0.000000 3.980027 2.940126 2.558481 3.583000 2.564980 1.549014 1.543914 0.000000 2.792985 2.642772 2.648006 1.500095 3.991165 3.983021 4.859797 5.016452 0.000000 3.596802 3.223253 3.772450 2.534018 4.397765 5.175207 5.557949 5.983128 1.418041 0.000000 3.573224 3.777798 3.237724 2.532184 5.189562 4.400376 5.846951 5.706837 1.418132 2.445158 0.000000 4.791996 4.577491 4.979623 3.831785 5.793301 6.404391 6.963543 7.319908 2.456900 1.411968 2.824558 0.000000 4.773570 4.984041 4.587514 3.830367 6.415654 5.795565 7.196366 7.095593 2.456809 2.824575 1.411699 2.447655 0.000000 5.283791 5.312020 5.314167 4.340161 6.672417 6.668161 7.680839 7.804635 2.840175 2.448741 2.448664 1.414706 1.414858 0.000000 3.823302 1.098493 2.266249 2.197130 2.211700 3.558592 3.524887 3.807316 2.751191 2.977215 3.895345 4.201689 4.896316 5.024444 0.000000 3.836794 2.267623 1.097375 2.209881 3.560025 2.230806 3.978245 3.328471 2.765243 3.886963 3.016234 4.890578 4.231352 5.034756 2.520146 0.000000 4.404665 2.133249 3.305764 3.574773 1.108340 3.713408 2.171447 2.962970 4.708950 4.974585 5.905279 6.308450 7.066437 7.241825 2.353897 3.977241 0.000000 3.218223 2.172018 3.472964 3.024758 1.107941 3.940267 2.192884 3.502559 4.138816 4.280245 5.456057 5.654868 6.590489 6.676902 2.712767 4.382733 1.778083 0.000000 2.740720 3.212350 2.173328 2.807853 3.523121 1.107599 2.816448 2.175776 4.063641 5.306038 4.392219 6.511925 5.790509 6.718323 4.217170 2.956365 4.367785 4.168669 0.000000 4.225158 3.518121 2.161403 3.512686 4.048897 1.105688 3.503192 2.190694 4.580291 5.850153 4.716629 6.967478 6.046228 7.053913 4.243209 2.355571 4.538594 4.987288 1.779636 0.000000 4.416229 3.512680 4.030204 4.440459 2.175861 3.506214 1.106970 2.189785 5.888703 6.472474 6.927767 7.882482 8.260632 8.681597 4.282032 4.959966 2.370412 2.610796 3.795052 4.352404 0.000000 2.812198 3.054307 3.294357 3.361019 2.194194 2.752778 1.105352 2.170041 4.821459 5.560705 5.758094 6.948630 7.107338 7.624475 4.083590 4.372085 3.067537 2.427375 2.571814 3.777874 1.780225 0.000000 4.595765 4.017947 3.507982 4.508851 3.522287 2.184166 2.186880 1.107018 5.948997 6.978920 6.535597 8.309673 7.940495 8.734182 4.912351 4.230343 3.898984 4.348665 2.478118 2.531285 2.495925 2.527538 0.000000 4.831748 3.110950 2.850740 4.064468 2.790144 2.188390 2.184448 1.109191 5.387510 6.267462 6.085511 7.567857 7.417891 8.074900 3.712766 3.353650 2.774699 3.850147 3.092733 2.503146 2.549034 3.090127 1.783434 0.000000 3.653662 3.009461 3.981642 2.735929 3.890340 5.327752 5.197970 5.864341 2.175121 1.096165 3.436279 2.180680 3.920712 3.443756 2.701047 4.278334 4.387096 3.582410 5.504074 6.128966 5.991840 5.247918 6.881839 6.117625 0.000000 3.611793 3.992027 3.032659 2.732021 5.347054 3.900641 5.731899 5.352545 2.174691 3.435953 1.096190 3.920721 2.180928 3.444029 4.299003 2.763179 6.098969 5.756064 3.816575 4.038340 6.834597 5.611957 6.059650 5.781495 4.337260 0.000000 5.585712 5.275822 5.885625 4.709544 6.357548 7.328320 7.636802 8.125121 3.448225 2.177159 3.920316 1.095760 3.441092 2.179639 4.786270 