Gaussian 09 GINC-KIMIK2035 CBGUSER 000243613 EM64L-G09RevD.01 20-Jan-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 272.13019999999983 0 1 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20588.inp" -scrdir="/scratch/" chk=000243613.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243613 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 17 18 19 32 8 8 10 10 9 11 24 12 20 13 12 15 14 14 16 21 16 22 23 19 25 26 20 27 28 29 30 31 1.4512 1.4468 1.4298 0.9815 1.2152 1.2346 1.2201 1.2194 1.3828 1.3837 1.0521 1.4563 1.3003 1.4698 1.4345 1.4334 1.4128 1.387 1.4251 1.1062 1.3704 1.0962 1.099 1.5314 1.1029 1.1046 1.5065 1.1074 1.1076 1.1072 1.1076 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 9 9 11 3 3 4 7 5 5 6 7 7 12 8 8 11 10 10 14 12 12 13 11 11 16 13 13 15 1 1 1 19 19 25 1 1 1 20 20 27 2 2 2 17 17 29 9 9 18 1 2 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 32 11 24 24 4 12 12 20 6 13 13 12 15 15 11 14 14 14 16 16 13 21 21 16 22 22 15 23 23 19 25 26 25 26 26 20 27 28 27 28 28 17 29 30 29 30 30 18 31 31 113.6053 110.1534 118.5063 121.7186 119.7751 123.494 118.6245 117.8816 118.4539 125.1083 117.379 117.5127 119.9992 121.679 118.3218 123.4205 116.8795 119.7001 120.2433 119.1622 120.5945 120.2841 119.3203 120.3957 121.1732 118.4749 120.3519 119.9264 118.5997 121.4738 103.3831 108.9847 109.7931 112.5887 111.6695 110.1783 102.8211 109.8526 109.4313 112.1474 112.274 110.0656 110.6268 102.9986 109.9677 111.8672 111.0676 110.0347 117.5549 128.44 114.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 32 32 32 11 24 9 9 24 24 3 3 4 4 7 7 5 5 6 6 7 7 15 15 7 7 12 12 8 8 11 11 10 10 16 16 10 10 14 14 11 11 22 22 1 1 1 25 25 25 26 26 26 1 1 27 27 28 28 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 17 17 17 18 18 18 19 19 19 9 9 11 11 11 11 12 12 12 12 20 20 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 19 25 26 20 27 28 17 29 30 20 20 12 15 12 15 11 14 11 14 18 31 14 16 14 16 8 14 8 14 16 22 16 22 13 21 13 21 12 21 12 21 15 23 15 23 13 23 13 23 2 29 30 2 29 30 2 29 30 9 31 9 31 9 31 176.6315 -63.4082 57.3556 176.7303 57.1772 -63.7653 67.9213 -172.3875 -55.132 179.9847 -0.0157 179.9581 -0.0387 -0.0415 179.9617 -179.9732 0.0249 0.0227 -179.9792 179.9645 -0.0111 -179.9817 0.0194 0.0126 -179.9862 0.0054 -179.9927 -179.9978 0.0042 179.9926 -0.019 -0.0043 179.9842 -179.994 0.0029 0.0042 -179.999 179.9885 -0.0083 -0.0126 179.9906 -179.9885 0.0125 0.0126 -179.9864 -0.004 179.995 -179.9922 0.0068 -98.1068 147.6864 24.3062 144.4311 30.2242 -93.156 19.8678 -94.339 142.2808 179.3848 -0.6362 -62.6678 117.3112 61.8743 -118.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8062 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00276 0.00377 0.00768 0.00836 0.00929 0.01071 0.01536 0.01581 0.01628 0.01705 0.01798 0.01825 0.01859 0.01933 0.02039 0.02091 0.02120 0.02225 0.04065 0.04578 0.05169 0.05667 0.05721 0.06187 0.06790 0.07394 0.09520 0.10115 0.11015 0.11362 0.11780 0.13371 0.13584 0.13962 0.15246 0.15843 0.15992 0.16006 0.16069 0.16791 0.20397 0.21736 0.21993 0.22230 0.22495 0.22598 0.23477 0.24485 0.24653 0.24967 0.24999 0.25012 0.25070 0.25317 0.25827 0.28493 0.30702 0.32492 0.32727 0.32777 0.32911 0.32961 0.33090 0.33157 0.33488 0.33665 0.33828 0.33953 0.34409 0.36496 0.36987 0.38085 0.38780 0.39106 0.39872 0.40936 0.41905 0.43574 0.46570 0.48899 0.49679 0.50051 0.51309 0.61749 0.69420 0.81076 0.89942 0.95439 0.97173 RFO step: Lambda=-4.40928308D-08. 1 2 3 0.00123918 0.00000156 0.00000000 0.00000076 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.79398 2.77596 2.76622 1.87529 2.42882 2.48438 2.44466 2.44083 2.62562 2.60797 1.96837 2.76872 2.47754 2.78859 2.72893 2.70840 2.66835 2.64326 2.68862 2.06539 2.63137 2.06213 2.06563 2.88856 2.10086 2.09825 2.83699 2.10635 2.09543 2.08393 2.09813 2.08867 1.96639 1.86630 2.08838 2.17051 2.02429 2.13256 2.08326 2.06737 2.03804 2.16900 2.05158 2.06260 2.12570 2.10486 2.05263 2.13367 2.03523 2.11429 2.07932 2.08443 2.11943 2.07740 2.09451 2.11128 2.11602 2.04882 2.11835 2.08661 2.07687 2.11970 1.84100 1.92427 1.91559 1.94618 1.92610 1.90981 1.86925 1.90986 1.94912 1.91755 1.92582 1.89225 1.94004 1.84850 1.94098 1.92374 1.90858 1.90105 2.08207 2.16248 2.03864 3.01508 -1.16480 0.94019 3.03466 0.95689 -1.13830 0.91512 3.00458 -1.21587 3.13361 -0.00528 3.13743 -0.00427 -0.00665 3.13484 -3.13853 0.00158 0.00230 -3.14077 3.11037 -0.03136 -3.13846 0.00334 0.00276 -3.13863 -0.00299 3.14015 3.13871 -0.00134 -3.14107 -0.00125 0.00042 3.14024 -3.13890 0.00222 0.00123 -3.14083 -3.14156 0.00050 -0.00018 -3.14130 3.14066 0.00053 -0.00072 -3.14085 0.00059 3.14068 -3.13917 0.00092 -1.09611 -3.14020 1.05358 3.09820 1.05411 -1.03530 0.97177 -1.07232 3.12146 2.26434 -0.87713 -1.94605 1.19567 0.13941 -3.00205 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 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0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00004 0.00003 0.00003 -0.00007 0.00010 0.00008 -0.00003 0.00001 -0.00018 0.00010 0.00002 -0.00011 -0.00002 -0.00003 -0.00003 0.00013 0.00006 0.00010 0.00007 -0.00017 0.00065 0.00063 0.00075 -0.00191 -0.00173 -0.00174 -0.00024 -0.00035 -0.00031 -0.00028 -0.00015 0.00034 0.00025 0.00022 0.00014 -0.00006 -0.00001 -0.00011 -0.00006 0.00049 -0.00025 -0.00006 -0.00005 0.00001 0.00003 0.00015 0.00011 0.00023 0.00019 -0.00005 -0.00002 -0.00013 -0.00011 -0.00016 -0.00006 -0.00012 -0.00001 0.00001 -0.00010 -0.00001 -0.00012 0.00005 0.00002 0.00007 0.00004 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00011 -0.00002 0.00006 0.00018 0.00004 -0.00003 0.00008 -0.00005 -0.00153 -0.00085 -0.00162 -0.00093 -0.00164 -0.00096 2.79404 2.77599 2.76625 1.87527 2.42879 2.48431 2.44462 2.44081 2.62560 2.60796 1.96832 2.76881 2.47751 2.78867 2.72888 2.70838 2.66834 2.64326 2.68862 2.06539 2.63139 2.06214 2.06563 2.88853 2.10086 2.09824 2.83693 2.10640 2.09540 2.08394 2.09809 2.08868 1.96643 1.86619 2.08837 2.17048 2.02434 2.13267 2.08322 2.06730 2.03808 2.16905 2.05156 2.06257 2.12569 2.10485 2.05264 2.13361 2.03526 2.11432 2.07932 2.08444 2.11943 2.07737 2.09454 2.11127 2.11599 2.04882 2.11837 2.08661 2.07689 2.11968 1.84094 1.92423 1.91562 1.94621 1.92603 1.90990 1.86933 1.90983 1.94913 1.91737 1.92591 1.89226 1.93993 1.84847 1.94095 1.92370 1.90872 1.90111 2.08216 2.16255 2.03847 3.01573 -1.16417 0.94094 3.03274 0.95515 -1.14005 0.91488 3.00423 -1.21618 3.13333 -0.00543 3.13777 -0.00402 -0.00643 3.13497 -3.13859 0.00157 0.00219 -3.14083 3.11086 -0.03161 -3.13852 0.00330 0.00277 -3.13860 -0.00284 3.14025 3.13894 -0.00115 -3.14112 -0.00127 0.00028 3.14014 -3.13906 0.00216 0.00111 -3.14085 -3.14156 0.00040 -0.00020 -3.14142 3.14071 0.00055 -0.00066 -3.14081 0.00060 3.14071 -3.13918 0.00093 -1.09611 -3.14008 1.05356 3.09826 1.05428 -1.03526 0.97174 -1.07223 3.12141 2.26281 -0.87797 -1.94767 1.19474 0.13777 -3.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.005550 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.443485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 17 18 19 32 8 8 10 10 9 11 24 12 20 13 12 15 14 14 16 21 16 22 23 19 25 26 20 27 28 29 30 31 1.4785 1.469 1.4638 0.9924 1.2853 1.3147 1.2937 1.2916 1.3894 1.3801 1.0416 1.4651 1.3111 1.4757 1.4441 1.4332 1.412 1.3988 1.4228 1.093 1.3925 1.0912 1.0931 1.5286 1.1117 1.1103 1.5013 1.1146 1.1089 1.1028 1.1103 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 17 19 9 9 11 3 3 4 7 5 5 6 7 7 12 8 8 11 10 10 14 12 12 13 11 11 16 13 13 15 1 1 1 19 19 25 1 1 1 20 20 27 2 2 2 17 17 29 9 9 18 1 2 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 18 32 11 24 24 4 12 12 20 6 13 13 12 15 15 11 14 14 14 16 16 13 21 21 16 22 22 15 23 23 19 25 26 25 26 26 20 27 28 27 28 28 17 29 30 29 30 30 18 31 31 112.6658 106.9311 119.6551 124.3613 115.9834 122.1867 119.3618 118.4515 116.7713 124.2747 117.547 118.1782 121.7938 120.5993 117.6068 122.2501 116.6102 121.1397 119.1365 119.4292 121.4343 119.0265 120.0064 120.9672 121.2388 117.3886 121.3725 119.5539 118.9961 121.4499 105.4813 110.2524 109.7553 111.5078 110.3572 109.4239 107.1004 109.4268 111.6764 109.8675 110.3413 108.4177 111.1562 105.911 111.2098 110.2219 109.3537 108.9224 119.2937 123.901 116.8053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 32 32 32 11 24 9 9 24 24 3 3 4 4 7 7 5 5 6 6 7 7 15 15 7 7 12 12 8 8 11 11 10 10 16 16 10 10 14 14 11 11 22 22 1 1 1 25 25 25 26 26 26 1 1 27 27 28 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 17 17 17 18 18 18 19 19 19 9 9 11 11 11 11 12 12 12 12 20 20 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 19 25 26 20 27 28 17 29 30 20 20 12 15 12 15 11 14 11 14 18 31 14 16 14 16 8 14 8 14 16 22 16 22 13 21 13 21 12 21 12 21 15 23 15 23 13 23 13 23 2 29 30 2 29 30 2 29 30 9 31 9 31 9 172.7514 -66.7382 53.8689 173.8729 54.8256 -65.2201 52.4325 172.1499 -69.6643 179.5427 -0.3023 179.7616 -0.2446 -0.3808 179.613 -179.8247 0.0906 0.1318 -179.9529 178.2111 -1.7966 -179.8203 0.1915 0.1579 -179.8303 -0.1713 179.9172 179.8348 -0.0767 -179.9701 -0.0715 0.0239 179.9225 -179.8459 0.1273 0.0704 -179.9564 -179.9984 0.0287 -0.0105 -179.9835 179.9464 0.0304 -0.0415 -179.9574 0.0336 179.9475 -179.8609 0.0529 -62.8023 -179.92 60.3657 177.5136 60.3958 -59.3184 55.6786 -61.4391 178.8466 129.7371 -50.2556 -111.5005 68.5067 7.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.13019999999983 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152488 0.000000 8.437042 11.053687 0.000000 6.390410 8.945729 2.157950 0.000000 10.350919 13.244294 6.156595 7.028802 0.000000 10.813319 13.703801 4.771248 6.205703 2.164946 0.000000 4.605598 7.496821 4.140221 2.581697 6.322258 6.342101 0.000000 7.255438 9.931439 1.215172 1.234612 5.989076 5.006747 2.928493 0.000000 3.531490 6.510704 5.521885 3.887615 6.894647 7.284547 1.382783 4.311084 0.000000 9.980865 12.887054 4.984823 6.025851 1.220083 1.219439 5.676808 4.920342 6.457273 0.000000 5.861251 8.775378 3.622988 2.825722 4.963483 4.985405 1.383739 2.545532 2.377645 4.293090 0.000000 7.045041 9.884840 2.300636 2.307945 4.729602 4.146201 2.440791 1.456278 3.696185 3.776674 1.434502 0.000000 8.555317 11.468206 4.071090 4.730991 2.301820 2.302903 4.207070 3.729595 5.024519 1.469824 2.823396 2.428197 0.000000 8.305305 11.174540 2.684155 3.559627 3.557542 2.734228 3.724449 