Gaussian 09 GINC-KIMIK2067 CBGUSER 000296668 EM64L-G09RevD.01 22-Apr-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 365.8939399999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6898.inp" -scrdir="/scratch/" chk=000296668.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 000296668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 8 9 4 5 6 8 12 7 9 13 7 14 15 16 17 10 18 11 19 11 20 21 22 23 2.1952 2.1942 1.4435 1.4455 1.5479 1.5335 1.1136 1.5463 1.5382 1.1125 1.5382 1.1016 1.1041 1.1048 1.1016 1.5201 1.1119 1.5201 1.1097 1.5377 1.1116 1.112 1.1086 1.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 4 4 10 2 2 2 5 5 11 8 8 8 11 11 20 9 9 9 10 10 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 8 12 8 12 12 7 9 13 9 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 10 18 10 18 18 5 11 19 11 19 19 11 20 21 20 21 21 10 22 23 22 23 23 109.5487 105.8685 111.2379 102.8275 112.2417 112.6978 111.4351 105.3361 110.451 102.4117 112.1543 113.028 112.7337 105.4233 112.6055 110.3483 111.58 110.9391 106.0387 105.3128 110.1859 112.7214 110.8766 111.866 105.969 108.8774 110.3257 101.6311 115.2246 109.7181 110.197 109.2111 109.1523 102.0326 113.7247 111.1389 110.9136 114.4069 109.6723 108.6998 108.7118 109.8597 105.0787 111.8776 110.5808 109.8298 109.2788 109.4329 105.6459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 4 4 4 18 18 18 2 2 2 5 5 5 19 19 19 8 8 8 20 20 20 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 8 12 7 9 13 7 14 15 7 14 15 7 14 15 1 10 18 1 10 18 1 10 18 6 16 17 6 16 17 6 16 17 2 11 19 2 11 19 2 11 19 5 16 17 5 16 17 5 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 27.9454 -94.2399 146.3799 -30.1255 91.1799 -148.5296 -14.0517 -135.9331 105.7974 107.4896 -14.3917 -132.6613 -125.7109 112.4077 -5.8618 -72.4177 52.1152 177.1626 169.1666 -66.3005 58.7469 41.6913 166.2241 -68.7284 19.7067 -99.9181 141.9348 -100.4822 139.8931 21.746 130.7293 11.1045 -107.0426 110.4004 -11.7836 -137.7966 -132.4312 105.3848 -20.6281 -3.4886 -125.6726 108.3145 -3.4319 115.7337 -126.2105 119.1102 -121.7241 -3.6684 -122.8901 -3.7244 114.3313 70.2127 -52.2229 -166.5959 -53.5598 -175.9954 69.6315 -178.3582 59.2062 -55.1668 171.5702 49.5093 -66.6995 -66.2133 171.7257 55.517 59.9185 -62.1424 -178.3512 85.9858 -151.2103 -35.9725 -151.0577 -28.2538 86.984 -36.5778 86.2261 -158.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3916 NPrTT= 18765 LenC2= 3883 LenP2D= 14080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 1.81D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00418 0.00736 0.01083 0.01893 0.02529 0.03153 0.03770 0.03924 0.04076 0.04203 0.04292 0.04588 0.04712 0.04913 0.05181 0.05316 0.05723 0.05855 0.06262 0.06677 0.06949 0.07084 0.07110 0.08002 0.08207 0.08586 0.08969 0.09110 0.09654 0.09977 0.10745 0.10980 0.11298 0.11881 0.13569 0.15610 0.17241 0.18462 0.19191 0.20875 0.25315 0.26908 0.27254 0.27810 0.28786 0.29024 0.30604 0.31151 0.31732 0.32298 0.32358 0.32441 0.32475 0.32634 0.32730 0.33124 0.33201 0.33467 0.33714 0.34214 0.34504 0.36701 RFO step: Lambda=-1.02544454D-07. 1 2 0.00086798 0.00000049 0.00000091 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.25187 4.26770 2.80291 2.79240 2.96634 2.91483 2.08378 2.92597 2.96095 2.07743 2.94360 2.08831 2.08237 2.08504 2.08527 2.91317 2.08759 2.91207 2.08803 2.94054 2.08711 2.10205 2.08693 2.08469 1.87346 1.85213 1.93008 1.84690 1.96621 1.94845 1.91552 1.79538 1.94576 1.83471 1.96397 1.97500 1.93986 1.81880 1.94251 1.93889 1.93640 1.95332 1.87511 1.79709 1.89924 1.97557 1.92352 1.97296 1.89326 1.90059 1.91244 1.76593 2.02070 1.91791 1.92890 1.91115 1.90986 1.75511 2.01476 1.93477 1.92034 2.03846 1.89203 1.88255 1.89643 1.90024 1.84465 1.95740 1.89403 1.92530 1.87768 1.92438 1.88267 0.39610 -1.74139 2.46850 -0.68112 1.42747 -2.75213 0.04691 -2.04120 2.15330 2.16131 0.07320 -2.01549 -1.95725 2.23783 0.14914 -1.16477 0.99867 -3.08437 3.04908 -1.07067 1.12948 0.86638 3.02982 -1.05322 0.68683 -1.35407 2.82285 -1.40924 2.83304 0.72678 2.65690 0.61600 -1.49027 2.18072 0.01656 -2.18160 -2.09564 2.02338 -0.17478 0.14001 -2.02416 2.06087 -0.44332 1.58028 -2.58109 1.64892 -2.61067 -0.48885 -2.54002 -0.51642 1.60539 1.31625 -0.83185 -2.82148 -0.84101 -2.98911 1.30444 -3.03557 1.09951 -0.89012 2.85876 0.78692 -1.27208 -1.25958 2.95176 0.89276 0.94594 -1.12590 3.09828 1.34664 -2.85508 -0.80622 -2.79071 -0.70925 1.33962 -0.78964 1.29182 -2.94250 0.00005 0.00002 -0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00010 0.00006 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00002 -0.00014 0.00005 0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00002 -0.00015 0.00011 -0.00001 -0.00009 0.00012 -0.00007 -0.00024 0.00016 -0.00022 0.00018 0.00018 -0.00012 -0.00017 0.00019 -0.00028 0.00024 0.00012 -0.00029 -0.00003 0.00009 0.00005 0.00003 0.00013 -0.00004 -0.00010 0.00000 0.00000 0.00007 0.00008 -0.00003 0.00019 -0.00016 -0.00012 0.00000 0.00012 0.00009 0.00002 0.00005 -0.00014 0.00001 -0.00005 0.00008 0.00013 -0.00001 -0.00014 -0.00001 -0.00007 -0.00085 -0.00075 -0.00089 -0.00007 -0.00050 -0.00031 0.00139 0.00187 0.00170 0.00121 0.00169 0.00152 0.00129 0.00177 0.00160 0.00010 -0.00007 0.00009 0.00018 0.00002 0.00018 0.00022 0.00005 0.00021 0.00097 0.00106 0.00086 0.00141 0.00150 0.00130 0.00119 0.00129 0.00108 0.00148 0.00134 0.00127 0.00110 0.00096 0.00089 0.00132 0.00118 0.00110 -0.00139 -0.00155 -0.00133 -0.00180 -0.00196 -0.00173 -0.00167 -0.00183 -0.00160 0.00087 0.00098 0.00100 0.00101 0.00112 0.00114 0.00086 0.00096 0.00099 -0.00099 -0.00095 -0.00094 -0.00097 -0.00093 -0.00092 -0.00096 -0.00092 -0.00091 -0.00068 -0.00057 -0.00073 -0.00071 -0.00059 -0.00076 -0.00084 -0.00072 -0.00088 0.00051 0.00017 -0.00005 -0.00022 0.00004 -0.00010 0.00001 0.00002 0.00011 0.00001 0.00016 -0.00011 -0.00008 -0.00002 0.00003 0.00004 -0.00001 -0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00013 -0.00007 -0.00009 0.00003 -0.00002 0.00031 0.00003 0.00023 -0.00015 -0.00005 -0.00029 0.00010 -0.00003 -0.00002 -0.00014 0.00005 0.00003 -0.00011 0.00000 -0.00008 0.00024 0.00005 -0.00009 -0.00006 0.00007 -0.00021 0.00009 -0.00002 0.00010 -0.00021 -0.00007 -0.00012 0.00021 -0.00014 0.00029 0.00003 -0.00007 0.00015 -0.00015 0.00005 -0.00001 0.00038 -0.00014 0.00005 -0.00008 -0.00015 -0.00007 0.00003 0.00004 0.00005 0.00019 0.00021 0.00002 -0.00031 -0.00019 -0.00020 -0.00019 -0.00007 -0.00008 -0.00026 -0.00014 -0.00015 -0.00005 0.00006 0.00024 -0.00011 0.00000 0.00018 -0.00007 0.00003 0.00022 -0.00043 -0.00065 -0.00049 -0.00058 -0.00080 -0.00063 -0.00001 -0.00024 -0.00007 -0.00082 -0.00071 -0.00115 -0.00051 -0.00040 -0.00084 -0.00093 -0.00083 -0.00127 0.00052 0.00056 0.00066 0.00047 0.00052 0.00061 0.00045 0.00049 0.00059 0.00017 0.00040 0.00037 0.00013 0.00037 0.00034 0.00000 0.00024 0.00021 0.00099 0.00095 0.00109 0.00081 0.00077 0.00091 0.00102 0.00098 0.00113 -0.00051 -0.00051 -0.00073 -0.00071 -0.00071 -0.00093 -0.00077 -0.00078 -0.00099 0.00062 0.00022 -0.00004 -0.00028 0.00003 -0.00012 0.00000 -0.00002 0.00008 -0.00001 0.00002 -0.00006 -0.00006 0.00000 0.00001 0.00008 -0.00003 -0.00012 -0.00002 0.00007 -0.00003 -0.00002 0.00004 0.00002 -0.00008 0.00004 -0.00002 0.00005 -0.00010 -0.00006 0.00010 0.00024 -0.00021 0.00038 -0.00038 0.00014 -0.00011 -0.00001 -0.00019 0.00017 -0.00042 0.00029 0.00015 -0.00040 -0.00003 0.00000 0.00029 0.00008 0.00004 -0.00011 -0.00003 -0.00022 0.00009 0.00005 0.00017 -0.00024 0.00012 -0.00028 0.00009 -0.00015 0.00041 0.00012 -0.00006 0.00020 -0.00029 0.00006 -0.00006 0.00046 -0.00002 0.00004 -0.00022 -0.00016 -0.00014 -0.00082 -0.00071 -0.00084 0.00011 -0.00029 -0.00030 0.00108 0.00168 0.00151 0.00102 0.00162 0.00145 0.00103 0.00163 0.00146 0.00005 -0.00002 0.00033 0.00008 0.00001 0.00036 0.00015 0.00008 0.00043 0.00053 0.00041 0.00037 0.00083 0.00070 0.00066 0.00118 0.00105 0.00101 0.00066 0.00063 0.00012 0.00059 0.00056 0.00005 0.00038 0.00035 -0.00016 -0.00088 -0.00099 -0.00067 -0.00133 -0.00144 -0.00112 -0.00123 -0.00134 -0.00102 0.00104 0.00138 0.00138 0.00114 0.00149 0.00148 0.00086 0.00120 0.00119 0.00000 -0.00001 0.00015 -0.00016 -0.00016 -0.00001 0.00007 0.00006 0.00022 -0.00120 -0.00108 -0.00146 -0.00142 -0.00131 -0.00168 -0.00161 -0.00150 -0.00187 4.25249 4.26792 2.80286 2.79212 2.96637 2.91471 2.08378 2.92594 2.96102 2.07743 2.94362 2.08825 2.08231 