5.827744 6.781743 6.092232 7.460361 7.939728 8.479206 7.643952 9.140577 8.331362 2.511792 5.016473 0.000000 5.557576 5.894157 5.289726 4.707641 7.342770 6.365217 8.011184 7.763949 3.448210 3.920333 2.177016 3.440993 1.095760 2.179659 5.842591 4.825602 8.000107 7.580587 6.316374 6.461499 9.096291 7.898977 8.538141 8.088626 5.016462 2.512409 4.347054 0.000000 6.324228 6.381403 6.383031 5.435992 7.737277 7.733794 8.772587 8.889155 3.936016 3.442008 3.441890 2.181261 2.181395 1.095841 6.031287 6.040696 8.272531 7.712728 7.777726 8.072985 9.766473 8.712473 9.817188 9.136406 4.350084 4.350429 2.511890 2.511856 0.000000 1.3556525 0.3571656 0.3506061 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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6527 LenP2D= 21834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -963.334931587524 -963.411592203048 -0.076660615524 -963.607802817881 -0.196210614833 -963.607912279049 -0.000109461167 -963.616248021174 -0.008335742126 -963.616871548288 -0.000623527113 -963.616892977240 -0.000021428952 -963.616895139383 -0.000002162143 -963.617020362197 -0.000125222814 -963.617020800081 -0.000000437884 -963.617020742719 0.000000057363 -963.617020860713 -0.000000117995 -963.617020863209 -0.000000002495 -963.617020863455 -0.000000000246 -963.617020863490 -0.000000000035 -963.617020863477 0.000000000013 -963.617020863 16 9.602139730069e+02 -4.233487481071e+03 1.323964249554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69649281e-02 -6.31072737e-02 6.37708775e-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 17 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 0.011805265 0.005315285 -0.049005124 -0.004916807 0.009160478 0.008608553 -0.004159628 -0.012403424 0.006138108 -0.007907954 -0.003464225 0.037400547 0.003727483 0.010078814 -0.001301979 0.006351459 -0.008768414 -0.003918998 0.009292930 0.002457655 -0.008005086 0.007711942 -0.003046732 -0.000511212 0.005552399 -0.000669608 0.006006960 0.001729705 0.004417842 0.000091900 0.001785382 -0.004317066 -0.000909847 -0.004716032 0.009529296 0.001179011 -0.004626629 -0.009544016 -0.001039367 -0.010456878 -0.000145695 0.000931237 -0.003622457 -0.003328497 -0.002432059 -0.003676723 0.004032094 -0.001363353 -0.000806433 -0.001846596 0.000012973 0.000746557 0.000441358 0.001117574 0.000978024 0.002059108 0.000198625 -0.000867700 0.000999276 0.001100326 0.000551042 0.000711020 0.001086057 0.000023407 -0.001706625 0.001998448 0.000895354 -0.000255808 -0.000894537 -0.000730093 0.000476365 0.001692826 0.002974624 0.003483395 0.000641460 0.003021358 -0.003505558 -0.000116283 -0.002768932 0.004065010 0.000807840 -0.002763054 -0.004143227 -0.000145445 -0.005127613 -0.000081503 0.000630844 0.049005124 0.008000644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.627275427761 -963.627301919715 -0.000026491954 -963.627301274723 0.000000644992 -963.627302403325 -0.000001128602 -963.627302419556 -0.000000016230 -963.627302423930 -0.000000004374 -963.627302424477 -0.000000000547 -963.627302424496 -0.000000000019 -963.627302424502 -0.000000000006 -963.627302425 9 9.595604822042e+02 -4.196885492400e+03 1.306097792886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 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0.32156 2.62084 0.03920 -0.04146 0.39034 -0.72532 -0.27115 -0.03576 -0.01018 -0.42823 0.15313 -0.07002 -0.12345 0.39255 -0.12531 0.06197 -0.15191 0.37228 0.50287 -0.11283 -0.29638 -0.20495 0.92434 -0.97756 -1.13521 3.46388 -0.57687 0.39871 -0.05093 0.64507 0.38613 0.12575 -0.03129 -0.39863 -0.22334 -0.05514 -0.48858 -0.46728 -0.58318 0.42942 0.43461 0.50136 0.29133 -0.12547 -0.43151 0.55407 -0.18542 0.07275 0.34539 -2.13606 -0.95405 -0.19695 -0.72279 -1.04994 -0.03443 -0.79297 -0.03434 3.25813 0.46706 0.26383 -0.43879 -0.08567 -0.08013 -2.16912 0.00424 -0.02309 -0.02007 -0.00170 -0.08985 0.06130 -0.09343 -0.00202 0.00269 0.05865 0.00124 0.00171 0.02708 0.00345 0.00821 -0.09357 -0.02467 0.00058 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74383 1.22402 0.97457 1.01089 1.08010 0.94746 1.80175 1.80220 1.78337 0.22760 0.22788 0.22938 0.90769 0.91031 0.67025 0.95070 0.98799 0.62216 1.17427 0.81419 0.73001 0.55045 0.89559 0.85041 0.88556 0.08095 0.04279 0.15180 1.17428 0.81417 0.73024 0.55211 0.89545 0.84539 0.88679 0.08117 0.05538 0.14027 1.17442 0.81385 0.71783 0.76044 0.88440 0.96544 0.69172 0.07528 0.18856 -0.00182 1.17429 0.81424 0.72457 0.63358 0.85622 0.88896 0.91296 0.09292 0.17054 0.15494 1.17428 0.81424 0.72371 0.64643 0.84567 0.89258 0.92605 0.06694 0.15764 0.19995 1.17430 0.81426 0.72331 0.62859 0.88223 0.86342 0.90891 0.17559 0.07309 0.19440 1.17431 0.81427 0.72487 0.62149 0.87711 0.86592 0.90670 0.11719 0.08343 0.19554 1.17438 0.81390 0.75453 0.39122 0.88815 0.92288 0.78204 -0.22603 -0.26286 0.19399 1.17440 0.81400 0.75298 0.55929 0.92289 0.93000 0.75586 0.07671 0.18554 0.23307 1.17440 0.81400 0.75309 0.55819 0.92332 0.93044 0.75497 0.07575 0.18353 0.23284 1.17442 0.81414 0.75543 0.52355 0.91777 0.92961 0.75737 0.02019 0.08915 0.24643 1.17442 0.81414 0.75538 0.52412 0.91799 0.93022 0.75660 0.02007 0.09335 0.24244 1.17443 0.81416 0.75650 0.53444 0.93724 0.90846 0.75300 0.14471 -0.02645 0.23963 0.51605 0.24279 0.51637 0.23865 0.51424 0.28578 0.51132 0.27611 0.50973 0.26894 0.51547 0.27667 0.51562 0.27716 0.51297 0.25884 0.51491 0.28195 0.51418 0.28619 0.51539 0.23868 0.51517 0.23821 0.51591 0.25656 0.51590 0.25649 0.51578 0.25436 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 Cl 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 -0.102136 -0.176023 -0.175258 -0.270120 -0.423234 -0.447488 -0.438099 -0.380839 0.567797 -0.404740 -0.400539 -0.228055 -0.228728 -0.236127 0.241162 0.244977 0.199977 0.212568 0.221336 0.207852 0.207221 0.228184 0.203135 0.199630 0.245926 0.246627 0.227528 0.227605 0.229861 0.00000 -1.01380366e-01 -6.46973490e-02 8.33146837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2577 -0.1644 2.1176 2.1396 -81.6032 -84.0839 -96.3750 0.1178 0.1157 1.4015 5.7508 3.2701 -9.0209 0.1178 0.1157 1.4015 -67.9361 -2.7195 41.2699 -21.2999 -0.6002 16.6293 -1.2220 -0.3241 15.0122 -1.5091 -3261.5735 -638.1988 -524.6173 1.9184 6.0405 -5.8575 1.2651 41.5873 -0.8239 -648.3896 -713.2558 -203.4734 14.7418 12.7555 -2.0342 0 -963.6273024 5.767E-9 6.394E-5 4.2755824,2.4312534,-6.7068357,0.0875935,0.086037,1.0419722 C01 [X(C13H15Cl1)] -0.1013804 -0.0646973 0.8331468 @ -0.000009909 -0.000043457 0.000111708 0.000049687 -0.000300208 -0.000099030 -0.000151674 0.000358408 0.000082318 0.000068986 0.000003945 -0.000072943 0.000023972 0.000086333 0.000020047 0.000055817 -0.000037308 -0.000015646 -0.000001818 -0.000008030 -0.000006062 -0.000051415 0.000033456 -0.000082896 -0.000075137 0.000041438 -0.000043837 0.000077863 -0.000007579 0.000020385 0.000042492 -0.000029285 0.000004826 -0.000061395 0.000017165 -0.000019863 -0.000026046 -0.000036454 -0.000014194 -0.000042678 0.000013949 0.000028683 0.000007020 0.000021348 0.000008634 0.000037037 -0.000052521 -0.000011723 -0.000009063 0.000029386 -0.000008473 -0.000012685 -0.000006189 0.000002355 0.000002764 -0.000044915 0.000031159 0.000041418 -0.000000053 0.000033069 0.000032893 -0.000026772 -0.000010446 0.000012282 -0.000006934 -0.000006589 0.000027993 -0.000002773 0.000001066 -0.000003307 0.000002627 0.000026656 0.000006348 0.000011048 -0.000005839 0.000014482 -0.000012395 0.000020269 -0.000016008 0.000016739 -0.000010102 -0.000015245 -0.000019172 0.000014371 -0.000024674 -0.000001801 0.000002093 191.59209999999996 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000280916 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.59209999999996 0 1 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31851.inp" -scrdir="/scratch/" chk=000280916-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 000280916 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 35 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 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 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 3 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 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| 0.000283 0.000054 0.007455 0.002776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.924788e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.5999230358 178 408 178 55 55 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 29 29 29 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 0 191.59209999999996 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933149 0.000000 2.942679 1.560843 0.000000 1.898878 1.525893 1.534255 0.000000 3.313716 1.532621 2.678936 2.716013 0.000000 3.283012 2.665609 1.533728 2.701121 3.069551 0.000000 3.442654 2.610294 2.989361 3.384821 1.553829 2.542007 0.000000 3.980027 2.940126 2.558482 3.583001 2.564979 1.549014 1.543915 0.000000 2.792985 2.642772 2.648006 1.500095 3.991166 3.983021 4.859797 5.016453 0.000000 3.596803 3.223254 3.772450 2.534018 4.397766 5.175207 5.557949 5.983129 1.418041 0.000000 3.573224 3.777798 3.237724 2.532184 5.189562 4.400376 5.846951 5.706837 1.418132 2.445158 0.000000 4.791996 4.577491 4.979623 3.831785 5.793302 6.404391 6.963543 