2.444813 4.839691 2.477460 2.462119 1.412794 1.387009 0.000000 6.267590 9.202044 4.762444 4.251550 4.099574 4.721052 2.460240 3.826747 2.796467 3.753361 1.433435 2.462440 2.420274 2.814752 0.000000 7.626210 10.543088 4.942318 5.012799 2.730107 3.584698 3.709036 4.279519 4.166835 2.496557 2.442630 2.824803 1.425131 2.442719 1.370419 0.000000 1.451194 2.435621 9.871818 7.837727 11.416660 12.044164 5.964648 8.683059 4.784247 11.148021 7.156422 8.402707 9.758046 9.616714 7.398055 8.723850 0.000000 1.446779 4.403370 7.756074 5.872586 9.015231 9.624224 3.682868 6.543512 2.402587 8.724010 4.778610 6.084752 7.334914 7.239606 4.975629 6.309396 2.424995 0.000000 2.340933 1.429798 10.521182 8.400545 12.681091 13.145136 6.885662 9.380430 5.869412 12.321391 8.178371 9.309965 10.893784 10.605526 8.605259 9.960340 1.531411 3.688993 0.000000 2.308651 5.296055 6.281664 4.367010 8.194624 8.526803 2.305677 5.074701 1.300281 7.737124 3.557492 4.746219 6.292071 5.996786 4.096747 5.467112 3.661425 1.506454 4.621767 0.000000 9.222149 12.045431 2.342895 3.863770 3.913887 2.441598 4.616571 2.634224 5.824310 2.705506 3.462679 2.179538 2.167997 1.106231 3.920971 3.449104 10.569746 8.225712 11.489151 6.919607 0.000000 5.648133 8.553529 5.739804 4.938890 4.773203 5.691667 2.691266 4.717450 2.445335 4.639267 2.180509 3.450854 3.420783 3.910884 1.096168 2.144247 6.648946 4.266119 7.951856 3.677818 5.017111 0.000000 8.146151 11.022252 6.006544 6.100496 2.401103 3.896680 4.615048 5.377091 4.838076 2.686381 3.449261 3.923228 2.176731 3.423559 2.158341 1.098972 9.123584 6.759631 10.447440 6.119609 4.336668 2.498122 0.000000 4.696811 7.431279 3.743958 1.816024 7.037410 6.770149 1.052111 2.559265 2.132788 6.262250 2.113672 2.644011 4.810517 4.049026 3.408850 4.553492 6.128329 4.067922 6.839193 2.567477 4.759275 3.738564 5.530532 0.000000 2.088966 3.330139 10.184410 8.202169 11.431659 12.149987 6.232720 8.991510 5.010565 11.220503 7.353637 8.633039 9.863161 9.796962 7.491316 8.780777 1.102925 2.704871 2.204364 4.001018 10.772356 6.692055 9.116402 6.474409 0.000000 2.100446 2.495758 10.257270 8.283870 11.404081 12.156251 6.267865 9.058110 5.017998 11.212654 7.373073 8.671050 9.862525 9.822412 7.475310 8.758755 1.104646 2.670832 2.194257 4.028137 10.808859 6.652698 9.073021 6.537903 1.810304 0.000000 2.099440 4.979054 8.147912 6.359631 8.959590 9.703724 4.073902 6.941846 2.770014 8.753999 5.024872 6.369905 7.415597 7.437911 5.040096 6.313093 2.670326 1.107384 4.055791 2.180255 8.453231 4.239582 6.662200 4.570323 2.477449 3.000199 0.000000 2.094319 4.446284 8.149303 6.362609 8.951040 9.698023 4.072785 6.942863 2.766798 8.747078 5.021163 6.367869 7.409352 7.434261 5.032371 6.304779 2.715486 1.107610 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6.049385 12.329981 8.223457 9.281320 10.911062 10.572893 8.710215 10.042585 2.689751 4.155688 1.993680 4.863792 11.416029 8.125360 10.564881 6.845637 3.735856 2.667048 4.916741 4.124010 2.837576 2.332848 4.543121 0.000000 0.7426254 0.1009964 0.0898747 -18.76329 -14.24438 -14.22848 -14.09600 -14.07298 -10.01438 -9.99461 -9.98088 -9.97708 -9.97280 -9.96101 -9.96000 -9.95602 -9.95404 -9.94797 -1.19376 -1.17953 -1.02283 -1.00937 -0.98137 -0.97347 -0.94450 -0.86205 -0.82005 -0.78238 -0.74646 -0.71724 -0.67718 -0.66691 -0.63838 -0.60695 -0.57553 -0.56887 -0.55387 -0.52774 -0.52485 -0.51617 -0.51003 -0.50443 -0.49456 -0.48349 -0.47759 -0.46241 -0.45675 -0.44133 -0.43473 -0.42998 -0.42527 -0.41889 -0.40885 -0.39829 -0.38147 -0.36715 -0.36184 -0.35823 -0.30473 -0.30229 -0.29537 -0.29223 -0.28630 -0.27952 -0.27828 -0.27443 -0.26647 -0.25573 -0.24860 -0.23907 -0.22669 -0.22366 -0.14249 -0.12922 -0.08497 -0.06048 -0.03911 0.01991 0.03908 0.04273 0.06019 0.07066 0.07404 0.08645 0.08866 0.10406 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85940 0.94285 0.90599 0.95081 1.13469 1.34201 0.15626 0.38884 0.48290 1.13230 0.85955 0.94498 0.88937 1.16419 1.24483 1.05138 0.41690 0.44081 0.28798 1.13260 0.85892 0.98329 0.90957 1.08655 1.18835 1.07581 0.25203 0.32452 0.34919 1.13255 0.85901 0.97274 0.91951 0.96189 1.30766 1.09635 0.18280 0.42204 0.38689 1.13259 0.85893 0.98179 0.90454 1.36771 0.94666 1.03742 0.42674 0.19096 0.33791 1.13260 0.85893 0.98211 0.90594 1.14448 1.13700 1.06936 0.29458 0.30208 0.35441 1.15916 0.83101 0.82938 0.76843 0.93747 1.00379 1.14870 0.10733 0.22128 0.41988 1.15947 0.83054 0.89848 0.55756 0.96694 1.02509 0.99893 0.04266 0.19034 0.28224 1.15984 0.83020 0.89884 0.74342 0.92153 1.07299 0.89743 -0.06378 0.22303 0.27488 1.15948 0.83053 0.90039 0.55377 1.02520 0.97625 0.98869 0.17578 0.08524 0.27425 1.17440 0.81396 0.77239 0.31034 0.84762 0.93111 0.79373 -0.04402 -0.07884 0.14725 1.17423 0.81397 0.75388 0.36759 0.93772 0.79229 0.88892 -0.12972 -0.01982 0.21737 1.17430 0.81398 0.76316 0.35718 0.80372 0.93129 0.87156 -0.06677 -0.24883 0.18517 1.17435 0.81397 0.75308 0.61760 0.94423 0.93371 0.74623 0.17638 0.17053 0.18685 1.17430 0.81409 0.75037 0.54606 0.95672 0.89257 0.79678 0.05557 0.08127 0.21338 1.17439 0.81398 0.75714 0.57252 0.92340 0.94194 0.74903 0.08384 0.14852 0.20170 1.17442 0.81415 0.75402 0.59020 0.76173 