Gaussian 09 GINC-KIMIK2035 CBGUSER 000271848 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18126.inp" -scrdir="/scratch/" chk=000271848.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 000271848 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 7 7 7 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 6 10 8 9 17 18 8 10 7 8 9 19 20 21 12 11 13 14 22 23 24 15 25 16 26 17 27 17 28 29 30 31 1.4667 1.4022 1.1962 1.2029 1.366 1.4514 1.4265 1.3237 1.5088 1.5851 1.5425 1.0996 1.1009 1.0993 1.4936 1.4471 1.4164 1.4087 1.105 1.0993 1.1013 1.3841 1.0965 1.3916 1.0961 1.4152 1.0892 1.4056 1.0855 1.0939 1.0988 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 17 8 1 1 1 7 7 8 6 6 6 19 19 20 2 2 5 3 3 6 1 1 5 10 10 13 9 9 9 22 22 23 11 11 15 11 11 16 13 13 17 14 14 17 4 4 15 4 4 4 29 29 30 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 10 18 10 7 8 9 8 9 9 19 20 21 20 21 21 5 6 6 6 12 12 5 11 11 13 14 14 22 23 24 23 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 107.6792 118.3908 109.5467 107.7675 102.5637 107.1092 112.4399 113.6779 112.4069 111.5196 111.1877 111.6378 107.4309 108.386 106.4426 128.4752 125.7648 105.7577 121.3491 124.4406 114.2101 114.4408 115.2361 130.3229 119.4768 120.4219 120.0976 112.7404 111.5451 111.2196 106.8362 107.3528 106.8256 120.1262 119.3177 120.5562 120.5004 119.2805 120.2186 118.8701 121.7587 119.3708 118.5436 119.9632 121.4926 112.6419 125.4974 121.8607 110.2851 101.5799 110.288 110.9918 112.1875 111.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 18 18 17 17 17 10 10 8 8 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 3 3 3 6 6 6 1 1 5 5 10 10 14 14 10 10 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 17 17 18 18 18 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 5 11 15 16 29 30 31 2 6 1 11 19 20 21 19 20 21 19 20 21 2 5 2 5 2 5 3 12 3 12 3 12 22 23 24 22 23 24 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 4 16 4 16 4 15 4 15 119.5932 0.7718 -117.7319 -1.1886 178.9687 179.4755 -0.5421 -61.9753 -179.7239 62.4878 178.992 -0.472 1.0534 -179.1333 -170.7081 -50.8278 67.881 -58.4073 61.473 -179.8182 70.7474 -169.3723 -50.6635 -179.6898 -0.2069 64.8241 -115.693 -64.9868 114.4961 -3.1814 176.652 115.7403 -64.4264 -115.0883 64.7451 139.0172 -100.7758 18.3766 -40.8102 79.3967 -161.4509 173.882 -6.8168 -5.9302 173.3711 179.7772 -0.1673 0.4736 -179.4708 -179.697 0.048 -0.4001 179.3449 -0.2949 179.9394 179.6488 -0.1168 0.1506 179.8615 -179.5919 0.119 -179.9705 0.0464 -0.1992 179.8177 -179.9537 0.0271 0.34 -179.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 7825 LenP2D= 25708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00491 0.00615 0.00739 0.01012 0.01448 0.01679 0.01792 0.01926 0.01975 0.02036 0.02052 0.02072 0.02097 0.02119 0.02129 0.02142 0.02167 0.02935 0.03775 0.04887 0.05759 0.05927 0.06913 0.07113 0.07581 0.08245 0.09979 0.10624 0.12841 0.14418 0.15779 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16019 0.16064 0.16093 0.16347 0.16715 0.19810 0.22047 0.22488 0.23019 0.24045 0.24501 0.24972 0.24997 0.25081 0.25287 0.25660 0.26289 0.27409 0.28913 0.30737 0.33038 0.33285 0.33530 0.33592 0.33747 0.33811 0.33826 0.33928 0.34072 0.34125 0.34364 0.34386 0.34820 0.35200 0.35721 0.38771 0.38989 0.39979 0.40486 0.41517 0.42663 0.44051 0.44719 0.45983 0.48910 0.52789 0.55148 0.86590 1.04764 RFO step: Lambda=-1.50732782D-07. 