7.319908 2.456900 1.411967 2.824557 0.000000 4.773570 4.984041 4.587514 3.830366 6.415654 5.795565 7.196366 7.095593 2.456809 2.824575 1.411699 2.447654 0.000000 5.283791 5.312020 5.314167 4.340161 6.672417 6.668161 7.680838 7.804636 2.840175 2.448741 2.448664 1.414706 1.414859 0.000000 3.823301 1.098493 2.266250 2.197130 2.211701 3.558593 3.524887 3.807317 2.751190 2.977214 3.895345 4.201689 4.896316 5.024443 0.000000 3.836794 2.267623 1.097375 2.209881 3.560025 2.230805 3.978245 3.328471 2.765244 3.886964 3.016235 4.890578 4.231353 5.034756 2.520146 0.000000 4.404665 2.133249 3.305764 3.574773 1.108340 3.713408 2.171446 2.962969 4.708950 4.974585 5.905279 6.308451 7.066437 7.241825 2.353898 3.977241 0.000000 3.218223 2.172018 3.472965 3.024759 1.107942 3.940267 2.192883 3.502560 4.138816 4.280245 5.456057 5.654867 6.590489 6.676902 2.712767 4.382733 1.778083 0.000000 2.740720 3.212350 2.173328 2.807853 3.523121 1.107600 2.816448 2.175777 4.063642 5.306039 4.392219 6.511925 5.790509 6.718323 4.217170 2.956366 4.367785 4.168669 0.000000 4.225158 3.518121 2.161403 3.512686 4.048897 1.105688 3.503193 2.190695 4.580291 5.850153 4.716629 6.967478 6.046228 7.053913 4.243210 2.355571 4.538594 4.987289 1.779636 0.000000 4.416229 3.512680 4.030204 4.440459 2.175860 3.506214 1.106970 2.189785 5.888703 6.472474 6.927767 7.882482 8.260632 8.681597 4.282032 4.959966 2.370411 2.610797 3.795051 4.352405 0.000000 2.812198 3.054307 3.294357 3.361019 2.194194 2.752778 1.105351 2.170041 4.821460 5.560706 5.758094 6.948630 7.107338 7.624475 4.083590 4.372085 3.067537 2.427376 2.571814 3.777875 1.780225 0.000000 4.595765 4.017947 3.507982 4.508851 3.522286 2.184165 2.186881 1.107017 5.948996 6.978920 6.535597 8.309672 7.940495 8.734182 4.912351 4.230343 3.898983 4.348665 2.478118 2.531286 2.495925 2.527537 0.000000 4.831748 3.110950 2.850740 4.064468 2.790144 2.188390 2.184449 1.109191 5.387511 6.267463 6.085511 7.567857 7.417891 8.074900 3.712766 3.353649 2.774699 3.850147 3.092733 2.503147 2.549034 3.090128 1.783434 0.000000 3.653661 3.009461 3.981641 2.735929 3.890340 5.327752 5.197970 5.864341 2.175121 1.096165 3.436279 2.180680 3.920712 3.443756 2.701047 4.278334 4.387096 3.582409 5.504074 6.128966 5.991840 5.247918 6.881838 6.117625 0.000000 3.611793 3.992027 3.032659 2.732021 5.347054 3.900641 5.731898 5.352545 2.174691 3.435953 1.096191 3.920720 2.180928 3.444030 4.299002 2.763179 6.098969 5.756064 3.816575 4.038340 6.834597 5.611956 6.059649 5.781494 4.337260 0.000000 5.585712 5.275822 5.885625 4.709544 6.357549 7.328320 7.636802 8.125121 3.448225 2.177159 3.920316 1.095760 3.441092 2.179639 4.786270 5.827744 6.781743 6.092232 7.460361 7.939728 8.479206 7.643952 9.140577 8.331362 2.511792 5.016473 0.000000 5.557576 5.894157 5.289725 4.707640 7.342770 6.365216 8.011184 7.763949 3.448210 3.920333 2.177016 3.440993 1.095760 2.179659 5.842591 4.825602 8.000106 7.580587 6.316374 6.461498 9.096291 7.898977 8.538140 8.088626 5.016462 2.512410 4.347054 0.000000 6.324227 6.381403 6.383030 5.435992 7.737277 7.733793 