2.08504 2.08528 2.91325 2.08756 2.91196 2.08801 2.94061 2.08708 2.10203 2.08698 2.08470 1.87338 1.85218 1.93005 1.84695 1.96611 1.94839 1.91562 1.79562 1.94555 1.83509 1.96359 1.97514 1.93976 1.81879 1.94232 1.93906 1.93598 1.95361 1.87527 1.79670 1.89922 1.97558 1.92382 1.97304 1.89331 1.90048 1.91240 1.76572 2.02079 1.91795 1.92907 1.91091 1.90997 1.75483 2.01485 1.93463 1.92075 2.03859 1.89198 1.88276 1.89614 1.90031 1.84459 1.95786 1.89402 1.92534 1.87746 1.92422 1.88253 0.39528 -1.74210 2.46766 -0.68100 1.42717 -2.75243 0.04799 -2.03951 2.15481 2.16233 0.07483 -2.01404 -1.95622 2.23946 0.15060 -1.16473 0.99865 -3.08404 3.04915 -1.07066 1.12984 0.86653 3.02990 -1.05278 0.68737 -1.35366 2.82322 -1.40841 2.83375 0.72744 2.65808 0.61705 -1.48925 2.18138 0.01719 -2.18148 -2.09505 2.02394 -0.17473 0.14039 -2.02380 2.06071 -0.44419 1.57929 -2.58176 1.64759 -2.61211 -0.48997 -2.54125 -0.51776 1.60438 1.31729 -0.83047 -2.82010 -0.83986 -2.98762 1.30592 -3.03471 1.10072 -0.88892 2.85876 0.78692 -1.27193 -1.25975 2.95160 0.89275 0.94600 -1.12584 3.09850 1.34545 -2.85616 -0.80768 -2.79213 -0.71055 1.33793 -0.79125 1.29032 -2.94438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.003855 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736738e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 8 9 4 5 6 8 12 7 9 13 7 14 15 16 17 10 18 11 19 11 20 21 22 23 2.25 2.2584 1.4832 1.4777 1.5697 1.5425 1.1027 1.5484 1.5669 1.0993 1.5577 1.1051 1.1019 1.1034 1.1035 1.5416 1.1047 1.541 1.1049 1.5561 1.1044 1.1124 1.1044 1.1032 -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|-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 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 4 4 10 2 2 2 5 5 11 8 8 8 11 11 20 9 9 9 10 10 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 8 12 8 12 12 7 9 13 9 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 10 18 10 18 18 5 11 19 11 19 19 11 20 21 20 21 21 10 22 23 22 23 23 107.3412 106.1195 110.5854 105.8197 112.6555 111.6382 109.7513 102.8675 111.4841 105.1209 112.5269 113.1594 111.146 104.2096 111.2978 111.0905 110.9476 111.9172 107.4362 102.9659 108.8187 113.1919 110.2097 113.0422 108.476 108.8958 109.5745 101.1804 115.7776 109.8879 110.5178 109.5007 109.4268 100.5604 115.4371 110.8544 110.0273 116.7952 108.4055 107.8623 108.6574 108.8758 105.6907 112.1506 108.5201 110.3114 107.583 110.2589 107.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 4 4 4 18 18 18 2 2 2 5 5 5 19 19 19 8 8 8 20 20 20 21 21 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 8 12 7 9 13 7 14 15 7 14 15 7 14 15 1 10 18 1 10 18 1 10 18 6 16 17 6 16 17 6 16 17 2 11 19 2 11 19 2 11 19 5 16 17 5 16 17 5 16 17 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 22.6949 -99.7743 141.4347 -39.0252 81.7879 -157.6854 2.6878 -116.9519 123.375 123.834 4.1942 -115.4788 -112.1421 128.2181 8.5451 -66.7366 57.2194 -176.7213 174.6992 -61.3448 64.7145 49.6397 173.5957 -60.3449 39.3527 -77.5823 161.7375 -80.7436 162.3214 41.6412 152.2291 35.2941 -85.3861 124.946 0.9486 -124.9965 -120.0714 115.9311 -10.014 8.0219 -115.9756 118.0794 -25.4001 90.5434 -147.8855 94.4763 -149.5801 -28.0091 -145.5324 -29.5888 91.9822 75.4158 -47.6614 -161.659 -48.1861 -171.2634 74.7391 -173.9252 62.9976 -51.0 163.795 45.0874 -72.8847 -72.1688 169.1236 51.1515 54.1981 -64.5095 177.5184 77.157 -163.584 -46.1927 -159.8957 -40.6367 76.7545 -45.2432 74.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.8939399999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192316 0.000000 3.477155 3.966221 0.000000 3.057595 5.100430 1.443478 0.000000 4.652229 3.066284 1.445451 2.359928 0.000000 4.496690 5.395166 2.387809 1.547932 2.452223 0.000000 5.325373 4.293411 2.379629 2.455329 1.546295 1.538208 0.000000 2.195186 5.325630 2.457449 1.533526 3.217131 2.558286 3.452156 0.000000 4.706065 2.194238 2.451380 3.176339 1.538235 3.378436 2.559516 3.331293 0.000000 3.073710 4.482934 2.956651 2.578616 3.122961 3.165072 3.511632 1.520093 2.533169 0.000000 3.572293 3.051847 2.670045 3.077048 2.560906 3.762669 3.537499 2.570381 1.520052 1.537683 0.000000 3.033100 5.944034 2.009371 1.113626 3.197757 2.228587 3.275538 2.200016 