1 2 0.00090212 0.00000084 0.00000108 0.00000078 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80766 2.66075 2.36509 2.36907 2.63104 2.77686 2.67682 2.52480 2.89910 2.99646 2.94359 2.08371 2.08446 2.08499 2.86710 2.74442 2.69672 2.68431 2.09083 2.09094 2.07976 2.64271 2.06764 2.65678 2.06735 2.68901 2.06660 2.68668 2.06641 2.09064 2.07701 2.09077 1.84781 2.06320 1.87259 1.91700 1.78329 1.89998 1.95236 2.00202 1.89598 1.91292 1.91797 1.94273 1.88542 1.90862 1.89518 2.23437 2.16835 1.88045 2.11518 2.15541 2.01133 2.03602 2.04249 2.20459 2.08386 2.11263 2.08666 1.92287 1.92983 1.91014 1.87281 1.92642 1.90148 2.09870 2.07094 2.11354 2.10394 2.08018 2.09900 2.09146 2.12280 2.06892 2.08339 2.08647 2.11331 2.00906 2.17192 2.10221 1.93831 1.83145 1.93905 1.91713 1.91913 1.91705 2.16011 0.08547 -1.91776 -0.07024 3.08478 3.13126 -0.00777 -1.06614 -3.13662 1.07580 -3.10206 0.04370 0.01517 -3.14127 -2.97471 -0.90531 1.19484 -1.00729 1.06211 -3.12093 1.16217 -3.05161 -0.95147 3.06458 -0.08099 1.01512 -2.13045 -1.21245 1.92517 0.19870 -2.99508 2.35413 -0.83965 -1.73006 1.35935 2.28324 -1.93266 0.16203 -0.80482 1.26246 -2.92603 3.07091 -0.07941 -0.05579 3.07707 3.13760 -0.00216 0.00460 -3.13516 -3.13524 -0.00549 -0.00239 3.12736 -0.00345 3.14134 3.13626 -0.00213 -0.00092 3.13485 -3.13054 0.00523 -3.13905 0.00009 -0.00055 3.13858 3.14100 0.00210 0.00532 -3.13358 -0.00007 0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00007 -0.00013 -0.00008 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00003 -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 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 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-0.00004 0.00000 0.00000 0.00005 -0.00001 -0.00006 0.00006 -0.00014 0.00003 0.00019 0.00043 0.00034 0.00044 0.00042 0.00033 0.00043 0.00057 0.00049 0.00058 -0.00001 0.00019 -0.00002 0.00017 0.00010 0.00030 -0.00046 0.00004 -0.00054 -0.00004 -0.00068 -0.00018 0.00019 0.00001 0.00004 -0.00031 -0.00049 -0.00046 -0.00002 -0.00001 -0.00018 -0.00017 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00018 0.00008 -0.00002 -0.00004 -0.00001 -0.00003 -0.00008 0.00006 0.00006 -0.00036 -0.00018 0.00005 -0.00001 -0.00007 -0.00012 -0.00009 0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00004 0.00000 0.00006 -0.00002 0.00000 0.00008 0.00010 -0.00019 0.00017 -0.00017 -0.00013 -0.00016 0.00010 0.00008 0.00014 -0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00015 0.00009 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-0.00004 0.00023 0.00005 -0.00016 0.00003 -0.00025 -0.00006 -0.00010 -0.00013 0.00008 0.00006 0.00013 0.00014 -0.00006 -0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00000 -0.00005 -0.00001 2.80740 2.66096 2.36516 2.36914 2.63110 2.77685 2.67689 2.52477 2.89941 2.99593 2.94344 2.08372 2.08443 2.08493 2.86706 2.74438 2.69670 2.68429 2.09088 2.09087 2.07971 2.64272 2.06764 2.65676 2.06735 2.68897 2.06659 2.68666 2.06638 2.09061 2.07701 2.09074 1.84779 2.06326 1.87252 1.91707 1.78343 1.90002 