8.772587 8.889155 3.936015 3.442007 3.441889 2.181261 2.181395 1.095840 6.031287 6.040696 8.272531 7.712728 7.777727 8.072985 9.766472 8.712473 9.817188 9.136405 4.350083 4.350428 2.511890 2.511856 0.000000 C13H15Cl 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 0 191.59209999999996 AuxInfo=1/0/N:14,12,13,7,8,10,11,5,6,9,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:29ClCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2s3;s2;s3;s5;s6s7;s4;s9;s9;s10;s11;s12s13;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3556526 0.3571655 0.3506061 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= 7021 NPrTT= 34791 LenC2= 6527 LenP2D= 21834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -963.366709845917 -963.428798350863 -0.062088504945 -963.614825766910 -0.186027416048 -963.615855124008 -0.001029357098 -963.626183026747 -0.010327902739 -963.627122695729 -0.000939668982 -963.627149577298 -0.000026881569 -963.627153707208 -0.000004129910 -963.627297264607 -0.000143557399 -963.627297605837 -0.000000341230 -963.627297592092 0.000000013745 -963.627297729098 -0.000000137007 -963.627297732291 -0.000000003193 -963.627297732496 -0.000000000205 -963.627297732546 -0.000000000049 -963.627297732530 0.000000000015 -963.627297733 16 9.595605708014e+02 -4.196885631148e+03 1.306097839578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.59D+02 9.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 5.43D+01 1.81D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.53D-01 7.27D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 5.21D-05 8.66D-04. 50 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.32D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.16D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 5.25D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.051 -0.514 133.940 5.729 2.810 102.465 288.474 -1.465 258.788 18.006 8.022 188.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426.300S 2018-03-24T06:59:04.000+01:00 -100.67908 -9.96244 -9.92106 -9.91311 -9.91288 -9.91132 -9.91037 -9.91026 -9.90925 -9.90899 -9.89575 -9.89232 -9.88742 -9.88441 -9.15787 -6.98322 -6.97021 -6.97010 -0.82011 -0.77589 -0.73037 -0.70651 -0.67951 -0.67846 -0.66813 -0.58756 -0.55406 -0.55389 -0.53817 -0.49522 -0.47604 -0.46066 -0.43867 -0.41412 -0.40714 -0.39729 -0.38822 -0.37983 -0.37608 -0.37520 -0.33660 -0.33366 -0.32982 -0.31730 -0.31100 -0.30611 -0.29539 -0.28962 -0.27109 -0.26920 -0.25637 -0.23434 -0.22997 -0.22440 -0.22083 -0.06080 -0.04130 -0.00227 0.07002 0.08464 0.09289 0.09999 0.10431 0.10994 0.11102 0.11861 0.12969 0.14007 0.14076 0.14996 0.15237 0.16244 0.16680 0.17516 0.18268 0.19886 0.20230 0.21241 0.21834 0.22444 0.22879 0.23690 0.24578 0.26388 0.27004 0.27644 0.27857 0.28469 0.28857 0.30619 0.30978 0.31518 0.33043 0.33234 0.33876 0.35704 0.35859 0.36787 0.37238 0.37966 0.38897 0.39200 0.39634 0.40130 0.41485 0.41885 0.42787 0.43225 0.44039 0.45349 0.45908 0.46184 0.47878 0.49208 0.49969 0.51531 0.52590 0.53513 0.55998 0.56675 0.60353 0.61872 0.62265 0.62992 0.66046 