Gaussian 09 GINC-KIMIK2076 CBGUSER 000218112 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16788.inp" -scrdir="/scratch/" chk=000218112.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 000218112 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 12 12 12 13 13 14 15 15 16 16 17 18 18 14 17 9 10 9 11 22 11 12 25 10 11 8 9 10 19 13 20 21 14 23 24 18 26 15 16 27 17 28 29 30 31 1.4118 1.3978 1.209 1.2057 1.4345 1.4286 1.0252 1.4041 1.4905 1.0229 1.4143 1.3248 1.5431 1.5097 1.5453 1.1274 1.5028 1.114 1.1114 1.4819 1.125 1.1181 1.3308 1.0912 1.3704 1.4426 1.0778 1.3702 1.0735 1.067 1.0811 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 9 9 11 11 11 12 10 8 8 8 9 9 10 7 7 7 13 13 20 2 2 4 3 3 6 4 4 5 5 5 5 14 14 23 8 8 18 1 1 12 14 14 16 15 15 17 1 1 16 13 13 30 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 11 22 22 12 25 25 11 9 10 19 10 19 19 13 20 21 20 21 21 4 7 7 6 7 7 5 6 6 14 23 24 23 24 24 18 26 26 12 15 15 16 27 27 17 28 28 16 29 29 30 31 31 105.493 121.4908 117.0364 121.2965 118.492 117.4142 113.7607 122.5714 109.4412 108.9344 107.8227 116.5474 107.1354 106.6029 112.2849 108.3592 109.2778 110.8774 110.0892 105.7217 116.9385 125.8192 117.2407 120.9599 120.5959 118.4421 115.4668 122.8802 121.5963 112.177 109.4279 107.1072 109.7714 111.1659 107.024 123.3015 114.7424 121.9551 114.4808 110.2287 135.2897 106.7828 127.2133 126.0038 106.8913 125.0513 128.0572 110.6038 113.1193 136.2764 123.2984 123.7597 112.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 11 11 22 22 9 9 22 22 12 12 25 25 11 11 11 25 25 25 11 11 10 10 9 9 9 10 10 10 19 19 19 8 8 10 10 19 19 8 8 9 9 19 19 7 7 20 20 21 21 5 5 23 23 24 24 8 8 26 26 1 1 12 12 14 14 27 27 15 15 28 28 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 17 17 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 12 15 16 29 2 7 2 7 5 6 5 6 4 6 4 6 14 23 24 14 23 24 3 7 4 5 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 3 6 3 6 3 6 18 26 18 26 18 26 1 15 1 15 1 15 30 31 30 31 16 27 16 27 17 28 17 28 1 29 1 29 -179.9401 -0.2193 0.2055 -179.5917 -179.7456 -0.1831 5.0211 -175.4163 -170.3267 6.9705 4.7039 -177.9988 -172.1933 10.4715 -29.2579 153.4069 81.0684 -41.0126 -156.6946 -63.1581 174.7609 59.0789 176.5652 -2.9051 -5.2398 171.8952 -60.2885 176.9055 62.1638 68.1853 -54.6207 -169.3624 -176.4993 60.6947 -54.047 -63.6081 116.8729 172.2665 -7.2526 53.0382 -126.4809 65.1238 -115.4038 -170.4917 8.9806 -50.9765 128.4958 -92.8013 87.5585 28.5731 -151.0671 145.2069 -34.4333 94.8473 -84.7803 -143.2676 37.1048 -25.0515 155.3209 -179.6049 0.846 0.0099 -179.5392 0.1512 -179.8731 179.79 -0.2343 -0.0216 179.8189 -179.9977 -0.1571 -0.1174 179.6128 -179.9516 -0.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 8054 LenP2D= 26488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.44D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00139 0.00235 0.00338 0.00634 0.00670 0.00954 0.01260 0.01507 0.01606 0.01673 0.01826 0.01887 0.02095 0.02319 0.02974 0.03018 0.03085 0.03343 0.03756 0.04067 0.04505 0.04517 0.04934 0.05114 0.05492 0.05778 0.06188 0.06588 0.09115 0.10100 0.12873 0.13287 0.15137 0.15716 0.15904 0.15958 0.15999 0.16000 0.16008 0.16166 0.17740 0.20093 0.21765 0.21899 0.22022 0.22405 0.22470 0.23464 0.24511 0.24818 0.24996 0.25145 0.25606 0.26086 0.28430 0.30529 0.30787 0.31008 0.31492 0.31802 0.32157 0.32342 0.32439 0.33367 0.34577 0.34697 0.35666 0.36091 0.36343 0.36862 0.37517 0.38456 0.39651 0.41250 0.41983 0.42907 0.43523 0.44035 0.44543 0.47559 0.47869 0.52772 0.59087 0.62234 0.87423 1.00969 RFO step: Lambda=-2.13963129D-08. 1 2 3 0.00177335 0.00000109 0.00000000 0.00000058 0.00000007 0.00000007 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 A52 A53 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 2.68199 2.66012 2.37935 2.38404 2.66207 2.67098 1.93770 2.59604 2.80508 1.92956 2.65188 2.50841 2.97900 2.88079 2.93029 2.09134 2.86195 2.08588 2.09118 2.82996 2.08016 2.08684 2.56322 2.08152 2.61623 2.73932 2.05649 2.61515 2.05623 2.05294 2.07126 2.07273 1.85873 2.14720 2.01862 2.11693 2.11619 2.09781 2.05472 2.09421 1.92215 1.91807 1.84860 2.02958 1.86475 1.87058 1.98303 1.85951 1.86824 1.93255 1.92068 1.89644 2.09931 2.16608 2.01765 2.12159 2.07116 2.09029 2.01540 2.17334 2.09444 1.97879 1.85897 1.88447 1.90445 1.92828 1.90672 2.17395 2.02818 2.08096 2.03224 1.90812 2.34230 1.87260 2.18674 2.22377 1.86700 2.21356 2.20262 1.91831 2.01971 2.34511 2.12331 2.11950 2.04037 -3.11501 -0.00319 0.00059 -3.13127 -3.09730 0.06172 0.01311 -3.11105 -3.10217 0.04347 0.07232 -3.06523 -3.06017 0.07758 -0.10464 3.03311 1.61992 -0.47477 -2.52087 -1.34004 2.84845 0.80235 3.07748 -0.08227 -0.03212 3.11369 -1.05548 3.09497 1.06846 1.20241 -0.93033 -2.95684 -3.06571 1.08474 -0.94177 -1.08880 2.03461 2.99828 -0.16150 0.91119 -2.24858 1.10406 -2.01989 -2.98096 0.17826 -0.89703 2.26220 -1.93878 1.21815 0.15299 -2.97327 2.24993 -0.87633 1.42098 -1.68142 -2.79360 0.38720 -0.69701 2.48379 -3.13327 0.01504 -0.00744 3.14086 0.00445 -3.12522 3.10884 -0.02082 -0.00402 3.13502 3.12532 -0.01883 0.00208 3.13141 -3.13698 -0.00765 0.00000 0.00001 0.00005 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00013 0.00010 -0.00013 -0.00011 -0.00049 -0.00071 -0.00013 -0.00035 0.00052 0.00042 0.00014 0.00003 0.00019 0.00030 0.00022 0.00033 0.00128 0.00132 0.00128 0.00126 0.00130 0.00126 0.00027 0.00011 -0.00008 -0.00019 -0.00005 0.00005 -0.00009 0.00008 0.00018 0.00005 -0.00006 0.00004 -0.00009 0.00067 0.00090 0.00048 0.00071 0.00076 0.00099 -0.00081 -0.00065 -0.00059 -0.00044 -0.00082 -0.00066 0.00138 0.00131 0.00131 0.00123 0.00135 0.00128 -0.00087 -0.00118 -0.00096 -0.00127 -0.00093 -0.00124 -0.00005 -0.00024 0.00002 -0.00017 -0.00004 -0.00006 0.00026 0.00023 -0.00004 0.00002 -0.00001 0.00005 0.00011 0.00008 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 -0.00009 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 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-0.00004 -0.00006 0.00001 -0.00002 0.00004 -0.00001 0.00007 0.00005 0.00000 -0.00009 -0.00004 0.00000 0.00002 -0.00009 -0.00001 -0.00003 -0.00004 -0.00021 0.00010 0.00016 0.00005 0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00000 0.00005 -0.00004 0.00005 -0.00001 0.00014 0.00015 0.00011 -0.00002 -0.00013 -0.00026 -0.00014 0.00003 0.00009 -0.00001 -0.00004 0.00009 0.00001 -0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00009 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00010 -0.00011 0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 0.00008 -0.00022 0.00009 -0.00009 -0.00012 -0.00093 -0.00124 -0.00025 -0.00056 0.00069 0.00061 -0.00003 -0.00011 0.00017 0.00025 0.00057 0.00064 0.00178 0.00183 0.00178 0.00140 0.00145 0.00140 0.00029 0.00027 -0.00006 -0.00014 0.00034 0.00041 0.00025 0.00053 0.00061 0.00045 0.00036 0.00044 0.00028 0.00135 0.00167 0.00104 0.00136 0.00147 0.00180 -0.00126 -0.00124 -0.00095 -0.00093 -0.00132 -0.00130 0.00186 0.00150 0.00179 0.00143 0.00188 0.00152 -0.00133 -0.00174 -0.00142 -0.00182 -0.00141 -0.00181 -0.00043 -0.00022 -0.00006 0.00015 -0.00006 -0.00003 0.00033 0.00035 0.00000 0.00003 -0.00002 0.00001 0.00005 0.00009 0.00002 0.00006 2.68199 2.66019 2.37940 2.38404 2.66198 2.67094 1.93770 2.59606 2.80499 1.92955 2.65186 2.50838 2.97880 2.88088 2.93045 2.09139 2.86202 2.08586 2.09114 2.82999 2.08017 2.08685 2.56325 2.08153 2.61621 2.73934 2.05649 2.61513 2.05624 2.05294 2.07126 2.07273 1.85873 2.14727 2.01858 2.11692 2.11624 2.09778 2.05477 2.09420 1.92230 1.91822 1.84870 2.02956 1.86462 1.87032 1.98289 1.85953 1.86833 1.93254 1.92064 1.89653 2.09931 2.16603 2.01770 2.12161 2.07109 2.09035 2.01539 2.17336 2.09443 1.97877 1.85891 1.88456 1.90445 1.92824 1.90674 2.17395 2.02818 2.08097 2.03221 1.90812 2.34234 1.87262 2.18684 2.22366 1.86701 2.21351 2.20267 1.91829 2.01969 2.34514 2.12326 2.11945 2.04045 -3.11523 -0.00310 0.00051 -3.13138 -3.09823 0.06048 0.01286 -3.11162 -3.10148 0.04408 0.07228 -3.06534 -3.05999 0.07782 -0.10407 3.03375 1.62170 -0.47294 -2.51909 -1.33864 2.84990 0.80376 3.07777 -0.08200 -0.03219 3.11354 -1.05514 3.09538 1.06872 1.20294 -0.92972 -2.95639 -3.06535 1.08518 -0.94149 -1.08746 2.03628 2.99931 -0.16014 0.91266 -2.24678 1.10280 -2.02114 -2.98191 0.17733 -0.89835 2.26089 -1.93692 1.21965 0.15479 -2.97183 2.25180 -0.87482 1.41964 -1.68315 -2.79501 0.38538 -0.69842 2.48197 -3.13370 0.01481 -0.00750 3.14101 0.00439 -3.12525 3.10917 -0.02047 -0.00401 3.13505 3.12530 -0.01882 0.00213 3.13150 -3.13696 -0.00759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.007204 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.609237e-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 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 12 12 12 13 13 14 15 15 16 16 17 18 18 14 17 9 10 9 11 22 11 12 25 10 11 8 9 10 19 13 20 21 14 23 24 18 26 15 16 27 17 28 29 30 31 1.4192 1.4077 1.2591 1.2616 1.4087 1.4134 1.0254 1.3738 1.4844 1.0211 1.4033 1.3274 1.5764 1.5244 1.5506 1.1067 1.5145 1.1038 1.1066 1.4976 1.1008 1.1043 1.3564 1.1015 1.3845 1.4496 1.0882 1.3839 1.0881 1.0864 1.0961 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 9 9 11 11 11 12 10 8 8 8 9 9 10 7 7 7 13 13 20 2 2 4 3 3 6 4 4 5 5 5 5 14 14 23 8 8 18 1 1 12 14 14 16 15 15 17 1 1 16 13 13 30 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 11 22 22 12 25 25 11 9 10 19 10 19 19 13 20 21 20 21 21 4 7 7 6 7 7 5 6 6 14 23 24 23 24 24 18 26 26 12 15 15 16 27 27 17 28 28 16 29 29 30 31 31 106.4974 123.0257 115.6586 121.291 121.2489 120.1959 117.7265 119.9893 110.1312 109.8975 105.9167 116.2861 106.8424 107.1762 113.619 106.542 107.0425 110.7271 110.047 108.6578 120.2813 124.1075 115.603 121.5583 118.6689 119.7648 115.4736 124.5231 120.0028 113.3761 106.5112 107.9722 109.117 110.4823 109.247 124.5581 116.2059 119.2303 116.4388 109.3274 134.2038 107.2923 125.2909 127.4128 106.9712 126.8277 126.2009 109.911 115.7211 134.3646 121.6565 121.4381 116.9044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 11 11 22 22 9 9 22 22 12 12 25 25 11 11 11 25 25 25 11 11 10 10 9 9 9 10 10 10 19 19 19 8 8 10 10 19 19 8 8 9 9 19 19 7 7 20 20 21 21 5 5 23 23 24 24 8 8 26 26 1 1 12 12 14 14 27 27 15 15 28 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 14 14 17 17 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 12 15 16 29 2 7 2 7 5 6 5 6 4 6 4 6 14 23 24 14 23 24 3 7 4 5 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 3 6 3 6 3 6 18 26 18 26 18 26 1 15 1 15 1 15 30 31 30 31 16 27 16 27 17 28 17 28 1 29 1 -178.4767 -0.1828 0.034 -179.4085 -177.4625 3.5364 0.7509 -178.2502 -177.7412 2.4906 4.1434 -175.6248 -175.3346 4.4448 -5.9953 173.7842 92.8148 -27.2021 -144.4352 -76.7787 163.2044 45.9713 176.3268 -4.7136 -1.8406 178.4011 -60.4743 177.3287 61.2183 68.8931 -53.3039 -169.4143 -175.6522 62.1509 -53.9595 -62.3839 116.5743 171.7886 -9.2532 52.2074 -128.8344 63.2582 -115.7314 -170.7966 10.2138 -51.396 129.6144 -111.0838 69.7947 8.7658 -170.3557 128.9113 -50.2102 81.416 -96.338 -160.0612 22.1848 -39.9356 142.3104 -179.5229 0.8614 -0.4261 179.9582 0.2548 -179.0618 178.1237 -1.193 -0.2301 179.6234 179.0677 -1.0788 0.1191 179.4165 -179.