1.95194 2.00201 1.89618 1.91264 1.91778 1.94285 1.88553 1.90883 1.89523 2.23429 2.16835 1.88053 2.11509 2.15529 2.01155 2.03592 2.04241 2.20479 2.08388 2.11260 2.08667 1.92257 1.93011 1.91005 1.87267 1.92643 1.90172 2.09869 2.07097 2.11353 2.10395 2.08018 2.09900 2.09146 2.12276 2.06897 2.08336 2.08644 2.11336 2.00898 2.17197 2.10223 1.93833 1.83143 1.93905 1.91713 1.91912 1.91706 2.15943 0.08516 -1.91837 -0.06944 3.08404 3.13124 -0.00775 -1.06621 -3.13669 1.07574 -3.10121 0.04432 0.01426 -3.14048 -2.97288 -0.90364 1.19652 -1.00548 1.06376 -3.11927 1.16389 -3.05006 -0.94990 3.06418 -0.08117 1.01473 -2.13062 -1.21266 1.92518 0.19910 -2.99450 2.35465 -0.83894 -1.72994 1.35965 2.28097 -1.93512 0.15998 -0.80728 1.25981 -2.92826 3.07194 -0.07847 -0.05646 3.07631 3.13774 -0.00220 0.00483 -3.13511 -3.13540 -0.00546 -0.00264 3.12730 -0.00355 3.14122 3.13635 -0.00207 -0.00079 3.13499 -3.13060 0.00518 -3.13902 0.00008 -0.00051 3.13860 3.14096 0.00210 0.00527 -3.13359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000021 0.005178 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.896137e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 5 5 6 6 6 7 7 7 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 6 10 8 9 17 18 8 10 7 8 9 19 20 21 12 11 13 14 22 23 24 15 25 16 26 17 27 17 28 29 30 31 1.4858 1.408 1.2516 1.2537 1.3923 1.4695 1.4165 1.3361 1.5341 1.5857 1.5577 1.1027 1.103 1.1033 1.5172 1.4523 1.427 1.4205 1.1064 1.1065 1.1006 1.3985 1.0941 1.4059 1.094 1.423 1.0936 1.4217 1.0935 1.1063 1.0991 1.1064 -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 = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 17 8 1 1 1 7 7 8 6 6 6 19 19 20 2 2 5 3 3 6 1 1 5 10 10 13 9 9 9 22 22 23 11 11 15 11 11 16 13 13 17 14 14 17 4 4 15 4 4 4 29 29 30 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 10 18 10 7 8 9 8 9 9 19 20 21 20 21 21 5 6 6 6 12 12 5 11 11 13 14 14 22 23 24 23 24 24 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 105.8716 118.2127 107.2916 109.8358 102.175 108.8607 111.8618 114.7075 108.6319 109.6025 109.8917 111.3102 108.0267 109.356 108.5859 128.0201 124.2373 107.7421 121.1908 123.4959 115.2409 116.6554 117.0259 126.3136 119.3964 121.0448 119.557 110.1722 110.5708 109.4431 107.3043 110.3755 108.9469 120.2469 118.6559 121.0971 120.5467 119.1858 120.264 119.8319 121.6275 118.5404 119.3695 119.5457 121.0839 115.1106 124.4417 120.4475 111.0569 104.9346 111.0992 109.8436 109.9581 109.8389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 18 18 17 17 17 10 10 8 8 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 3 3 3 6 6 6 1 1 5 5 10 10 14 14 10 10 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 17 17 18 18 18 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 5 11 15 16 29 30 31 2 6 1 11 19 20 21 19 20 21 19 20 21 2 5 2 5 2 5 3 12 3 12 3 12 22 23 24 22 23 24 13 14 13 14 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 4 16 4 16 4 15 4 123.765 4.8971 -109.8798 -4.0243 176.745 179.4078 -0.4451 -61.0855 -179.7154 61.6386 -177.7351 2.5041 0.8692 -179.9813 -170.4383 -51.8703 68.4591 -57.7135 60.8545 -178.8161 66.5874 -174.8446 -54.5152 175.5875 -4.6404 58.1619 -122.066 -69.4681 110.3041 11.3847 -171.6052 134.8815 -48.1084 -99.125 77.885 130.8199 -110.7335 9.2835 -46.1129 72.3337 -167.6493 175.95 -4.5501 -3.1967 176.3032 179.7711 -0.1237 0.2637 -179.6312 -179.6361 -0.3146 -0.137 179.1845 -0.1975 179.9858 179.6947 -0.122 -0.0528 179.6137 -179.367 0.2996 -179.8541 0.0052 -0.0317 179.8276 179.9658 0.1203 0.