4.180779 3.526167 4.021913 0.000000 5.371441 2.887729 2.004573 3.201622 1.112526 3.306486 2.230389 4.205877 2.219586 4.163099 3.363017 3.813512 0.000000 4.721795 5.880233 3.254112 2.218193 3.207893 1.101559 2.196802 2.600839 3.741608 3.009109 3.947660 2.941311 4.178106 0.000000 5.095675 6.270378 3.032307 2.191734 3.230915 1.104096 2.190660 3.374852 4.374174 4.208306 4.815333 2.363938 3.858273 1.761963 0.000000 6.155143 4.786543 2.975157 3.181523 2.188732 2.190389 1.104783 4.401569 3.413603 4.598015 4.530142 3.747626 2.371153 2.947657 2.327447 0.000000 5.938052 4.322289 3.278365 3.262598 2.218201 2.200403 1.101595 3.911878 2.623919 3.605784 3.679509 4.194893 2.912763 2.354549 2.909838 1.761734 0.000000 2.653150 6.334746 3.410440 2.176801 4.107231 2.795555 3.989508 1.111852 4.254093 2.171157 3.524064 2.597102 5.128965 2.487566 3.434569 4.898637 4.342322 0.000000 5.459712 2.657315 3.309514 3.738530 2.197447 3.524702 2.589578 3.801640 1.109699 2.797097 2.178584 4.818015 2.898401 3.634695 4.533102 3.452341 2.177390 4.531447 0.000000 3.122781 5.147221 3.959333 3.522578 4.199776 4.169546 4.603300 2.164222 3.428164 1.111556 2.167185 4.340658 5.206571 3.859574 5.171838 5.696163 4.608557 2.501216 3.611178 0.000000 4.065722 4.687880 3.410141 2.901464 3.204951 2.904137 3.156917 2.151998 2.621785 1.111996 2.182377 3.938057 4.295741 2.466753 3.963172 4.253984 2.956922 2.460175 2.442756 1.764992 0.000000 4.210738 3.081380 3.754088 4.160661 3.513839 4.777587 4.466733 3.458372 2.173553 2.172361 1.108612 5.096592 4.210163 4.831715 5.855328 5.456679 4.419669 4.297058 2.542306 2.317656 2.692568 0.000000 2.990970 3.246417 2.427454 3.065284 2.784714 4.121301 4.011678 2.665806 2.171423 2.181725 1.118495 3.779460 3.380125 4.501726 5.063714 4.895708 4.406788 3.730919 3.103512 2.690852 3.081017 1.774507 0.000000 0.8178187 0.1875602 0.1635139 -9.92345 -9.92000 -9.91769 -9.90953 -0.97294 -0.76705 -0.75016 -0.72922 -0.65634 -0.65073 -0.60496 -0.59245 -0.56001 -0.52386 -0.50714 -0.47384 -0.45423 -0.43442 -0.41912 -0.40417 -0.39282 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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 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 -18.77081 -9.96834 -9.96517 -9.95909 -9.95412 -9.92345 -9.92000 -9.91769 -9.90953 -0.97294 -0.76705 -0.75016 -0.72922 -0.65634 -0.65073 -0.60496 -0.59245 -0.56001 -0.52386 -0.50714 -0.47384 -0.45423 -0.43442 -0.41912 -0.40417 -0.39282 -0.37325 -0.36749 -0.35369 -0.33447 -0.33105 -0.32215 -0.29777 -0.29113 -0.28420 -0.27587 -0.22866 -0.22609 -0.22352 -0.22161 -0.21703 -0.06926 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-0.29366 0.84745 0.39497 -0.64502 0.48060 -0.95402 -0.49442 0.74224 0.14255 -0.67191 -0.72686 -0.85342 0.76865 1.26574 -2.31207 -0.42700 0.52931 -0.43913 -0.37887 -0.14955 0.25080 0.22255 0.16300 -0.62908 -0.12114 0.00856 0.04387 0.02204 0.03345 -0.01891 -0.07127 -0.09330 0.01892 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.03632 0.94531 1.01192 0.88085 0.94218 0.77698 0.56785 0.65891 0.04002 0.03142 0.03630 1.03630 0.94379 0.79177 1.01629 1.02691 0.42726 0.78607 0.79699 0.02604 0.04220 0.04166 1.13236 0.85934 0.94779 0.89585 0.93924 1.30720 1.18477 0.12232 0.45813 0.37006 1.17446 0.81397 0.74727 0.53328 0.79387 0.86224 0.89248 0.02803 -0.00763 0.14924 1.17447 0.81395 0.74946 0.52071 0.82066 0.85956 0.86732 0.07022 -0.01285 0.12696 1.17427 0.81421 0.72719 0.62567 0.86707 0.89210 0.91567 0.10998 0.17428 0.20144 1.17429 0.81421 0.72869 0.61674 0.85633 0.89667 0.91954 0.08653 0.17710 0.23088 1.17453 0.81401 0.72245 0.77705 0.90165 0.80130 0.84153 0.25809 0.16955 0.19366 1.17456 0.81395 0.72883 0.77941 0.75706 0.87778 0.90454 0.18812 0.15563 0.29853 1.17428 0.81419 0.72421 0.62695 0.86833 0.92019 0.87863 0.05067 0.23941 0.12442 1.17428 0.81420 0.72385 0.61691 0.84601 0.87982 0.94126 0.01607 0.11130 0.15987 0.51264 0.21746 0.51142 0.21170 0.51550 0.25860 0.51388 0.23000 0.51404 0.22926 0.51557 0.25977 0.50876 0.18018 0.51204 0.19861 0.50843 0.23088 0.51117 0.26839 0.51072 0.25486 0.49820 0.22989 1.3651 -3.3584 3.1780 4.8210 -104.5124 -93.8137 -96.5671 -1.1547 2.2994 1.1969 -6.2147 4.4840 1.7306 -1.1547 