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.441554 0.000000 6.631263 4.772093 0.000000 5.286758 2.256222 4.065871 0.000000 3.281770 4.646673 4.663392 2.395297 0.000000 4.693731 4.104396 2.282234 2.418870 2.382344 0.000000 6.944170 2.424234 2.395501 2.513808 4.266287 2.543641 0.000000 8.123784 3.044217 3.001166 3.550072 5.203381 3.553938 1.543053 0.000000 6.562115 1.208958 3.700776 1.434454 3.727988 2.902709 1.509668 2.492149 0.000000 6.022734 3.743416 1.205725 2.863849 3.692669 1.414319 1.545307 2.513255 2.598537 0.000000 4.280386 3.565930 3.488580 1.428629 1.404078 1.324772 2.874414 3.921802 2.497918 2.402641 0.000000 2.433755 6.004854 4.920027 3.765215 1.490451 2.823758 5.206140 6.118466 4.982648 4.234647 2.487867 0.000000 7.939538 3.563223 3.677803 3.572445 4.816952 3.626678 2.529487 1.502843 2.972956 3.065060 3.798450 5.712898 0.000000 1.411819 6.568259 5.247711 4.404852 2.466750 3.377942 5.743593 6.888899 5.566867 4.696425 3.205682 1.481889 6.754923 0.000000 2.282366 6.791049 4.882257 4.837109 3.420969 3.488543 5.709423 6.966325 5.764187 4.556995 3.684984 2.638265 7.098692 1.370403 0.000000 2.275806 7.797312 6.193207 5.908234 4.502026 4.862214 6.936432 8.275350 6.872167 5.882720 4.907959 3.733669 8.464647 2.258476 1.442587 0.000000 1.397829 8.117777 7.074270 6.103087 4.401016 5.403294 7.552601 8.853577 7.259103 6.596331 5.154720 3.608793 8.864950 2.236397 2.259882 1.370176 0.000000 7.856132 4.766191 3.673128 4.288200 4.902384 3.685358 3.372770 2.495099 3.995861 3.312562 4.081577 5.492881 1.330753 6.627117 7.008760 8.430886 8.829555 0.000000 7.484420 2.711226 2.643550 3.265439 5.097564 3.292908 1.127371 2.171834 2.133767 2.157435 3.699266 5.988500 3.479488 6.305393 6.057494 7.174822 7.916700 4.342807 0.000000 8.611761 4.054780 2.689904 4.455588 5.879873 3.923363 2.169062 1.113990 3.448645 2.683763 4.591531 6.598227 2.166275 7.298095 7.231056 8.562444 9.265920 2.684492 2.484349 0.000000 8.944948 2.838151 3.965373 4.024424 5.974062 4.505866 2.179119 1.111388 2.748158 3.473629 4.696814 7.022255 2.154325 7.769962 7.848368 9.099796 9.656593 3.327561 2.452654 1.774008 0.000000 5.355083 2.455234 5.090362 1.025205 2.596092 3.337325 3.434357 4.351609 2.108473 3.888647 2.147950 4.071938 4.240098 4.712130 5.303580 6.227474 6.222777 4.997995 4.116000 5.335443 4.671674 0.000000 3.307917 6.187015 4.304578 4.061866 2.145347 2.507660 4.984300 5.734635 5.067116 3.812594 2.663837 1.124999 5.291228 2.142309 2.909833 4.192957 4.327191 4.860227 5.799727 6.060665 6.732834 4.576347 0.000000 2.532763 6.736691 5.930220 4.495934 2.110015 3.834923 6.129097 6.922133 5.789642 5.232910 3.359039 1.118147 6.326277 2.154718 3.467072 4.327099 3.878627 6.022235 6.978540 7.445444 7.804974 4.618990 1.803452 0.000000 3.169923 4.728484 5.506096 2.577087 1.022905 3.245098 4.827810 5.829391 4.007842 4.472043 2.083342 2.120459 5.476298 2.767791 3.785297 4.605623 4.282270 5.708843 5.584789 6.604459 6.476133 2.386731 3.027222 2.443352 0.000000 8.158392 3.278933 4.619854 3.512932 4.909371 4.198753 3.061944 2.195864 2.980466 3.836269 4.027230 5.983189 1.091153 7.093666 7.576877 8.889670 9.156143 2.120975 3.998313 3.069868 2.418021 3.938657 5.725731 6.484998 5.406511 0.000000 3.326811 6.532997 4.007105 4.754465 3.717178 3.041307 5.138076 6.367779 5.451287 3.874525 3.598233 3.080865 6.636978 2.196824 1.077753 2.251777 3.299565 6.529879 5.401309 6.502166 7.275703 5.399028 3.013720 4.057104 4.264509 7.238158 0.000000 3.317827 8.371312 6.565208 6.639856 5.459642 5.534760 7.438558 8.818174 7.472591 6.387962 5.705563 4.744893 9.149596 3.290244 2.238784 1.073480 2.200717 9.143487 7.531957 9.026753 9.617630 7.003443 5.106567 5.383128 5.572061 9.630183 2.692653 0.000000 2.064843 8.913067 8.129885 6.926626 5.216620 6.416246 8.517160 9.830800 8.124747 7.621880 6.067145 4.472117 9.815951 3.208917 3.322773 2.264696 1.066972 9.801242 8.871016 10.282917 10.602167 6.931333 5.259049 4.556824 4.949851 10.047326 4.348771 2.805076 0.000000 8.003795 5.438575 4.597651 4.787171 5.067613 4.286240 4.319299 3.496191 4.717656 4.193750 4.516013 5.582256 2.125875 6.859928 7.410627 8.822239 9.087762 1.081099 5.344696 3.749209 4.229466 5.358127 4.953511 5.919080 5.844615 2.501873 7.042926 9.610627 10.017415 0.000000 7.875219 5.363628 3.121079 4.775282 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.96008 0.88530 1.02964 1.19570 1.19631 0.19770 0.42624 0.35515 1.13244 0.85922 0.97306 0.83382 1.16018 1.11225 1.14087 0.35517 0.23211 0.38052 1.13244 0.85920 0.97498 0.83057 1.21188 1.11272 1.08545 0.39435 0.24876 0.30727 1.15921 0.83104 0.82836 0.74100 1.03594 0.98451 1.08510 0.24611 0.18618 0.33810 1.15925 0.83104 0.83142 0.73814 1.02529 0.96984 1.08447 0.23998 0.13393 0.31621 1.15960 0.83045 0.87185 0.72225 1.00759 1.04544 0.92695 0.21994 0.16019 0.09909 1.17427 0.81401 0.72837 0.61279 0.88330 0.85787 0.91740 0.07617 0.03867 0.21928 1.17426 0.81420 0.72532 0.67340 0.84585 0.94283 0.88774 0.11558 0.24654 0.08660 1.17456 0.81390 0.79662 0.24297 0.79087 0.91468 0.78040 0.08899 0.09314 0.14075 1.17450 0.81397 0.79233 0.29853 0.83411 0.87176 0.79620 0.18128 0.12787 0.10879 1.17448 0.81446 0.78771 0.19563 0.82541 0.86027 0.82570 0.07193 0.13980 0.06511 1.17426 0.81424 0.72698 0.71434 0.86072 0.86015 0.93685 0.09106 0.15933 0.18647 1.17443 0.81412 0.75851 0.44321 0.76420 0.94115 0.89334 0.23317 0.04031 -0.00788 1.17442 0.81402 0.77259 0.29676 0.78573 0.84386 0.91214 -0.09366 0.18729 -0.05037 1.17433 0.81416 0.75225 0.52868 0.90451 0.82894 0.91238 0.10867 0.23523 0.12169 1.17434 0.81423 0.75568 0.47173 0.88810 0.82062 0.93424 0.04910 0.20810 0.15254 1.17443 0.81415 0.77450 0.44582 0.86547 0.88204 0.81353 0.11919 0.22092 0.07449 1.17442 0.81421 0.75777 0.57734 0.74974 0.93481 0.94740 0.25423 0.12758 0.22820 0.49689 0.22255 0.50556 0.23880 0.50872 0.24953 0.48673 0.19373 0.49340 0.22994 0.50377 0.24887 0.49680 0.20641 0.51832 0.25009 0.51126 0.18890 0.51621 