0.87087 0.96375 0.00764 0.09569 0.22510 1.17437 0.81415 0.75039 0.61021 0.76151 0.89018 0.95952 0.01989 0.09809 0.18888 1.17438 0.81425 0.74841 0.59832 0.91557 0.90699 0.77851 0.16670 0.17414 0.05896 1.17443 0.81417 0.77985 0.49053 0.88024 0.92548 0.77148 0.02618 0.21774 0.21116 0.49231 0.17988 0.50528 0.20216 0.50348 0.20633 0.45932 0.17896 0.51762 0.28448 0.51303 0.26638 0.51151 0.26801 0.51163 0.26408 0.51436 0.27323 0.51114 0.27126 0.50473 0.23523 0.49238 0.16333 5.6650 -2.4829 0.2982 6.1924 -163.8700 -123.0691 -114.4068 -7.6551 1.8871 -5.6455 -30.0880 10.7129 19.3752 -7.6551 1.8871 -5.6455 -49.6949 -32.8822 14.5855 45.8667 1.5611 92.1308 -8.1150 5.0713 -6.9816 7.9253 -16070.1610 -1627.2664 -323.2576 -396.8449 139.0981 137.3729 -259.1897 -243.8123 -199.7204 -2273.1219 -2000.0178 -307.1401 -226.0009 -78.5234 39.3665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.13019999999983 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850567 0.000000 8.518732 10.506900 0.000000 6.424781 8.547861 2.276065 0.000000 10.175721 11.742016 6.273788 7.176011 0.000000 10.716502 12.425824 4.796588 6.315296 2.285578 0.000000 4.568482 6.810758 4.236671 2.608658 6.388579 6.411663 0.000000 7.270389 9.323382 1.285275 1.314679 6.065631 5.032960 2.953770 0.000000 3.458367 5.787547 5.625358 3.908322 6.963479 7.373048 1.389418 4.343071 0.000000 9.804953 11.489205 5.024075 6.107455 1.293658 1.291630 5.693205 4.925572 6.486606 0.000000 5.762838 7.826918 3.700820 2.862816 5.039421 5.057175 1.380079 2.547566 2.394281 4.313169 0.000000 6.992560 9.007275 2.375974 2.389639 4.791885 4.179434 2.467802 1.465146 3.732033 3.771193 1.444089 0.000000 8.393587 10.181383 4.130233 4.808699 2.369990 2.376125 4.217589 3.736590 5.046813 1.475659 2.837531 2.422192 0.000000 8.215367 10.113143 2.731531 3.642577 3.633309 2.767881 3.753665 2.448229 4.881639 2.478718 2.487603 1.412032 1.398752 0.000000 6.084176 7.975306 4.836831 4.290886 4.166563 4.807935 2.443858 3.827323 2.797217 3.777284 1.433224 2.461246 2.432601 2.839112 0.000000 7.437933 9.188598 5.014598 5.081939 2.774549 3.661674 3.718137 4.289924 4.189676 2.502995 2.462327 2.825962 1.422758 2.460993 1.392461 0.000000 1.478513 2.468678 9.980192 7.883866 11.289702 11.999998 5.959351 8.724177 4.750120 11.024854 7.105260 8.390154 9.648493 9.573245 7.272900 8.591895 0.000000 1.468976 4.154744 7.837877 5.833583 9.153957 9.764565 3.692753 6.559005 2.428738 8.814912 4.822862 6.133512 7.410809 7.310231 5.045707 6.405005 2.453120 0.000000 2.393530 1.463821 10.682077 8.577678 12.239651 12.876250 6.877888 9.470480 5.793436 11.942956 8.033021 9.238943 10.572169 10.436254 8.273796 9.573770 1.528559 3.739578 0.000000 2.389277 4.994152 6.353924 4.333550 8.272996 8.609483 2.300080 5.080747 1.311058 7.768503 3.564621 4.767879 6.314851 6.027816 4.107490 5.499884 3.736918 1.501271 4.773359 0.000000 9.140021 11.021741 2.373731 3.949777 3.985312 2.449303 4.639243 2.640026 5.856590 2.702607 3.475969 2.175313 2.173551 1.092959 3.932070 3.454596 10.530057 8.277884 11.349487 6.938260 0.000000 5.416733 7.263550 5.802959 4.947270 4.841959 5.786034 2.646795 4.703805 2.414073 4.670649 2.164222 3.440800 3.434239 3.930088 1.091233 2.170678 6.482669 4.335293 7.541996 3.671771 5.023036 0.000000 7.913254 9.519394 6.072260 6.161568 2.427011 3.980409 4.613706 5.381826 4.849518 2.697852 3.461133 3.918559 2.174130 3.437184 2.173036 1.093086 8.947826 6.862215 9.952842 6.148419 4.339720 2.530879 0.000000 4.782993 7.046273 3.784984 1.785363 7.061361 6.776236 1.041616 2.532414 2.156181 6.226296 2.061349 2.613530 4.770608 4.018621 3.360504 4.521613 6.226214 4.084705 7.039132 2.586587 4.725462 3.678427 5.493245 0.000000 2.135391 3.439240 10.351776 8.196644 11.867165 12.536797 6.373185 9.102188 5.187534 11.577334 7.574658 8.838879 10.181568 10.060393 7.802329 9.143735 1.111726 2.776809 2.195103 4.077434 11.002663 7.026290 9.523042 6.571085 0.000000 2.128062 2.704374 10.327527 8.340544 10.990601 11.902937 6.175036 9.052534 4.860676 10.851331 7.180911 8.543228 9.538233 9.624771 7.126941 8.374896 1.110346 2.667375 2.179494 4.075730 10.632838 6.228110 8.599689 6.609850 1.813785 0.000000 2.118842 4.818704 8.308169 6.268760 9.744926 10.340712 4.278987 7.048246 3.105344 9.404085 5.422378 6.690475 8.005198 7.879446 5.673324 7.016574 2.668243 1.114635 4.092434 2.152580 8.826667 4.976492 7.466610 4.585837 2.524193 2.940354 0.000000 2.142605 4.289643 8.156431 6.331949 8.663599 9.516923 3.920390 6.872483 2.534886 8.471950 4.811715 6.217482 7.141015 7.250168 4.712608 5.990768 2.781885 1.108856 4.092961 2.154231 8.280053 3.832456 6.289426 4.546666 3.254375 2.530849 1.803598 0.000000 3.370485 2.060085 11.767002 9.657725 13.128831 13.861210 7.905158 10.547079 6.765119 12.892021 9.042318 10.281900 11.540514 11.460520 9.206841 10.488474 2.172075 4.593960 1.102770 5.757677 12.393349 8.415963 10.803418 8.098174 2.540306 2.529043 4.804157 4.839145 0.000000 2.626959 2.133418 10.492971 8.327161 12.627646 13.078180 6.923987 9.325544 5.985004 12.223400 8.163080 9.267343 10.813780 10.534539 8.587369 9.922593 2.166580 4.042196 1.110280 4.849544 11.385691 7.959615 10.406028 6.919194 