2.2994 1.1969 53.0562 -137.0886 32.5657 15.1907 -56.3793 2.8290 17.9848 -41.3385 4.5072 0.8992 -2964.2771 -1288.4302 -480.5684 -117.3039 177.8006 -67.3771 69.4911 129.7698 66.9032 -700.8173 -556.1376 -283.1846 8.4371 32.8750 -14.0695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.8939399999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527220 0.000000 3.453036 4.238697 0.000000 3.112798 5.236940 1.483234 0.000000 4.692579 3.149248 1.477673 2.385381 0.000000 4.587042 5.254679 2.440666 1.569721 2.430245 0.000000 5.429304 4.256731 2.366424 2.467960 1.548355 1.557688 0.000000 2.249995 5.471480 2.487567 1.542462 3.293527 2.590073 3.630868 0.000000 4.796960 2.258368 2.516846 3.123897 1.566865 3.151653 2.590637 3.328355 0.000000 3.124598 4.560261 3.040498 2.612241 3.267154 3.167836 3.827949 1.541582 2.569873 0.000000 3.731206 3.128887 2.770088 3.126737 2.627537 3.680105 3.699492 2.638293 1.541004 1.556065 0.000000 3.120366 6.190852 2.075484 1.102687 3.225309 2.226314 3.171897 2.178227 4.168359 3.542920 4.123685 0.000000 5.357309 2.940127 2.059014 3.283246 1.099330 3.386860 2.223692 4.264241 2.215031 4.237869 3.336180 3.942425 0.000000 4.816319 5.310732 3.177846 2.223818 2.979216 1.105087 2.208720 2.596813 3.161150 2.793502 3.545515 3.011646 4.026215 0.000000 5.148960 6.271987 3.217829 2.218822 3.351272 1.101943 2.218576 3.301200 4.231911 4.120379 4.760256 2.377783 4.173672 1.779121 0.000000 5.950325 4.904883 2.739841 2.969733 2.171858 2.198012 1.103358 4.366293 3.512633 4.794336 4.630405 3.345283 2.418468 3.070424 2.408224 0.000000 6.296515 4.147128 3.350298 3.406524 2.227280 2.233745 1.103477 4.343498 2.757236 4.234600 4.049648 4.186184 2.778312 2.435669 2.812903 1.790740 0.000000 2.691980 6.434161 3.440898 2.181484 4.198781 2.873516 4.213818 1.104705 4.234808 2.188754 3.574352 2.517458 5.215529 2.675402 3.309224 4.916807 4.846176 0.000000 5.466092 2.689940 3.292775 3.528497 2.215540 3.092529 2.592891 3.671501 1.104940 2.772174 2.182164 4.610796 2.944238 2.795119 4.125053 3.629523 2.354836 4.369178 0.000000 3.096976 5.224353 3.981117 3.530434 4.315100 4.192956 4.931709 2.161352 3.484141 1.104449 2.177323 4.322309 5.229882 3.735002 5.073394 5.892195 5.307422 2.524105 3.668298 0.000000 4.102161 4.716615 3.584849 2.965921 3.474994 2.948229 3.652720 2.160039 2.695227 1.112356 2.186007 3.945747 4.516289 2.225436 3.857082 4.700765 3.811031 2.442426 2.434210 1.766819 0.000000 4.467178 3.077078 3.857094 4.194749 3.547819 4.621580 4.582780 3.530061 2.162272 2.163144 1.104358 5.198672 4.146420 4.312734 5.707828 5.558395 4.739790 4.339634 2.528312 2.358473 2.581923 0.000000 3.226293 3.386070 2.571503 3.229761 2.824902 4.153787 4.137164 2.815252 2.184463 2.197068 1.103169 4.047795 3.308694 4.255760 5.177310 4.899870 4.684244 3.861199 3.097555 2.630622 3.097560 1.784440 0.000000 0.8663107 0.1702975 0.1522919 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 136 136 136 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3916 NPrTT= 18765 LenC2= 3885 LenP2D= 14042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 2.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -409.430208681711 -409.443363909402 -0.013155227690 -409.580825334988 -0.137461425587 -409.587622215041 -0.006796880053 -409.590455104696 -0.002832889654 -409.590534015104 -0.000078910408 -409.590541676849 -0.000007661745 -409.590542875903 -0.000001199054 -409.590542935461 -0.000000059558 -409.590542941036 -0.000000005575 -409.590542941209 -0.000000000173 -409.590542941244 -0.000000000035 -409.590542941248 -0.000000000004 -409.590542941 13 3.919558856686e+02 -2.174378567739e+03 7.570889770087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759910. IVT= 75716 IEndB= 75716 NGot= 402653184 MDV= 359178883 LenX= 359178883 LenY= 359159946 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.37062156e-01 -1.32131081e+00 1.25030296e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 53 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005353145 0.009879957 -0.006968258 -0.013931583 0.006423763 -0.002642169 -0.001943242 0.004786062 -0.019145395 0.015082001 -0.004315285 -0.008657304 -0.010309279 -0.008638453 -0.008973723 