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542302 0.000000 2.627496 4.202450 0.000000 6.347176 8.848801 8.084537 0.000000 2.292300 2.364128 4.018750 6.490934 0.000000 1.466684 2.481957 2.399383 7.735930 2.403220 0.000000 2.403791 3.148983 3.448795 8.506162 3.461799 1.508799 0.000000 2.382270 1.196244 3.488070 7.778238 1.426450 1.585123 2.571951 0.000000 2.421085 3.170977 1.202923 8.473127 3.478197 1.542510 2.554429 2.599227 0.000000 1.402246 3.405932 3.593658 5.584369 1.323749 2.316594 3.358835 2.247354 3.361051 0.000000 2.406345 4.796613 4.506181 4.138350 2.515025 3.660342 4.578540 3.671942 4.563947 1.447056 0.000000 3.784604 3.158055 2.389582 9.892138 4.358300 2.549462 3.124533 3.148517 1.493600 4.589219 5.902177 0.000000 3.709086 5.365840 5.746645 3.594877 3.011159 4.788029 5.701781 4.396575 5.741922 2.473304 1.416391 6.974490 0.000000 2.762707 5.858880 4.567231 3.694709 3.745947 4.215685 4.998155 4.676101 4.903616 2.478512 1.408747 6.364357 2.447847 0.000000 4.831324 6.749214 6.785286 2.314564 4.392530 6.043762 6.907802 5.767537 6.929649 3.742457 2.426849 8.230655 1.384052 2.817607 0.000000 4.153010 7.158116 5.820251 2.463988 4.936848 5.606520 6.343811 5.993028 6.255548 3.754594 2.431279 7.724515 2.825467 1.391601 2.465448 0.000000 4.991944 7.523564 6.801733 1.365988 5.177481 6.371554 7.168493 6.433696 7.134312 4.225318 2.778295 8.546075 2.410376 2.404448 1.415222 1.405556 0.000000 7.024180 9.865979 8.571609 1.451386 7.548154 8.472261 9.172088 8.739708 9.095343 6.497543 5.072837 10.563687 4.825424 4.264271 3.665564 2.875333 2.420290 0.000000 3.374236 2.962295 3.990119 9.506918 3.988329 2.168567 1.099577 2.821167 2.915145 4.186792 5.503440 2.930639 6.532491 6.038269 7.798511 7.394912 8.161772 10.225424 0.000000 2.595326 3.475443 4.315040 8.108882 3.411377 2.165405 1.100853 2.841221 3.504399 3.275511 4.344481 4.166424 5.347790 4.819605 6.506285 6.084955 6.808984 8.815753 1.773740 0.000000 2.738234 4.168511 3.400001 8.718542 4.329172 2.169825 1.099303 3.539958 2.762060 3.957091 5.005024 3.396924 6.256770 5.126386 7.356139 6.423471 7.413454 9.221617 1.783274 1.762224 0.000000 4.074426 2.366238 3.211657 10.080208 4.061177 2.714193 3.287516 2.737442 2.174360 4.605078 6.001049 1.105002 6.911692 6.686023 8.235712 8.053789 8.727060 10.881110 2.881452 4.193428 3.856645 0.000000 4.257328 3.763227 3.008854 10.536687 5.075741 2.982546 3.019020 3.795909 2.155301 5.233634 6.547548 1.099326 7.688179 6.914819 8.936736 8.283911 9.186199 11.145873 2.625786 4.095751 3.075351 1.770091 0.000000 4.552348 3.960226 2.592873 10.390547 5.098975 3.485159 4.188049 4.001099 2.152789 5.308812 6.535874 1.101323 7.587073 6.933129 8.797105 8.243028 9.074810 11.020280 4.019887 5.237404 4.356005 1.777603 1.767013 0.000000 4.064737 4.913641 6.058586 4.472693 2.700104 4.866612 5.791907 4.121371 5.880745 2.682605 2.174742 6.950365 1.096528 3.435749 2.158950 3.921777 