2.523938 3.093953 4.322735 4.640192 1.800814 0.000000 2.662010 5.217763 6.118027 3.924456 8.898533 8.976976 2.573951 4.903016 2.134710 8.260801 3.951310 4.917507 6.786109 6.278686 4.789969 6.159212 4.049325 2.229803 4.892297 1.105276 7.076838 4.543900 6.921332 2.394312 4.275727 4.636496 2.640382 3.126433 5.915213 4.713504 0.000000 2.398133 0.992363 9.547685 7.627437 10.896101 11.500395 5.925828 8.375053 4.980248 10.594604 6.922453 8.066958 9.278531 9.171938 7.124145 8.337302 2.567852 3.642466 1.993399 4.257881 10.064108 6.477760 8.721459 6.153354 3.609588 2.865132 4.462417 3.815468 2.871288 2.435474 4.479012 0.000000 0.6086485 0.1075604 0.0958246 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8110 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.32D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1056.57912516334 -1056.64082465677 -0.061699493431 -1053.97978882822 2.661035828545 -1056.69941205489 -2.719623226670 -1057.01834537477 -0.318933319877 -1056.86044648764 0.157898887128 -1057.01238432580 -0.151937838163 -1057.02706073820 -0.014676412399 -1057.08481187641 -0.057751138209 -1057.08633286397 -0.001520987559 -1057.08666461467 -0.000331750703 -1057.08677709401 -0.000112479339 -1057.08679012355 -0.000013029533 -1057.08681007611 -0.000019952564 -1057.08680591723 0.000004158878 -1057.08681081467 -0.000004897433 -1057.08681124883 -0.000000434169 -1057.08681128660 -0.000000037767 -1057.08681131916 -0.000000032562 -1057.08681132198 -0.000000002818 -1057.08681132313 -0.000000001147 -1057.08681132322 -0.000000000095 -1057.08681132324 -0.000000000019 -1057.08681132 23 1.053884574733e+03 -5.380988019987e+03 1.816928322493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22878260e+00 -9.76866954e-01 1.17303649e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001811513 0.008517761 0.000368876 0.016019188 0.009078640 -0.020651115 -0.079465110 0.057767718 0.012407828 0.089317022 0.029128678 0.016409742 -0.013218518 -0.092852399 -0.030956721 -0.070380210 0.067413379 0.016166112 0.007416457 0.003056480 0.001562557 -0.007508490 -0.067164546 -0.022271746 -0.005380334 -0.002291526 -0.001166069 0.066557856 0.022593402 0.012537022 0.007396984 0.010728684 0.004048660 -0.010864269 -0.020762857 -0.007571304 0.017594427 -0.005658225 -0.000433364 -0.008825115 0.015841416 0.004407857 0.021900316 0.001510954 0.002211535 -0.021484968 -0.007756151 -0.004217338 0.000254136 0.007486964 0.011431634 0.003030793 0.007542178 0.001391633 0.010013026 -0.011366745 0.006261971 0.002070229 -0.008430386 -0.002690905 0.005950332 -0.005280413 -0.001218869 -0.000585725 0.004243795 0.001333641 0.000992588 0.003343336 0.001160614 -0.009491043 -0.010333867 -0.004052930 0.001074196 -0.005587466 0.002849232 0.005714502 -0.002864757 -0.001645894 -0.003749243 -0.003889030 -0.000856984 -0.004424341 -0.004140053 -0.001691356 -0.004968123 -0.000074444 0.002413697 -0.003926516 -0.005512619 0.005542320 -0.004704826 0.001768354 0.000278302 -0.004513708 0.003943746 -0.003358640 0.092852399 0.023558398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1057.12468657961 -1057.12472524609 -0.000038666485 -1057.12472268279 0.000002563303 -1057.12472702834 -0.000004345548 -1057.12471932326 0.000007705081 -1057.12472727696 -0.000007953702 -1057.12472757089 -0.000000293934 -1057.12472758243 -0.000000011541 -1057.12472762018 -0.000000037749 -1057.12472762510 -0.000000004912 -1057.12472762526 -0.000000000162 -1057.12472762527 -0.000000000010 -1057.12472763 12 1.052642775074e+03 -5.363165925814e+03 1.808829174370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823716 -18.823302 -18.808185 -18.807916 -18.796866 -18.761929 -14.235598 -14.220185 -14.102684 -14.085532 -10.021731 -10.008643 -9.993954 -9.984460 -9.982234 -9.969083 -9.967172 -9.964443 -9.957085 -9.955082 -1.130993 -1.117457 -0.988934 -0.973153 -0.965904 -0.962273 -0.928571 -0.866072 -0.825259 -0.782883 -0.747996 -0.717894 -0.681707 -0.674386 -0.647024 -0.614584 -0.574334 -0.571272 -0.560700 -0.533287 -0.520963 -0.506412 -0.493155 -0.489985 -0.483680 -0.477777 -0.475631 -0.457301 -0.455048 -0.451009 -0.436133 -0.433478 -0.426968 -0.418333 -0.408853 -0.396442 -0.376139 -0.370461 -0.370151 -0.361755 -0.310728 -0.304756 -0.295280 -0.292455 -0.287502 -0.283902 -0.275530 -0.274630 -0.265417 -0.259109 -0.246787 -0.241595 -0.233738 -0.224557 -0.161310 -0.147215 -0.097941 -0.072952 -0.049549 0.018984 0.024948 0.045211 0.053230 0.062376 0.063474 0.069295 0.078185 0.087565 0.099607 0.106391 0.112799 0.122740 0.126928 0.127704 0.136533 0.139624 0.146105 0.149526 0.150599 0.160828 0.167900 0.181635 0.184512 0.190633 0.193186 0.214971 0.221979 0.225243 0.243680 0.248023 0.262880 0.268453 0.272819 0.285845 0.288451 0.294678 0.298747 0.303956 0.304473 0.317001 0.318593 0.331352 0.332163 0.337311 0.344446 0.350315 0.355644 0.361359 0.364255 0.369620 0.380958 0.390086 0.418098 0.427875 0.435173 0.447148 0.456607 0.464145 0.469235 0.491676 0.516209 0.531128 0.533678 0.540186 0.550451 0.562037 0.568198 0.577202 0.584905 0.588966 0.609048 0.636587 0.642924 0.652470 0.656770 0.664884 0.675171 0.689799 0.704637 0.713082 0.731826 