0.010073665 -0.009544484 0.002594309 -0.009941700 -0.012001641 0.000960626 0.015844753 -0.007886799 0.006005254 -0.008131923 0.000466103 0.010620536 0.000683029 0.007165660 0.011184542 -0.000820523 0.017658582 -0.006881946 0.002207141 0.000856498 0.010255633 0.000102176 0.000014613 0.010809784 0.001377810 0.002188432 0.001595619 -0.000133394 0.001397588 -0.000677475 0.001061613 0.001237050 -0.001048644 -0.001272937 0.001444620 0.000976930 -0.003622691 0.000243168 -0.002662144 0.000880201 0.001802620 -0.003239312 0.000250038 -0.003884954 -0.002889455 0.000166751 -0.000940278 -0.000210974 -0.000669158 -0.004684912 0.000884854 -0.002305891 -0.003667909 0.008108712 0.019145395 0.006932251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.598885059568 -409.598995433239 -0.000110373671 -409.598994718245 0.000000714994 -409.598996123904 -0.000001405658 -409.598996169792 -0.000000045888 -409.598996179057 -0.000000009265 -409.598996179432 -0.000000000375 -409.598996179531 -0.000000000098 -409.598996179529 0.000000000001 -409.598996180 9 3.915692454285e+02 -2.157511418777e+03 7.488969507402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759910. IVT= 75716 IEndB= 75716 NGot= 402653184 MDV= 359178883 LenX= 359178883 LenY= 359159946 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= 9316 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 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 -18.774450 -9.971212 -9.968201 -9.964629 -9.962084 -9.926386 -9.924686 -9.920248 -9.914555 -0.954849 -0.761001 -0.741533 -0.725472 -0.651912 -0.646927 -0.604420 -0.594574 -0.556019 -0.525130 -0.507679 -0.469216 -0.451302 -0.432297 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.03702 0.94730 1.01096 0.89884 0.91651 0.78586 0.61645 0.63423 0.04305 0.03444 0.03458 1.03724 0.94463 0.74773 1.02519 1.05178 0.38674 0.81151 0.84754 0.02288 0.04405 0.04461 1.13246 0.85926 0.95262 0.91846 0.92688 1.30850 1.15786 0.14952 0.45440 0.36730 1.17450 0.81399 0.74536 0.54806 0.80720 0.85737 0.86612 0.01833 0.02787 0.13518 1.17452 0.81395 0.74962 0.53630 0.81128 0.85373 0.86131 0.07016 0.00404 0.13010 1.17430 0.81422 0.72571 0.63705 0.86337 0.89109 0.90395 0.13007 0.18383 0.16776 1.17431 0.81420 0.72913 0.62752 0.85351 0.88305 0.92215 0.10287 0.13192 0.24285 1.17458 0.81403 0.72472 0.77895 0.89929 0.80271 0.81473 0.23769 0.15400 0.19820 1.17464 0.81396 0.73066 0.77967 0.70765 0.87752 0.91556 0.21422 0.15461 0.26567 1.17431 0.81420 0.72523 0.62982 0.86058 0.91860 0.87369 0.04937 0.22712 0.13990 1.17430 0.81420 0.72574 0.62452 0.83857 0.87260 0.94802 0.01458 0.09814 0.16408 0.51713 0.22407 0.51575 0.20374 0.51519 0.26163 0.51367 0.23771 0.51355 0.23795 0.51255 0.25741 0.51066 0.18561 0.51376 0.20578 0.51027 0.22947 0.51112 0.27718 0.51189 0.26210 0.50578 0.22314 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 I I O C C C C C C C C H H H H H H H H H H H H 0.040764 0.036102 -0.227245 0.005999 -0.005013 -0.491350 -0.481521 -0.598890 -0.634155 -0.412827 -0.274748 0.258800 0.280512 0.223178 0.248628 0.248496 0.230037 0.303730 0.280460 0.260258 0.211699 0.226011 0.271075 0.00000 5.26998236e-01 -1.22418380e+00 1.22447210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3395 -3.1116 3.1123 4.6003 -104.7451 -93.4388 -97.6076 -1.6065 4.1833 1.4102 -6.1479 5.1584 0.9896 -1.6065 4.1833 1.4102 51.8698 -121.1245 18.1929 16.0813 -50.7748 -1.1978 19.1740 -35.5935 0.9144 0.8890 -3102.8714 -1238.1875 -560.6756 -168.8233 305.2559 -115.7051 57.2802 268.5394 50.1296 -720.4241 -606.2320 -285.6370 11.7016 76.4130 -23.1820 0 -409.5989962 6.016E-9 4.264E-5 -4.5708293,3.8351117,0.7357176,-1.1944065,3.1101723,1.0484267 C01 [X(C8H12I2O1)] 0.5269982 -1.2241838 1.2244721 @ -0.000004694 0.000067642 -0.000036947 -0.000034599 -0.000040154 0.000029977 -0.000047691 0.000022420 0.000096421 -0.000012102 0.000067476 -0.000042010 0.000108402 -0.000036961 -0.000170378 0.000072546 -0.000033532 -0.000028474 0.000006989 -0.000030706 0.000067921 -0.000017318 -0.000047615 0.000036736 0.000064319 0.000070385 0.000049439 0.000010831 -0.000000752 0.000016123 -0.000039210 -0.000084741 0.000018988 -0.000007519 0.000011479 -0.000015054 -0.000028758 -0.000015235 0.000037974 -0.000018007 0.000015550 -0.000039305 0.000023389 0.000037251 -0.000018277 -0.000010319 0.000007528 -0.000011490 0.000016279 -0.000015188 -0.000000207 -0.000000010 0.000017674 -0.000032537 -0.000037180 -0.000047072 -0.000007668 -0.000027891 0.000008132 -0.000019138 0.000014072 0.000021794 0.000016951 -0.000014570 -0.000010158 0.000027816 -0.000016958 0.000014783 0.000023139 365.8939399999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296668 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12I2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.8939399999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7924.inp" -scrdir="/scratch/" chk=000296668-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 000296668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000149 0.040907 0.009629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.4462506039 136 302 136 41 41 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 23 23 23 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 0 365.8939399999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527220 0.000000 3.453036 4.238697 0.000000 3.112799 5.236939 1.483233 0.000000 4.692579 3.149248 1.477673 2.385382 0.000000 4.587042 5.254679 2.440666 1.569721 2.430245 0.000000 5.429305 4.256730 2.366424 2.467959 1.548355 1.557688 0.000000 2.249995 5.471479 2.487566 1.542462 3.293527 2.590073 3.630868 0.000000 4.796960 2.258367 2.516846 3.123897 1.566864 3.151653 2.590637 3.328355 0.000000 3.124598 4.560260 3.040499 2.612241 3.267154 3.167837 3.827949 1.541582 2.569874 0.000000 3.731206 3.128886 2.770088 3.126738 2.627536 3.680105 3.699491 2.638293 1.541003 1.556065 0.000000 3.120366 6.190851 2.075483 1.102687 3.225309 2.226314 3.171897 2.178227 4.168359 3.542921 4.123685 0.000000 5.357309 2.940127 2.059014 3.283245 1.099330 3.386860 2.223692 4.264241 2.215031 4.237869 3.336180 3.942424 0.000000 4.816320 5.310732 3.177845 2.223818 2.979216 1.105087 2.208720 2.596814 3.161150 2.793502 3.545515 3.011646 4.026215 0.000000 5.148960 6.271986 3.217828 2.218822 3.351272 1.101943 2.218576 3.301200 4.231911 4.120380 4.760255 2.377783 4.173672 1.779121 0.000000 5.950325 4.904883 2.739841 2.969733 2.171858 2.198012 1.103359 4.366293 3.512633 4.794336 4.630405 3.345283 2.418468 3.070424 2.408223 0.000000 6.296515 4.147127 3.350297 3.406523 2.227280 2.233745 1.103476 4.343498 2.757236 4.234600 4.049648 4.186184 2.778312 2.435669 2.812902 1.790740 0.000000 2.691980 6.434160 3.440898 2.181484 4.198781 2.873516 4.213818 1.104705 4.234808 2.188754 3.574352 2.517457 5.215529 2.675401 3.309224 4.916807 4.846176 0.000000 5.466092 2.689940 3.292775 3.528497 2.215540 3.092530 2.592891 3.671501 1.104941 2.772174 2.182163 4.610796 2.944238 2.795120 4.125053 3.629523 2.354837 4.369178 0.000000 3.096976 5.224353 3.981117 3.530435 4.315100 4.192957 4.931709 2.161352 3.484142 1.104449 2.177323 4.322308 5.229883 3.735002 5.073394 5.892195 5.307422 2.524104 3.668298 0.000000 4.102161 4.716614 3.584850 2.965921 3.474994 2.948229 3.652720 2.160039 2.695227 1.112356 2.186007 3.945747 4.516289 2.225437 3.857082 4.700765 3.811032 2.442426 2.434210 1.766819 0.000000 4.467178 3.077077 3.857094 4.194749 3.547818 4.621580 4.582779 3.530061 2.162272 2.163143 1.104358 5.198671 4.146420 4.312734 5.707827 5.558395 4.739790 4.339633 2.528312 2.358473 2.581922 0.000000 3.226293 3.386071 2.571504 3.229761 2.824902 4.153787 4.137164 2.815251 2.184463 2.197067 1.103169 4.047795 3.308694 4.255760 5.177310 4.899870 4.684244 3.861198 3.097555 2.630621 3.097560 1.784440 0.000000 C8H12I2O 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 0 365.8939399999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s2s5;s8;s9s10;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8663108 0.1702975 0.1522919 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= 3916 NPrTT= 18765 LenC2= 3885 LenP2D= 14042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 2.