0.22001 0.51969 0.21441 0.51990 0.25974 0.51658 0.24703 -2.6925 -2.3314 2.6674 4.4497 -99.4322 -112.9805 -101.5393 6.0810 4.0307 -0.3789 5.2184 -8.3299 3.1114 6.0810 4.0307 -0.3789 -67.6695 29.4060 25.4567 -30.3766 10.3681 -11.9648 -5.8921 -3.2251 40.5890 5.9214 -5039.3286 -996.5702 -800.4031 234.1776 281.0307 241.9303 -37.2047 244.7997 25.5083 -1163.6489 -990.3944 -298.2701 -40.0069 113.7304 18.4212 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 0 234.1466999999999 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.406505 0.000000 6.802719 4.847890 0.000000 5.235636 2.314854 4.090112 0.000000 3.216264 4.670467 4.665385 2.356954 0.000000 4.778153 4.190334 2.326803 2.426176 2.339421 0.000000 6.955667 2.462092 2.423449 2.482821 4.215019 2.556236 0.000000 8.201085 3.088169 3.032312 3.556207 5.236372 3.605383 1.576419 0.000000 6.504472 1.259099 3.754316 1.408707 3.680307 2.935194 1.524447 2.542290 0.000000 6.086249 3.794584 1.261581 2.830583 3.627514 1.403315 1.550644 2.559978 2.611921 0.000000 4.299480 3.616535 3.518670 1.413421 1.373765 1.327395 2.845231 3.946099 2.480438 2.365042 0.000000 2.479830 6.049750 4.965927 3.746787 1.484384 2.811656 5.192902 6.176694 4.965502 4.214126 2.491249 0.000000 8.092539 3.641908 3.753355 3.629938 4.957656 3.736855 2.586854 1.514476 3.057631 3.153328 3.896906 5.861349 0.000000 1.419249 6.731269 5.472872 4.518119 2.491991 3.544549 5.890830 7.092982 5.684815 4.851747 3.349386 1.497550 7.024499 0.000000 2.287266 7.182275 5.279692 5.154123 3.528924 3.824905 6.077126 7.368634 6.108446 4.910235 3.991727 2.655259 7.535243 1.384450 0.000000 2.285504 8.100441 6.583395 6.152753 4.562842 5.154891 7.248203 8.627991 7.137489 6.198225 5.151337 3.770232 8.852664 2.282776 1.449583 0.000000 1.407676 8.194966 7.354523 6.164403 4.387128 5.585082 7.683164 9.040647 7.317876 6.771847 5.267240 3.662965 9.111990 2.265056 2.277610 1.383878 0.000000 8.440732 4.970209 3.984774 4.610977 5.424219 4.143420 3.604836 2.542428 4.265065 3.681540 4.526224 6.047099 1.356397 7.294188 7.801165 9.194340 9.495532 0.000000 7.487264 2.713612 2.654534 3.231840 5.016441 3.297052 1.106690 2.160265 2.127518 2.154720 3.658738 5.954712 3.490964 6.444714 6.436630 7.508197 8.051335 4.497013 0.000000 8.680516 4.078092 2.667516 4.425515 5.869339 3.926668 2.166637 1.103799 3.468130 2.692682 4.573314 6.618808 2.166860 7.469843 7.590298 8.888681 9.443648 2.680905 2.452470 0.000000 8.954639 2.823348 3.974803 3.997745 5.972136 4.529034 2.175365 1.106604 2.755439 3.489374 4.686680 7.046297 2.160369 7.928673 8.216063 9.406460 9.776276 3.298488 2.405357 1.795683 0.000000 5.224353 2.492973 5.112896 1.025384 2.563928 3.339984 3.404679 4.371856 2.070458 3.854447 2.134165 4.043341 4.322273 4.769902 5.551815 6.391377 6.193237 5.331611 4.071573 5.320956 4.658165 0.000000 3.373663 6.159604 4.250825 3.957344 2.084192 2.371067 4.885442 5.737090 4.974526 3.694678 2.566679 1.100773 5.417009 2.129342 2.850643 4.185731 4.381711 5.424317 5.665263 6.026733 6.705028 4.482887 0.000000 2.645509 6.731751 5.902598 4.427823 2.105819 3.751414 6.046924 6.891474 5.714918 5.141017 3.306078 1.104308 6.367418 2.149304 3.434844 4.352576 3.971217 6.446429 6.887215 7.377748 7.750335 4.561153 1.797947 0.000000 3.222436 4.714320 5.559961 2.528503 1.021081 3.259652 4.778118 5.790285 3.936897 4.445061 2.083473 2.157857 5.465874 2.942649 4.092600 4.883938 4.440253 6.040546 5.551193 6.542199 6.397138 2.306779 2.986712 2.427230 0.000000 7.992636 3.263459 4.577617 3.335445 4.780768 4.073135 3.001143 2.231651 2.899767 3.747753 3.862540 5.853032 1.101495 7.071245 7.740622 8.989445 9.087963 2.124211 3.939139 3.126279 2.531379 3.798338 5.594099 6.252073 5.095908 0.000000 3.335602 7.095814 4.509281 5.201247 3.863022 3.473684 5.663780 6.904921 5.960260 4.362929 3.994101 3.062947 7.176905 2.200412 1.088245 2.280878 3.333263 7.376461 5.954911 6.984140 7.794586 5.776635 2.870401 3.962881 4.607445 7.530295 0.000000 3.335663 8.791474 7.060288 6.978777 5.561821 5.905823 7.870063 9.284137 7.852063 6.809514 6.020040 4.801200 9.631493 3.335468 2.275123 1.088111 2.208580 9.980507 8.004434 9.468640 10.044695 7.254838 5.112565 5.415901 5.903950 9.831584 2.763032 0.000000 2.118754 8.912012 8.401226 6.940496 5.205542 6.587187 8.603646 9.978458 8.122652 7.775459 6.157078 4.567937 10.033249 3.268286 3.356549 2.279856 1.086370 10.455662 8.955168 10.430847 10.668666 6.843110 5.369051 4.722462 5.088921 9.937673 4.396497 2.788003 0.000000 8.621437 5.612916 4.904624 5.086051 5.630166 4.728143 4.518665 3.541384 4.950184 4.529645 4.955902 6.186867 2.145153 7.547692 8.197342 9.584877 9.771726 1.096064 5.480546 3.772359 4.207487 5.677522 5.603675 6.401018 6.170328 2.469695 7.861791 10.435362 10.697241 0.000000 8.769112 5.614922 3.623632 5.236516 5.928675 4.312864 3.852059 2.804947 4.826465 3.682767 4.981077 6.373362 2.143555 7.522075 7.863201 9.287750 9.732848 1.096841 4.597842 2.490460 3.643702 6.065536 5.604063 6.847532 6.663761 3.111563 7.303128 9.997322 10.741133 1.868802 0.000000 0.8493121 0.2036561 0.1950747 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7967 LenP2D= 26054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.482379037780 -853.160908808358 0.321470229422 -853.738041222281 -0.577132413922 -853.818950590052 -0.080909367772 -853.871156790259 -0.052206200206 -853.877308734550 -0.006151944292 -853.878263384790 -0.000954650239 -853.878341520737 -0.000078135947 -853.878356754600 -0.000015233863 -853.878373819133 -0.000017064533 -853.878373898704 -0.000000079571 -853.878374528452 -0.000000629748 -853.878374710209 -0.000000181757 -853.878374750021 -0.000000039811 -853.878374752124 -0.000000002104 -853.878374752414 -0.000000000290 -853.878374752450 -0.000000000036 -853.878374752424 0.000000000026 -853.878374752 18 8.505588150217e+02 -4.556126165513e+03 1.570436942414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05931807e+00 -9.17240656e-01 1.04943387e+00 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001362938 0.000673341 -0.001492247 0.043893066 -0.060649578 -0.011988674 0.010948786 0.064530426 -0.045132716 -0.005292404 0.022644750 -0.002011911 0.008672854 0.006487515 -0.019268563 -0.006918006 0.001542490 0.009280929 -0.004613026 0.000041831 -0.017044882 0.018958890 0.004058803 -0.011992871 -0.049882011 0.036906660 0.018392946 -0.018357663 -0.064261278 0.043786092 0.006565324 -0.008838400 0.005092104 0.011999690 0.014592202 0.012455514 0.006304091 -0.017176699 -0.010035013 0.004022929 0.002383281 0.013388590 -0.004405751 0.001191680 -0.006840591 0.004401317 0.002281096 -0.003369326 -0.004008983 -0.004179389 0.005686125 -0.002857299 0.021068917 0.014267719 0.000025929 0.001631048 0.011248980 -0.004810871 -0.003566466 0.003034720 -0.003902203 0.000148737 0.001153323 0.002279276 -0.000238604 -0.001310116 -0.002731237 -0.016041292 0.000088483 0.000472053 -0.000853740 -0.008906462 0.002788760 -0.002867411 0.002986472 0.000468161 -0.002441516 0.006973153 0.006652940 0.003112706 -0.001783553 -0.007096496 0.000288280 -0.008102504 -0.014628413 -0.005024116 -0.000594144 0.000742709 -0.002445601 0.011965112 -0.001055351 0.005000325 -0.009926692 0.064530426 0.017375859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.896622864151 -853.896649953040 -0.000027088888 -853.896648653719 0.000001299321 -853.896650185605 -0.000001531886 -853.896650206723 -0.000000021118 -853.896650217891 -0.000000011169 -853.896650219241 -0.000000001350 -853.896650219298 -0.000000000057 -853.896650219325 -0.000000000026 -853.896650219 9 8.499734240600e+02 -4.511932176004e+03 1.548649595599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.838449 -18.768683 -18.740039 -14.075286 -14.064446 -13.997201 -10.049240 -10.036315 -10.003650 -9.968288 -9.965582 -9.963207 -9.936016 -9.918773 -9.916609 -9.914501 -9.909924 -9.896191 -1.024302 -0.989055 -0.954155 -0.936308 -0.868591 -0.831150 -0.749216 -0.739789 -0.723863 -0.691100 -0.657658 -0.618780 -0.603613 -0.584032 -0.556494 -0.547241 -0.514452 -0.508478 -0.493108 -0.487767 -0.482932 -0.454244 -0.442323 -0.423237 -0.420141 -0.400052 -0.394400 -0.387173 -0.382176 -0.376994 -0.372463 -0.364788 -0.359076 -0.357397 -0.352934 -0.331273 -0.326880 -0.313889 -0.296210 -0.261835 -0.258342 -0.242286 -0.236068 -0.231359 -0.225166 -0.214778 -0.200143 -0.090594 -0.049217 -0.045107 -0.030198 0.006979 0.015998 0.017448 0.055265 0.068835 0.085710 0.095711 0.107738 0.109944 0.115363 0.120697 0.123973 0.131514 0.136306 0.138972 0.148269 0.150186 0.152247 0.156378 0.171191 0.176055 0.183619 0.190457 0.196328 0.215265 0.216785 0.226618 0.233362 0.248327 0.251546 0.260993 0.271310 0.278265 0.282974 0.285052 0.300037 0.302941 0.311477 0.316277 0.323489 0.333311 0.335964 0.341443 0.349269 0.355390 0.356064 0.363474 0.368664 0.377492 0.386826 0.390837 0.405826 0.412211 0.417856 0.423347 0.433931 0.442700 0.450277 0.463127 0.467906 0.481041 0.486843 0.498135 0.507812 0.524894 0.553196 0.556570 0.567397 0.583303 0.587614 0.601207 0.616393 0.631824 0.637738 0.653119 0.689007 0.696520 0.728264 0.732463 0.751526 0.767994 0.774220 0.788153 0.791511 0.808625 0.820090 0.839232 0.860384 0.873228 0.878383 0.884294 0.896423 0.899407 0.923976 0.935604 0.967682 0.985637 1.007872 1.020725 1.046838 1.083517 1.105752 1.113710 1.121410 1.134777 1.135993 1.179905 1.207791 1.250694 1.265428 1.311419 1.357258 1.384118 1.396355 1.440551 1.514623 1.674114 1.695098 1.733316 22.311874 22.371678 22.385134 22.428376 22.471142 22.482976 22.561399 22.611188 22.615305 22.640011 22.690166 22.705601 31.425653 31.487684 31.537365 41.480582 41.536923 41.572579 29.116217 29.117002 29.116991 22.043522 22.045680 22.044421 15.959107 15.956820 15.956965 15.956078 15.957460 15.956752 15.955456 15.955950 15.955053 15.957354 15.956950 15.956830 2.487387 2.327839 2.319930 2.340404 2.067231 2.148194 1.536164 1.802987 1.658439 1.633473 1.755495 1.669077 1.646579 1.757840 1.530381 1.588872 1.628791 1.521402 1.506427 1.393874 1.403443 1.328411 1.297281 1.362948 1.209974 1.258982 1.648283 1.701465 1.946950 1.390924 1.385457 1.530109 1.471697 1.477498 2.092092 2.192548 1.365342 1.418057 1.488587 1.975969 1.600238 2.300789 1.650750 1.655917 1.797623 1.397942 2.352036 2.057835 1.899955 2.194100 1.321487 1.487445 1.867887 1.544089 1.623898 1.823458 1.756615 1.471734 1.114384 1.256067 1.638612 1.514337 1.479670 1.381973 1.420600 1.384344 1.603687 1.474170 1.543573 1.688371 1.653412 1.486788 1.483737 1.564047 1.711060 1.171516 1.219013 1.466903 1.146784 1.679300 1.735443 1.676184 1.582015 1.418765 1.482751 1.486301 1.952937 1.694029 1.435402 1.869494 1.745372 2.035815 1.524210 1.758101 1.482192 1.603481 1.730676 1.740404 1.903268 1.841827 1.980821 2.330646 2.048398 1.913145 2.050279 2.211872 2.001255 2.124615 2.070696 1.920656 2.487265 2.974520 2.115363 2.476425 3.031257 2.401244 2.150286 2.080385 2.588674 2.234745 2.203325 2.428588 2.501862 2.254806 2.327433 2.857416 2.292676 2.345625 2.659234 2.552982 2.536665 2.716238 2.631407 2.601841 2.697195 2.661080 2.613083 2.731649 2.680768 2.778350 2.771739 2.791407 2.736005 2.913981 2.888034 2.787591 2.876780 2.835634 2.937961 2.912364 2.685323 2.717577 2.719982 2.725895 2.699468 2.914647 2.687922 2.634500 2.748087 2.717471 3.119503 2.861547 2.878655 2.976736 3.377451 4.024778 3.840465 5.227797 5.254615 5.238347 57.404652 57.399791 57.400726 57.402457 57.399273 57.399738 57.405256 