0.761801 0.790501 0.803412 0.807155 0.815774 0.821224 0.837584 0.855841 0.865256 0.880328 0.894830 0.899173 0.922886 0.934717 0.945642 0.952999 0.965012 0.999240 1.013691 1.033120 1.043375 1.058954 1.067117 1.085865 1.092583 1.119898 1.125366 1.156643 1.186776 1.219446 1.246322 1.284620 1.328893 1.363233 1.407157 1.421456 1.481795 1.543639 1.574457 1.623346 1.702795 1.717147 1.761536 22.201337 22.392414 22.470294 22.515001 22.537134 22.543677 22.586794 22.602404 22.660305 22.719562 31.313932 31.342798 31.417288 31.484977 41.433320 41.440905 41.469020 41.491142 41.527160 41.556297 29.116870 29.116580 29.116790 29.116820 29.118365 29.119173 22.047037 22.046791 22.044003 22.046914 15.955571 15.954083 15.953975 15.958431 15.954464 15.952881 15.958783 15.954138 15.959240 15.953955 2.479366 2.491828 2.089246 2.729766 2.438716 2.814099 2.574911 1.756298 1.861114 1.960596 1.792609 1.712174 2.053086 1.839500 1.872120 1.646574 1.717967 1.653738 2.013594 1.734809 1.473905 2.421650 1.647250 1.761153 2.146904 1.706809 1.364394 1.718437 2.206483 1.377728 1.349867 2.179105 1.382220 1.479300 1.528733 1.383918 1.471870 1.290306 1.478629 1.393213 1.802012 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85938 0.94365 0.91928 0.95713 1.14331 1.30398 0.18155 0.40439 0.45665 1.13237 0.85949 0.94799 0.90592 1.07574 1.31660 1.04198 0.29810 0.51186 0.35118 1.13277 0.85880 0.99335 0.93356 1.02276 1.13833 1.12349 0.25979 0.33715 0.38038 1.13272 0.85890 0.98250 0.94237 0.94161 1.27408 1.08246 0.21970 0.43935 0.38693 1.13277 0.85882 0.99173 0.92919 1.35196 0.91712 1.01540 0.44722 0.22778 0.33483 1.13277 0.85881 0.99213 0.92986 1.07809 1.09026 1.11600 0.29895 0.31849 0.38620 1.15917 0.83100 0.83109 0.76315 0.94291 1.02451 1.12403 0.11989 0.24066 0.38336 1.15965 0.83049 0.89150 0.65132 0.94036 0.99283 0.97761 0.05979 0.19277 0.27634 1.15992 0.83014 0.90626 0.75092 0.89446 1.04386 0.92819 -0.03590 0.23531 0.26462 1.15965 0.83048 0.89362 0.64490 0.99197 0.95125 0.96877 0.16670 0.10881 0.26636 1.17439 0.81398 0.77212 0.31284 0.84746 0.91393 0.81043 -0.04423 -0.03434 0.11596 1.17428 0.81398 0.75567 0.36888 0.93624 0.79493 0.86969 -0.12571 -0.01632 0.16440 1.17434 0.81401 0.76414 0.36286 0.80752 0.92342 0.86038 -0.08979 -0.19141 0.12724 1.17436 0.81397 0.75592 0.61434 0.93932 0.91094 0.77130 0.16480 0.16811 0.18211 1.17432 0.81409 0.75110 0.55867 0.94867 0.88132 0.80508 0.08617 0.09895 0.17490 1.17441 0.81400 0.75825 0.57773 0.90239 0.91833 0.78459 0.09419 0.14966 0.19365 1.17444 0.81420 0.75071 0.59393 0.75058 0.87927 0.95201 0.03189 0.11825 0.18327 1.17438 0.81419 0.74818 0.62340 0.79155 0.88275 0.92997 0.02856 0.11733 0.16755 1.17440 0.81425 0.74458 0.60641 0.91483 0.93636 0.74037 0.14694 0.18496 0.05720 1.17442 0.81419 0.77906 0.46899 0.87299 0.91464 0.78613 0.01947 0.18880 0.19914 0.49589 0.16713 0.50678 0.19490 0.50469 0.20054 0.46252 0.18535 0.51215 0.29216 0.51182 0.27528 0.50863 0.28705 0.51013 0.26079 0.51399 0.27198 0.51174 0.28356 0.50889 0.24866 0.48289 0.16596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.301727 -0.441228 -0.180370 -0.260623 -0.206812 -0.201549 -0.419767 0.027341 0.022219 0.017490 0.317456 0.263951 0.447302 -0.495162 -0.293272 -0.367206 -0.248540 -0.277858 -0.320309 -0.217844 0.336981 0.298317 0.294762 0.352128 0.195694 0.212903 0.204317 0.229081 0.214032 0.204692 0.242446 0.351152 0.00000 2.55036285e+00 -1.17241606e+00 1.36319767e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4824 -2.9800 3.4649 7.9314 -147.4170 -124.0790 -123.0426 -7.9202 12.3235 -8.6282 -15.9041 7.4338 8.4703 -7.9202 12.3235 -8.6282 153.8634 -33.3364 54.1167 34.4269 -20.7175 211.1676 -26.5424 3.9827 -4.0501 18.0577 -12371.1765 -1464.6128 -876.4566 -245.9105 255.9535 273.5310 -354.6505 -233.7352 -313.6672 -2120.2967 -2374.2506 -405.7953 -265.4496 -96.5536 58.5972 0 -1057.1247276 8.156E-9 1.897E-5 -11.8243238,5.5268827,6.2974412,-5.8884533,9.1621977,-6.4148331 C01 [X(C10H12N4O6)] 2.5503628 -1.1724161 1.3631977 @ -0.000018335 -0.000015839 -0.000006361 -0.000014929 -0.000001826 -0.000025677 -0.000006536 -0.000008834 -0.000013433 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-0.000016043 0.000021354 0.000002520 0.000001519 0.000013749 -0.000016209 0.000012423 272.13019999999983 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243613 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.13019999999983 0 1 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25563.inp" -scrdir="/scratch/" chk=000243613-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243613 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 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 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| 0.000110 0.000033 0.045500 0.012896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.5692404559 224 528 224 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.13019999999983 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850567 0.000000 8.518731 10.506900 0.000000 6.424781 8.547861 2.276065 0.000000 10.175721 11.742016 6.273788 7.176011 0.000000 10.716503 12.425825 4.796588 6.315296 2.285578 0.000000 4.568482 6.810758 