0.68906 0.70704 0.71553 0.73861 0.79929 0.81433 0.85265 0.85885 0.90514 0.91187 0.92366 0.93091 0.97118 0.97883 0.99933 1.00953 1.01471 1.03838 1.04026 1.09718 1.11340 1.12440 1.13433 1.15002 1.16041 1.18231 1.19620 1.21860 1.26195 1.28304 1.32169 1.34943 1.41155 1.45491 1.48792 5.93606 5.94344 5.97385 8.80683 22.30813 22.46603 22.53029 22.55357 22.58957 22.59759 22.63439 22.65007 22.67164 22.67954 22.69203 22.70928 22.77536 217.69914 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 Cl 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 -0.102159 -0.176022 -0.175225 -0.270073 -0.423329 -0.447429 -0.437999 -0.380940 0.567796 -0.404707 -0.400558 -0.228064 -0.228731 -0.236136 0.241174 0.244958 0.199992 0.212575 0.221312 0.207841 0.207214 0.228167 0.203144 0.199647 0.245921 0.246630 0.227529 0.227604 0.229869 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 Cl C C C C C C C C C C C C C -0.102159 0.065152 0.069733 -0.270073 -0.010762 -0.018276 -0.002619 0.021851 0.567796 -0.158787 -0.153928 -0.000535 -0.001127 -0.006268 0.00000 -1.21394470e-01 5.91954635e-02 -8.30857641e-01 1.85050617e+02 -5.13579797e-01 1.33940474e+02 5.72892498e+00 2.81033564e+00 1.02465408e+02 -7.2327 -0.0024 -0.0022 -0.0013 7.8384 11.6322 31.7875 77.6910 85.1665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1722 77.6403 85.0306 127.1035 148.0790 186.6411 253.0023 269.1405 283.5076 317.8852 402.6073 416.2212 437.8592 462.9850 512.4899 527.2140 612.6673 615.7785 648.3828 701.7654 737.2805 764.2624 789.1918 808.5747 832.3238 842.5763 854.9422 914.9781 928.1101 957.2933 969.4851 980.2965 982.4245 992.8424 998.5483 1020.6104 1035.0823 1044.5431 1081.3084 1099.8395 1113.5269 1142.0850 1160.8879 1171.9911 1172.5015 1183.0579 1219.3308 1258.9349 1265.4094 1273.8639 1309.5842 1318.3478 1331.8804 1337.9009 1348.4867 1351.4614 1377.6589 1411.2074 1434.2711 1458.8741 1465.1425 1466.6397 1477.4370 1486.8143 1588.7201 1610.8912 2971.2387 2973.2661 2984.2229 2994.4033 3023.6955 3034.7522 3044.7160 3059.8509 3086.9073 3104.9478 3123.2812 3128.6447 3139.9016 3149.7123 3164.8639 3.9576 4.3384 4.0017 2.9228 5.0118 3.8666 4.0731 4.7362 2.7824 2.0145 2.8029 3.3369 3.1392 3.8221 3.2700 3.4449 4.9831 5.4675 2.4305 1.7352 3.7111 1.9678 1.7202 2.4258 2.6857 2.4983 1.2645 1.7010 1.4410 3.1636 2.5271 1.4135 2.8178 3.8568 1.4528 1.9738 1.5607 1.3626 1.5614 1.7252 1.8723 1.6280 1.6697 1.0953 1.2480 1.1112 2.0526 1.4774 1.2956 1.2812 1.3460 1.3028 1.4300 1.4158 1.4328 1.4911 8.1254 2.9104 2.2231 1.1075 1.0863 1.0889 1.0859 2.5682 6.1781 6.1350 1.0615 1.0599 1.0621 1.0629 1.1010 1.0969 1.1025 1.1023 1.0875 1.0909 1.0846 1.0877 1.0923 1.0968 1.1017 0.0023 0.0154 0.0170 0.0278 0.0647 0.0794 0.1536 0.2021 0.1318 0.1199 0.2677 0.3406 0.3546 0.4827 0.5060 0.5642 1.1020 1.2215 0.6020 0.5035 1.1886 0.6772 0.6313 0.9344 1.0962 1.0450 0.5446 0.8391 0.7313 1.7081 1.3995 0.8003 1.6024 2.2400 0.8535 1.2114 0.9852 0.8759 1.0756 1.2295 1.3678 1.2511 1.3258 0.8864 1.0109 0.9163 1.7981 1.3796 1.2223 1.2250 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