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -409.451013508110 -409.462175927994 -0.011162419884 -409.586107986886 -0.123932058892 -409.595221288792 -0.009113301905 -409.598814451865 -0.003593163073 -409.598944705634 -0.000130253770 -409.598987340911 -0.000042635276 -409.598988836031 -0.000001495120 -409.598988947449 -0.000000111418 -409.598988953999 -0.000000006550 -409.598988954259 -0.000000000260 -409.598988954388 -0.000000000129 -409.598988954385 0.000000000003 -409.598988954 13 3.915691914947e+02 -2.157511870363e+03 7.488974393105e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760134. IVT= 75940 IEndB= 75940 NGot= 402653184 MDV= 359178659 LenX= 359178659 LenY= 359159722 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652814 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691151. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 5.41D-15 1.39D-09 XBig12= 2.37D+02 5.85D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.41D-15 1.39D-09 XBig12= 2.88D+01 9.76D-01. 69 vectors produced by pass 2 Test12= 5.41D-15 1.39D-09 XBig12= 6.30D-02 3.55D-02. 69 vectors produced by pass 3 Test12= 5.41D-15 1.39D-09 XBig12= 1.79D-05 4.42D-04. 39 vectors produced by pass 4 Test12= 5.41D-15 1.39D-09 XBig12= 3.53D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 5.41D-15 1.39D-09 XBig12= 2.32D-13 5.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.660 -0.370 124.271 0.556 8.731 92.855 273.108 -0.985 207.244 6.695 34.872 168.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941S 2018-04-22T10:25:02.000+02:00 -18.77444 -9.97122 -9.96819 -9.96463 -9.96209 -9.92639 -9.92468 -9.92023 -9.91456 -0.95484 -0.76100 -0.74153 -0.72546 -0.65190 -0.64693 -0.60442 -0.59457 -0.55601 -0.52513 -0.50768 -0.46922 -0.45130 -0.43230 -0.42142 -0.39930 -0.39127 -0.36974 -0.36317 -0.35001 -0.33339 -0.33182 -0.32844 -0.29641 -0.29179 -0.28785 -0.27858 -0.23132 -0.22657 -0.22581 -0.22106 -0.21942 -0.08242 -0.07594 0.02115 0.02932 0.03881 0.03977 0.04362 0.04967 0.06028 0.07148 0.08361 0.09140 0.09989 0.10870 0.11090 0.12537 0.12638 0.13277 0.13750 0.15046 0.16297 0.17847 0.18477 0.19408 0.20312 0.21161 0.23178 0.23651 0.23784 0.25754 0.27105 0.29241 0.29636 0.30059 0.31021 0.32532 0.33281 0.35293 0.36728 0.38338 0.39109 0.39191 0.39736 0.41451 0.42794 0.43540 0.43761 0.44638 0.47714 0.49888 0.50796 0.52634 0.54117 0.59838 0.66889 0.74877 0.76437 0.78383 0.80216 0.81511 0.85176 0.86210 0.89645 0.91962 0.94368 0.95849 0.99293 0.99587 1.01603 1.04560 1.05897 1.06684 1.11066 1.13717 1.14180 1.15402 1.18106 1.19041 1.22850 1.27939 1.33496 1.39403 1.49989 1.75011 12.72096 13.05366 22.39630 22.48806 22.52224 22.59434 22.61068 22.63539 22.65067 22.66117 41.53723 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 I I O C C C C C C C C H H H H H H H H H H H H 0.040662 0.036193 -0.227120 0.005127 -0.005034 -0.491191 -0.481209 -0.598330 -0.634525 -0.413309 -0.274285 0.258977 0.280525 0.223202 0.248628 0.248432 0.229931 0.303679 0.280566 0.260287 0.211817 0.225984 0.270993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I I O C C C C C C C C 0.040662 0.036193 -0.227120 0.264105 0.275491 -0.019361 -0.002847 -0.294651 -0.353959 0.058795 0.222692 0.00000 -5.62284856e-02 1.41860727e+00 1.12213572e+00 1.75660423e+02 -3.69647311e-01 1.24271059e+02 5.55871388e-01 8.73065483e+00 9.28551198e+01 -7.9514 -0.0005 -0.0005 0.0001 3.4237 15.2550 32.7828 81.7244 132.2979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9885 81.6739 132.2562 156.6253 165.6753 191.3312 261.2193 280.3607 322.0014 365.4809 385.2951 492.7761 539.9466 588.3077 640.6005 680.5419 737.4587 779.3339 796.0865 845.1514 867.7143 893.6082 910.0013 941.9592 970.2071 988.3116 1008.1074 1038.6356 1063.1235 1085.3253 1116.0787 1123.9045 1146.2867 1165.8462 1184.7215 1188.0642 1221.3228 1247.6334 1279.1467 1283.6492 1296.8184 1308.1954 1313.0215 1331.4427 1333.8218 1347.9605 1355.7479 1450.6481 1454.5885 1464.8017 1486.5601 2952.4738 3015.9224 3022.1651 3026.0637 3039.4044 3044.7518 3052.0668 3057.1214 3082.0793 3091.0447 3092.7336 3099.6133 10.6682 4.7308 5.0994 3.3833 7.1784 5.0550 3.2177 3.1974 2.7617 3.5040 2.5494 3.2338 3.0642 3.4829 3.1697 2.6454 5.7212 3.1662 2.8384 1.9858 2.9459 2.4247 2.4240 2.5027 1.9558 2.9437 2.9207 2.2108 2.0764 2.2339 1.7049 1.2502 1.2332 1.3298 1.4025 1.3480 1.2480 1.2777 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