4.236671 2.608658 6.388578 6.411664 0.000000 7.270389 9.323381 1.285275 1.314679 6.065630 5.032960 2.953770 0.000000 3.458367 5.787547 5.625357 3.908322 6.963478 7.373049 1.389417 4.343070 0.000000 9.804954 11.489206 5.024075 6.107455 1.293658 1.291631 5.693206 4.925572 6.486606 0.000000 5.762839 7.826918 3.700819 2.862816 5.039421 5.057175 1.380080 2.547566 2.394281 4.313170 0.000000 6.992560 9.007275 2.375974 2.389639 4.791885 4.179435 2.467802 1.465146 3.732033 3.771194 1.444089 0.000000 8.393587 10.181383 4.130232 4.808699 2.369990 2.376126 4.217588 3.736589 5.046812 1.475659 2.837531 2.422192 0.000000 8.215367 10.113143 2.731530 3.642577 3.633309 2.767882 3.753665 2.448229 4.881639 2.478719 2.487603 1.412032 1.398752 0.000000 6.084177 7.975306 4.836831 4.290886 4.166563 4.807936 2.443858 3.827323 2.797217 3.777285 1.433224 2.461246 2.432601 2.839112 0.000000 7.437933 9.188598 5.014598 5.081939 2.774548 3.661674 3.718137 4.289923 4.189676 2.502996 2.462327 2.825962 1.422758 2.460994 1.392462 0.000000 1.478513 2.468677 9.980192 7.883866 11.289701 11.999999 5.959351 8.724177 4.750120 11.024855 7.105260 8.390154 9.648493 9.573245 7.272900 8.591895 0.000000 1.468977 4.154744 7.837876 5.833582 9.153956 9.764565 3.692752 6.559004 2.428738 8.814912 4.822862 6.133511 7.410808 7.310230 5.045706 6.405004 2.453121 0.000000 2.393531 1.463821 10.682077 8.577678 12.239651 12.876251 6.877888 9.470480 5.793437 11.942957 8.033021 9.238944 10.572169 10.436255 8.273797 9.573770 1.528559 3.739579 0.000000 2.389277 4.994153 6.353924 4.333550 8.272996 8.609484 2.300080 5.080747 1.311058 7.768504 3.564621 4.767878 6.314850 6.027817 4.107490 5.499885 3.736918 1.501271 4.773360 0.000000 9.140022 11.021741 2.373731 3.949777 3.985311 2.449303 4.639244 2.640026 5.856590 2.702607 3.475969 2.175313 2.173551 1.092959 3.932070 3.454596 10.530057 8.277883 11.349488 6.938260 0.000000 5.416734 7.263550 5.802958 4.947270 4.841959 5.786034 2.646795 4.703804 2.414073 4.670649 2.164222 3.440800 3.434238 3.930088 1.091233 2.170678 6.482669 4.335293 7.541997 3.671772 5.023036 0.000000 7.913255 9.519394 6.072260 6.161567 2.427011 3.980410 4.613705 5.381826 4.849518 2.697852 3.461133 3.918559 2.174130 3.437184 2.173035 1.093085 8.947825 6.862214 9.952842 6.148419 4.339719 2.530878 0.000000 4.782993 7.046273 3.784984 1.785363 7.061360 6.776236 1.041616 2.532413 2.156181 6.226296 2.061349 2.613529 4.770608 4.018620 3.360504 4.521612 6.226214 4.084704 7.039132 2.586587 4.725462 3.678427 5.493244 0.000000 2.135391 3.439240 10.351776 8.196644 11.867165 12.536798 6.373185 9.102187 5.187534 11.577335 7.574658 8.838879 10.181567 10.060393 7.802329 9.143735 1.111727 2.776809 2.195103 4.077435 11.002663 7.026291 9.523042 6.571085 0.000000 2.128062 2.704374 10.327527 8.340544 10.990601 11.902938 6.175036 9.052534 4.860677 10.851332 7.180912 8.543229 9.538233 9.624772 7.126941 8.374896 1.110346 2.667376 2.179494 4.075731 10.632838 6.228110 8.599690 6.609850 1.813785 0.000000 2.118842 4.818705 8.308169 6.268760 9.744926 10.340712 4.278986 7.048245 3.105343 9.404085 5.422378 6.690475 8.005197 7.879446 5.673324 7.016574 2.668244 1.114636 4.092435 2.152580 8.826667 4.976492 7.466610 4.585837 2.524193 2.940355 0.000000 2.142604 4.289642 8.156431 6.331948 8.663600 9.516924 3.920390 6.872482 2.534885 8.471950 4.811715 6.217482 7.141014 7.250168 4.712609 5.990769 2.781885 1.108856 4.092961 2.154231 8.280053 3.832457 6.289426 4.546666 3.254375 2.530849 1.803598 0.000000 3.370485 2.060085 11.767002 9.657725 13.128832 13.861211 7.905159 10.547079 6.765119 12.892022 9.042318 10.281901 11.540514 11.460521 9.206842 10.488474 2.172075 4.593961 1.102770 5.757678 12.393349 8.415964 10.803418 8.098175 2.540306 2.529043 4.804158 4.839145 0.000000 2.626959 2.133418 10.492971 8.327161 12.627646 13.078181 6.923987 9.325544 5.985004 12.223401 8.163080 9.267343 10.813780 10.534540 8.587370 9.922593 2.166580 4.042197 1.110281 4.849544 11.385692 7.959615 10.406028 6.919195 2.523938 3.093953 4.322735 4.640191 1.800814 0.000000 2.662010 5.217763 6.118027 3.924456 8.898532 8.976977 2.573951 4.903016 2.134710 8.260801 3.951309 4.917507 6.786108 6.278686 4.789969 6.159212 4.049325 2.229803 4.892298 1.105275 7.076838 4.543900 6.921331 2.394312 4.275727 4.636497 2.640382 3.126432 5.915214 4.713505 0.000000 2.398133 0.992363 9.547685 7.627437 10.896101 11.500396 5.925828 8.375053 4.980249 10.594605 6.922454 8.066959 9.278531 9.171939 7.124146 8.337303 2.567852 3.642467 1.993399 4.257881 10.064109 6.477761 8.721459 6.153355 3.609589 2.865133 4.462418 3.815468 2.871289 2.435474 4.479012 0.000000 C10H12N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.13019999999983 AuxInfo=1/0/N:16,15,20,19,18,17,14,13,11,12,9,7,10,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.2,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1NNN2NC3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;;;;s3s4;s7;s5s6;s7;s8s11;s10;s12s13;s11;s13s15;s1;s1;s2s17;s9s18;s14;s15;s16;s7;s17;s17;s18;s18;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6086486 0.1075603 0.0958246 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= 