57.400711 57.389277 57.380121 57.397421 57.386428 80.072757 80.073856 80.071889 105.846000 105.843059 105.842295 8.499734240600D+02 PT4999.600S 2017-11-29T17:00:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.237789 -0.179637 -0.157628 -0.435556 -0.329563 -0.043356 -0.322132 -0.512332 0.163128 0.000666 0.239511 -0.524387 -0.054566 0.357222 -0.380836 -0.268679 -0.184532 -0.565708 0.280564 0.255644 0.241752 0.319543 0.276660 0.247363 0.296791 0.231589 0.299838 0.263782 0.265896 0.220360 0.236390 0.00000 -13.99720 -10.04924 -10.03632 -10.00365 -9.96829 -9.96558 -9.96321 -9.93602 -9.91877 -9.91661 -9.91450 -9.90992 -9.89619 -1.02430 -0.98906 -0.95416 -0.93631 -0.86859 -0.83115 -0.74922 -0.73979 -0.72386 -0.69110 -0.65766 -0.61878 -0.60361 -0.58403 -0.55649 -0.54724 -0.51445 -0.50848 -0.49311 -0.48777 -0.48293 -0.45424 -0.44232 -0.42324 -0.42014 -0.40005 -0.39440 -0.38717 -0.38218 -0.37699 -0.37246 -0.36479 -0.35908 -0.35740 -0.35293 -0.33127 -0.32688 -0.31389 -0.29621 -0.26184 -0.25834 -0.24229 -0.23607 -0.23136 -0.22517 -0.21478 -0.20014 -0.09059 -0.04922 -0.04511 -0.03020 0.00698 0.01600 0.01745 0.05526 0.06883 0.08571 0.09571 0.10774 0.10994 0.11536 0.12070 0.12397 0.13151 0.13631 0.13897 0.14827 0.15019 0.15225 0.15638 0.17119 0.17605 0.18362 0.19046 0.19633 0.21527 0.21678 0.22662 0.23336 0.24833 0.25155 0.26099 0.27131 0.27827 0.28297 0.28505 0.30004 0.30294 0.31148 0.31628 0.32349 0.33331 0.33596 0.34144 0.34927 0.35539 0.35606 0.36347 0.36866 0.37749 0.38683 0.39084 0.40583 0.41221 0.41786 0.42335 0.43393 0.44270 0.45028 0.46313 0.46791 0.48104 0.48684 0.49814 0.50781 0.52489 0.55320 0.55657 0.56740 0.58330 0.58761 0.60121 0.61639 0.63182 0.63774 0.65312 0.68901 0.69652 0.72826 0.73246 0.75153 0.76799 0.77422 0.78815 0.79151 0.80862 0.82009 0.83923 0.86038 0.87323 0.87838 0.88429 0.89642 0.89941 0.92398 0.93560 0.96768 0.98564 1.00787 1.02072 1.04684 1.08352 1.10575 1.11371 1.12141 1.13478 1.13599 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85929 0.95849 0.88916 1.03550 1.18185 1.19937 0.21878 0.39861 0.37300 1.13253 0.85914 0.97632 0.85779 1.14262 1.09037 1.13965 0.36746 0.25569 0.39540 1.13254 0.85914 0.97720 0.85817 1.20856 1.09648 1.06257 0.41110 0.27887 0.32546 1.15916 0.83107 0.82946 0.71993 1.04461 0.98947 1.09053 0.22752 0.16905 0.34443 1.15913 0.83118 0.82337 0.71379 1.02689 0.99652 1.09018 0.23767 0.17650 0.30202 1.15963 0.83042 0.87631 0.71758 1.01455 1.03307 0.92745 0.21429 0.15624 0.11266 1.17429 0.81402 0.72740 0.62442 0.87277 0.85038 0.92446 0.08881 0.03889 0.20447 1.17430 0.81418 0.72784 0.67751 0.83028 0.94780 0.88420 0.11504 0.23012 0.09183 1.17459 0.81396 0.79409 0.26210 0.78732 0.90268 0.77322 0.09534 0.09152 0.15861 1.17456 0.81401 0.79142 0.31699 0.82638 0.85941 0.78626 0.18125 0.12813 0.11003 1.17443 0.81446 0.78796 0.15231 0.83150 0.86521 0.83678 0.06628 0.13042 0.07458 1.17424 0.81423 0.72920 0.70859 0.85772 0.86026 0.94978 0.07271 0.15012 0.19038 1.17448 0.81416 0.75995 0.45036 0.74946 0.93446 0.88896 0.24185 0.01967 -0.00334 1.17445 0.81404 0.77229 0.30780 0.80965 0.81430 0.89915 -0.08401 0.13020 -0.01262 1.17436 0.81420 0.75229 0.53545 0.88609 0.85462 0.88904 0.10817 0.23769 0.13111 1.17438 0.81426 0.75552 0.48114 0.88365 0.83125 0.91045 0.08488 0.15859 0.16053 1.17447 0.81417 0.77319 0.45824 0.82964 0.89928 0.81076 0.11700 0.19989 0.09148 1.17447 0.81427 0.75708 0.59167 0.73843 0.92727 0.93685 0.27337 0.12319 0.22996 0.50452 0.21014 0.50874 0.23886 0.50873 0.25283 0.48666 0.19035 0.50047 0.21213 0.50929 0.24529 0.49461 0.19767 0.51532 0.26491 0.50803 0.20849 0.50992 0.23393 0.51034 0.23031 0.51321 0.27200 0.51122 0.26017 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.246454 -0.216983 -0.210094 -0.405234 -0.357248 -0.042211 -0.319904 -0.493098 0.146568 0.011549 0.266074 -0.507236 -0.029996 0.374740 -0.383003 -0.254650 -0.168111 -0.566566 0.285334 0.252400 0.238436 0.322989 0.287409 0.245420 0.307712 0.219773 0.283482 0.256153 0.259357 0.214781 0.228610 0.00000 -1.36625003e+00 -9.39525137e-01 1.38080277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4727 -2.3880 3.5097 5.4845 -99.6665 -114.1643 -101.5472 6.7727 5.0914 -0.6868 5.4595 -9.0383 3.5788 6.7727 5.0914 -0.6868 -83.8077 34.3408 36.6077 -34.6668 16.4415 -16.3854 -4.9243 -5.4720 40.3130 9.0476 -5524.0107 -1051.0615 -754.4312 276.0117 277.3724 215.6013 -31.5440 210.4932 31.4945 -1228.4347 -1065.6409 -298.6874 -36.2748 108.2777 0.2300 0 -853.8966502 8.124E-9 2.018E-5 4.0589887,-6.719749,2.6607603,5.0353187,3.7853426,-0.5106222 C01 [X(C12H13N3O3)] -1.36625 -0.9395251 1.3808028 @ 0.000007936 -0.000001900 0.000019312 0.000032521 -0.000038860 -0.000015524 0.000004712 0.000022866 -0.000006734 0.000029400 -0.000017050 -0.000057652 -0.000008633 -0.000001178 0.000012067 0.000006080 0.000025022 -0.000007607 0.000085287 0.000031736 0.000019012 -0.000033252 -0.000014710 -0.000035227 -0.000068435 0.000048994 0.000049768 -0.000031280 -0.000030092 0.000019868 -0.000017488 -0.000016894 0.000015988 0.000016583 -0.000011702 0.000007014 0.000004723 -0.000008134 0.000001315 -0.000007474 -0.000012973 -0.000022467 -0.000009157 0.000011463 0.000007307 -0.000002736 0.000004193 0.000011416 -0.000002812 0.000001001 -0.000016854 0.000007323 0.000021545 0.000013054 -0.000019891 0.000006285 -0.000016676 0.000002671 0.000006504 0.000005347 -0.000003285 0.000003518 0.000000622 -0.000003599 -0.000000852 -0.000008371 0.000000938 0.000003865 0.000000076 -0.000003436 -0.000007843 0.000004499 0.000008798 0.000002611 -0.000008977 0.000000760 -0.000003347 -0.000003750 0.000001271 -0.000003649 0.000006218 0.000002098 0.000008662 0.000007732 0.000008822 0.000001421 -0.000001486 -0.000005450 -0.000017692 -0.000003675 -0.000002996 -0.000012810 0.000004383 234.1466999999999 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000218112 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26256.inp" -scrdir="/scratch/" chk=000218112-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 000218112 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000177 0.000055 0.088979 0.031002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.4124976899 206 484 206 65 65 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 31 31 31 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 0 234.1466999999999 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.406505 0.000000 6.802719 4.847890 0.000000 5.235636 2.314854 4.090112 0.000000 3.216264 4.670467 4.665385 2.356954 0.000000 4.778153 4.190334 2.326803 2.426176 2.339421 0.000000 6.955667 2.462092 2.423450 2.482821 4.215019 2.556235 0.000000 8.201085 3.088169 3.032313 3.556207 5.236372 3.605383 1.576420 0.000000 6.504473 1.259098 3.754317 1.408707 3.680308 2.935194 1.524447 2.542290 0.000000 6.086249 3.794584 1.261581 2.830583 3.627515 1.403315 1.550643 2.559978 2.611922 0.000000 4.299480 3.616535 3.518670 1.413421 1.373765 1.327394 2.845231 3.946099 2.480438 2.365042 0.000000 2.479830 6.049750 4.965927 3.746787 1.484384 2.811656 5.192902 6.176694 4.965502 4.214126 2.491249 0.000000 8.092539 3.641909 3.753356 3.629938 4.957657 3.736855 2.586854 1.514476 3.057632 3.153328 3.896907 5.861349 0.000000 1.419249 6.731269 5.472873 4.518119 2.491992 3.544549 5.890830 7.092982 5.684816 4.851747 3.349386 1.497551 7.024499 0.000000 2.287266 7.182275 5.279692 5.154123 3.528924 3.824906 6.077126 7.368635 6.108446 4.910236 3.991727 2.655258 7.535244 1.384450 0.000000 2.285504 8.100441 6.583395 6.152753 4.562842 5.154891 7.248202 8.627991 7.137489 6.198224 5.151337 3.770232 8.852664 2.282776 1.449583 0.000000 1.407675 8.194966 7.354523 6.164403 4.387128 5.585082 7.683164 9.040648 7.317876 6.771847 5.267240 3.662965 9.111990 2.265056 2.277610 1.383878 0.000000 8.440732 4.970209 3.984774 4.610977 5.424218 4.143420 3.604836 2.542427 4.265064 3.681540 4.526224 6.047099 1.356396 7.294188 7.801165 9.194340 9.495532 0.000000 7.487264 2.713612 2.654535 3.231840 5.016441 3.297052 1.106691 2.160266 2.127519 2.154720 3.658738 5.954712 3.490964 6.444715 6.436630 7.508197 8.051336 4.497013 0.000000 8.680516 4.078092 2.667516 4.425515 5.869339 3.926668 2.166637 1.103799 3.468130 2.692682 4.573315 6.618808 2.166860 7.469844 7.590299 8.888680 9.443649 2.680904 2.452470 0.000000 8.954640 2.823348 3.974804 3.997745 5.972137 4.529034 2.175366 1.106604 2.755439 3.489374 4.686681 7.046298 2.160370 7.928674 8.216063 9.406460 9.776276 3.298488 2.405358 1.795684 0.000000 5.224353 2.492974 5.112897 1.025384 2.563928 3.339984 3.404680 4.371857 2.070459 3.854447 2.134165 4.043341 4.322274 4.769902 5.551815 6.391376 6.193237 5.331612 4.071574 5.320957 4.658165 0.000000 3.373664 6.159604 4.250825 3.957345 2.084192 2.371067 4.885441 5.737090 4.974527 3.694679 2.566680 1.100773 5.417009 2.129342 2.850643 4.185731 4.381712 5.424318 5.665263 6.026734 6.705028 4.482888 0.000000 2.645509 6.731751 5.902598 4.427823 2.105818 3.751414 6.046923 6.891474 5.714918 5.141017 3.306078 1.104307 6.367418 2.149304 3.434844 4.352576 3.971217 6.446429 6.887215 7.377747 7.750335 4.561152 1.797947 0.000000 3.222437 4.714320 5.559961 2.528503 1.021081 3.259651 4.778118 5.790285 3.936897 4.445061 2.083473 2.157857 5.465874 2.942648 4.092599 4.883937 4.440253 6.040546 5.551194 6.542199 6.397137 2.306779 2.986712 2.427229 0.000000 7.992636 3.263459 4.577617 3.335445 4.780768 4.073135 3.001143 2.231651 2.899767 3.747753 3.862541 5.853032 1.101495 7.071246 7.740622 8.989445 9.087963 2.124211 3.939139 3.126279 2.531379 3.798339 5.594100 6.252073 5.095908 0.000000 3.335601 7.095813 4.509281 5.201246 3.863022 3.473684 5.663779 6.904922 5.960260 4.362929 3.994100 3.062947 7.176905 2.200411 1.088245 2.280877 3.333263 7.376461 5.954911 6.984140 7.794587 5.776635 2.870401 3.962880 4.607444 7.530295 0.000000 3.335662 8.791473 7.060288 6.978776 5.561821 5.905823 7.870062 9.284137 7.852063 6.809514 6.020039 4.801200 9.631493 3.335468 2.275123 1.088111 2.208580 9.980506 8.004433 9.468640 10.044695 7.254837 5.112565 5.415901 5.903949 9.831583 2.763031 0.000000 2.118753 8.912011 8.401225 6.940496 5.205542 6.587187 8.603645 9.978458 8.122652 7.775458 6.157077 4.567937 10.033249 3.268285 3.356549 2.279856 1.086369 10.455662 8.955168 10.430846 10.668666 6.843110 5.369050 4.722461 5.088921 9.937672 4.396496 2.788002 0.000000 8.621437 5.612916 4.904624 5.086051 5.630166 4.728143 4.518665 3.541384 4.950185 4.529645 4.955903 6.186867 2.145153 7.547693 8.197342 9.584877 9.771726 1.096065 5.480547 3.772359 4.207487 5.677523 5.603675 6.401018 6.170328 2.469695 7.861792 10.435362 10.697241 0.000000 8.769112 5.614921 3.623632 5.236516 5.928675 4.312864 3.852059 2.804946 4.826465 3.682767 4.981077 6.373362 2.143555 7.522075 7.863201 9.287750 9.732848 1.096841 4.597843 2.490460 3.643702 6.065536 5.604063 6.847531 6.663760 3.111563 7.303128 9.997321 10.741132 1.868802 0.000000 C12H13N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:18,13,16,8,15,17,12,14,7,9,10,11,5,4,6,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.3,11.3,12.3,15.2,16.1,17.1/rA:31OO1O1NNN2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s2s4s7;s3s6s7;s4s5s6;s5;s8;s1s12;s14;s15;s1s16;s13;s7;s8;s8;s4;s12;s12;s5;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8493121 0.2036561 0.1950747 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7967 LenP2D= 26054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.47D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.493625005592 -852.602965835821 0.890659169771 -853.370968475287 -0.768002639466 -853.785389441812 -0.414420966525 -853.822121118276 -0.036731676464 -853.891784014771 -0.069662896495 -853.895788542007 -0.004004527236 -853.896441564318 -0.000653022311 -853.896587438540 -0.000145874222 -853.896597218470 -0.000009779930 -853.896662294519 -0.000065076049 -853.896660229108 0.000002065412 -853.896663009980 -0.000002780872 -853.896662943600 0.000000066379 -853.896663044314 -0.000000100714 -853.896663049933 -0.000000005619 -853.896663050536 -0.000000000603 -853.896663050571 -0.000000000035 -853.896663050560 0.000000000011 -853.896663051 19 8.499732639757e+02 -4.511931446955e+03 1.548649022239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 3.06D+02 7.