10440 NPrTT= 54412 LenC2= 8110 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.32D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1056.57771267130 -1056.65603160588 -0.078318934586 -1054.75746819928 1.898563406598 -1054.79792312378 -0.040454924500 -1054.36127091090 0.436652212883 -1057.05915028828 -2.697879377377 -1056.97072438692 0.088425901358 -1057.08552755381 -0.114803166894 -1057.11200677879 -0.026479224977 -1057.12051365963 -0.008506880841 -1057.12435699518 -0.003843335544 -1057.12453489898 -0.000177903798 -1057.12464906124 -0.000114162265 -1057.12466359051 -0.000014529271 -1057.12469584659 -0.000032256078 -1057.12469235521 0.000003491383 -1057.12469607939 -0.000003724179 -1057.12469661515 -0.000000535763 -1057.12469664121 -0.000000026062 -1057.12469666670 -0.000000025489 -1057.12469667765 -0.000000010951 -1057.12469667832 -0.000000000669 -1057.12469667837 -0.000000000052 -1057.12469667839 -0.000000000015 -1057.12469668 24 1.052643006315e+03 -5.363166440698e+03 1.808829497249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237506. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 1.37D+03 2.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.15D+03 8.96D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 2.64D+00 1.29D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 2.03D-03 4.37D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 4.66D-07 6.36D-05. 22 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 5.41D-11 9.83D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 1.34D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.959 -18.387 190.905 30.427 8.150 88.434 708.312 -28.534 480.820 93.841 34.106 145.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1878S 2018-01-20T16:33:03.000+01:00 -18.82370 -18.82330 -18.80818 -18.80792 -18.79686 -18.76193 -14.23559 -14.22018 -14.10268 -14.08554 -10.02172 -10.00864 -9.99394 -9.98446 -9.98224 -9.96908 -9.96717 -9.96444 -9.95708 -9.95508 -1.13099 -1.11746 -0.98893 -0.97315 -0.96590 -0.96227 -0.92857 -0.86607 -0.82526 -0.78288 -0.74799 -0.71789 -0.68170 -0.67438 -0.64702 -0.61458 -0.57433 -0.57127 -0.56070 -0.53329 -0.52096 -0.50641 -0.49315 -0.48998 -0.48368 -0.47777 -0.47563 -0.45730 -0.45505 -0.45101 -0.43613 -0.43348 -0.42697 -0.41833 -0.40885 -0.39644 -0.37614 -0.37046 -0.37015 -0.36175 -0.31073 -0.30475 -0.29528 -0.29245 -0.28750 -0.28390 -0.27553 -0.27463 -0.26542 -0.25911 -0.24678 -0.24159 -0.23374 -0.22455 -0.16131 -0.14722 -0.09794 -0.07295 -0.04954 0.01899 0.02496 0.04522 0.05324 0.06238 0.06347 0.06930 0.07819 0.08758 0.09961 0.10640 0.11281 0.12275 0.12693 0.12774 0.13656 0.13963 0.14612 0.14954 0.15061 0.16083 0.16790 0.18163 0.18453 0.19066 0.19318 0.21500 0.22203 0.22526 0.24370 0.24808 0.26288 0.26849 0.27281 0.28587 0.28851 0.29469 0.29878 0.30394 0.30447 0.31699 0.31859 0.33140 0.33218 0.33729 0.34449 0.35033 0.35564 0.36135 0.36429 0.36964 0.38097 0.39009 0.41810 0.42788 0.43516 0.44715 0.45659 0.46415 0.46925 0.49171 0.51621 0.53111 0.53367 0.54018 0.55045 0.56203 0.56821 0.57720 0.58491 0.58898 0.60910 0.63658 0.64292 0.65247 0.65677 0.66487 0.67517 0.68981 0.70464 0.71307 0.73183 0.76178 0.79050 0.80341 0.80715 0.81576 0.82123 0.83757 0.85584 0.86526 0.88031 0.89482 0.89917 0.92289 0.93474 0.94564 0.95301 0.96502 0.99925 1.01370 1.03313 1.04343 1.05899 1.06717 1.08588 1.09266 1.11992 1.12539 1.15664 1.18677 1.21946 1.24632 1.28468 1.32892 1.36324 1.40714 1.42145 1.48177 1.54362 1.57446 1.62334 1.70280 1.71714 1.76153 22.20134 22.39242 22.47029 22.51501 22.53714 22.54368 22.58679 22.60241 22.66031 22.71957 31.31394 31.34280 31.41729 31.48498 41.43333 41.44091 41.46902 41.49115 41.52717 41.55630 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.301709 -0.441225 -0.180378 -0.260665 -0.206829 -0.201549 -0.419941 0.027282 0.022221 0.017457 0.317866 0.264046 0.447553 -0.495438 -0.293493 -0.367304 -0.248571 -0.277862 -0.320344 -0.217913 0.337070 0.298383 0.294773 0.352163 0.195712 0.212912 0.204317 0.229085 0.214033 0.204701 0.242497 0.351150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N N N C C C C C C C C C C -0.301709 -0.090075 -0.180378 -0.260665 -0.206829 -0.201549 -0.067779 0.027282 0.022221 0.017457 0.317866 0.264046 0.447553 -0.158367 0.004889 -0.072531 0.160054 0.155539 0.098391 0.024584 0.00000 -2.67272969e+00 -2.06873975e-01 -1.59714200e+00 3.39959300e+02 -1.83872775e+01 1.90904722e+02 3.04266708e+01 8.15019275e+00 8.84337825e+01 -6.9697 -2.2354 -0.0005 -0.0002 0.0003 0.3126 14.6754 26.6898 40.8229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6412 26.6872 40.8082 50.9303 60.3921 71.4131 88.0974 103.1755 130.8634 153.8459 161.0456 162.8164 188.4419 214.5197 258.7254 292.5975 310.7739 333.2083 343.0450 370.6103 392.9080 441.4795 444.6204 461.2120 503.3011 512.1993 518.3855 551.9761 615.8497 653.1725 654.7978 678.6926 707.5504 728.1755 755.3236 811.4845 821.8893 827.2884 865.3444 870.9039 887.7634 899.5478 958.9147 964.4105 988.8873 1010.7924 1014.5635 1044.0631 1057.2903 1070.0950 1089.2109 1102.0325 1135.3644 1139.8444 1167.8430 1187.6016 1192.6212 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