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.43D+02 2.01D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 6.32D-01 6.43D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 5.65D-04 1.89D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 1.02D-07 3.41D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 9.38D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.28D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.075 12.194 148.590 7.499 7.819 130.364 287.930 33.580 334.736 37.592 44.308 256.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.100S 2017-11-29T17:09:52.000+01:00 -18.83844 -18.76869 -18.74004 -14.07530 -14.06446 -13.99722 -10.04925 -10.03632 -10.00366 -9.96827 -9.96558 -9.96320 -9.93602 -9.91877 -9.91660 -9.91451 -9.90995 -9.89622 -1.02429 -0.98906 -0.95416 -0.93631 -0.86860 -0.83116 -0.74922 -0.73978 -0.72386 -0.69111 -0.65766 -0.61879 -0.60362 -0.58404 -0.55650 -0.54724 -0.51445 -0.50848 -0.49311 -0.48776 -0.48293 -0.45425 -0.44233 -0.42324 -0.42015 -0.40006 -0.39440 -0.38718 -0.38218 -0.37700 -0.37246 -0.36480 -0.35908 -0.35740 -0.35294 -0.33127 -0.32689 -0.31390 -0.29622 -0.26184 -0.25834 -0.24229 -0.23609 -0.23137 -0.22518 -0.21477 -0.20015 -0.09060 -0.04921 -0.04511 -0.03022 0.00698 0.01598 0.01744 0.05526 0.06883 0.08570 0.09571 0.10773 0.10994 0.11536 0.12069 0.12397 0.13150 0.13629 0.13897 0.14827 0.15017 0.15224 0.15636 0.17119 0.17602 0.18360 0.19045 0.19630 0.21525 0.21676 0.22659 0.23335 0.24827 0.25153 0.26098 0.27127 0.27821 0.28295 0.28501 0.30001 0.30293 0.31143 0.31626 0.32349 0.33327 0.33594 0.34144 0.34926 0.35538 0.35605 0.36346 0.36865 0.37751 0.38681 0.39083 0.40582 0.41214 0.41786 0.42330 0.43391 0.44268 0.45023 0.46312 0.46790 0.48103 0.48680 0.49813 0.50780 0.52490 0.55318 0.55659 0.56740 0.58332 0.58758 0.60123 0.61641 0.63180 0.63772 0.65309 0.68901 0.69653 0.72827 0.73246 0.75150 0.76795 0.77424 0.78816 0.79146 0.80863 0.82005 0.83921 0.86041 0.87321 0.87839 0.88429 0.89642 0.89940 0.92398 0.93559 0.96766 0.98560 1.00787 1.02073 1.04683 1.08352 1.10576 1.11371 1.12140 1.13478 1.13600 1.17990 1.20778 1.25068 1.26539 1.31142 1.35726 1.38410 1.39635 1.44049 1.51467 1.67412 1.69511 1.73330 22.31187 22.37168 22.38512 22.42839 22.47113 22.48297 22.56141 22.61118 22.61531 22.64000 22.69014 22.70561 31.42564 31.48767 31.53734 41.48059 41.53692 41.57258 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.246395 -0.216980 -0.210077 -0.405052 -0.357341 -0.042180 -0.319765 -0.493324 0.146546 0.011452 0.265961 -0.507257 -0.030060 0.374755 -0.383004 -0.254602 -0.168181 -0.566541 0.285307 0.252424 0.238536 0.323004 0.287408 0.245426 0.307738 0.219798 0.283476 0.256133 0.259363 0.214820 0.228612 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 O O O N N N C C C C C C C C C C C C -0.246395 -0.216980 -0.210077 -0.082048 -0.049602 -0.042180 -0.034458 -0.002364 0.146546 0.011452 0.265961 0.025577 0.189738 0.374755 -0.099528 0.001531 0.091182 -0.123110 0.00000 1.43926242e+00 1.22084722e+00 1.04525995e+00 1.92075019e+02 1.21938135e+01 1.48590055e+02 7.49933195e+00 7.81910140e+00 1.30363878e+02 -20.0559 -9.9783 0.0004 0.0006 0.0007 5.7826 6.7746 18.8884 33.3608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7498 18.7078 33.3271 35.8628 55.1760 58.2021 112.8985 145.5524 162.2273 170.8030 202.2528 231.4134 277.9092 327.3519 341.0608 373.9081 412.6578 428.3523 465.0948 482.1138 491.2889 588.6914 594.3851 605.7008 619.5740 630.3144 667.2943 687.1596 707.1051 727.9492 737.1753 771.0232 816.8106 835.6796 847.3279 869.0653 875.2508 888.8475 918.1440 933.0715 945.0820 957.1940 998.3201 1002.7597 1010.2078 1023.2597 1043.2865 1063.2013 1114.1660 1132.7352 1159.7277 1176.7008 1208.4286 1221.9122 1232.7196 1256.1638 1278.8962 1283.7051 1288.3836 1293.2775 1322.2787 1353.0948 1367.0081 1408.6897 1423.9223 1433.8511 1457.1792 1484.3321 1512.3545 1562.7846 1594.7054 1632.0736 1646.0353 1659.5274 3002.2719 3024.4456 3030.9011 3069.8609 3084.7351 3097.7365 3110.0974 3198.9557 3222.4488 3237.5436 3267.6296 3497.4900 3559.2605 5.0297 5.4896 5.9750 4.7451 3.0549 3.8976 7.1077 4.7850 4.3862 5.4355 5.1056 3.3950 3.8197 2.3786 2.9077 6.2950 1.8549 1.5262 4.8749 9.3066 4.0275 4.7178 3.1247 2.1582 3.2109 3.6811 2.0767 8.8368 2.7402 1.6385 2.6151 3.6704 3.6942 1.3177 2.3874 5.6987 3.8931 1.3920 2.5157 2.8539 1.8467 1.3710 1.9560 1.3283 3.5267 1.7525 3.2645 4.2294 1.8793 1.5194 1.5544 1.6871 2.4737 1.6937 1.5961 1.8551 1.6904 1.8832 1.2620 2.1197 1.5115 1.3376 2.1173 1.8701 1.1550 1.1245 1.1323 4.9897 2.0218 9.3564 6.8452 6.8888 7.1480 4.6780 1.0611 1.0818 1.0630 1.0915 1.0799 1.0834 1.1003 1.1151 1.0918 1.0997 1.1086 1.0771 1.0780 0.0008 0.0011 0.0039 0.0036 0.0055 0.0078 0.0534 0.0597 0.0680 0.0934 0.1231 0.1071 0.1738 0.1502 0.1993 0.5185 0.1861 0.1650 0.6213 1.2745 0.5727 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