3.414331 5.791480 6.481576 5.422999 6.507039 6.715178 7.702137 7.579368 0.000000 2.387205 5.828069 3.897736 4.612702 4.011730 3.819317 4.500416 4.636514 4.337048 2.693424 2.167132 5.825066 3.436338 1.096110 3.913511 2.161811 3.405607 4.949132 5.572544 4.465141 4.427295 6.300201 6.274478 6.377000 4.332167 0.000000 5.818313 7.389179 7.761181 2.494822 5.086504 6.951396 7.815293 6.502769 7.863215 4.635963 3.427401 9.106043 2.165381 3.906287 1.089197 3.440317 2.168236 3.945885 8.653757 7.367146 8.330357 9.026562 9.844805 9.662871 2.514864 5.002315 0.000000 4.778568 8.006534 6.198935 2.772066 5.873328 6.240771 6.890220 6.821457 6.762482 4.626822 3.414147 8.254241 3.910929 2.150271 3.452964 1.085472 2.178955 2.596860 7.972468 6.673392 6.806932 8.698310 8.747280 8.726636 5.007213 2.485416 4.338981 0.000000 6.931927 9.863544 8.169167 2.098551 7.599655 8.372830 9.168684 8.727182 8.816426 6.507251 5.135999 10.285864 5.059017 4.202863 4.031219 2.869238 2.736640 1.093873 10.227433 8.939737 9.161787 10.675753 10.894296 10.646900 6.060320 4.761372 4.433654 2.407909 0.000000 8.055851 10.773911 9.622067 1.988531 8.429198 9.491853 10.199883 9.674162 10.136774 7.447015 6.005121 11.594572 5.578628 5.305541 4.298101 3.928530 3.252573 1.098843 11.241873 9.807020 10.281575 11.876353 12.199950 12.043730 6.456995 6.033829 4.318718 3.694857 1.806988 0.000000 6.900232 9.905091 8.568562 2.098431 7.635642 8.359796 8.893850 8.752904 9.053796 6.514496 5.140742 10.534702 5.067529 4.205421 4.038685 2.869356 2.740151 1.093667 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0.00128 -0.00777 -0.01907 0.01055 -0.00323 0.00091 -0.03012 0.04084 0.00008 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13239 0.85921 0.94887 0.92741 0.99844 1.16913 1.25343 0.18986 0.35115 0.43698 1.13245 0.85919 0.97771 0.82203 1.17125 1.20627 1.03351 0.25603 0.32858 0.34729 1.13247 0.85917 0.97967 0.83331 1.27143 1.06064 1.06739 0.35374 0.25605 0.31855 1.13229 0.85937 0.94575 0.88868 1.03034 1.13359 1.28619 0.20674 0.29793 0.46078 1.15975 0.83027 0.88272 0.76787 0.92027 1.07843 0.93307 -0.04368 0.24068 0.31325 1.17442 0.81374 0.74585 0.54536 0.70846 0.91062 0.92167 -0.06499 0.04811 0.07004 1.17418 0.81428 0.72558 0.70848 0.93787 0.94729 0.85328 0.21565 0.24203 0.12344 1.17453 0.81388 0.79026 0.31865 0.87712 0.86716 0.75777 0.10395 0.17419 0.16510 1.17458 0.81382 0.79520 0.30975 0.91793 0.80425 0.76515 0.05481 0.07064 0.12910 1.17459 0.81370 0.80320 0.31615 0.94083 0.79504 0.75341 -0.05244 0.16947 0.18262 1.17423 0.81389 0.74975 0.44736 0.88718 0.92614 0.84150 -0.09129 -0.25171 0.20017 1.17413 0.81427 0.72400 0.71638 0.87462 0.95578 0.93514 0.14392 0.24261 0.22942 1.17439 0.81397 0.75647 0.55376 0.93259 0.93816 0.74233 0.05908 0.16175 0.20762 1.17438 0.81393 0.75359 0.57934 0.93964 0.93137 0.74281 0.06245 0.12002 0.20712 1.17432 0.81406 0.74999 0.54331 0.94006 0.90883 0.79412 0.07142 0.12208 0.23417 1.17426 0.81409 0.74511 0.52228 0.92459 0.92221 0.81650 0.02371 0.14735 0.26773 1.17447 0.81397 0.78434 0.28946 0.77623 0.96274 0.79975 -0.02902 -0.08359 0.17367 1.17432 0.81427 0.75215 0.68564 0.90529 0.77849 0.96830 0.18874 0.09483 0.17752 0.50790 0.24316 0.50788 0.24428 0.50977 0.24484 0.50026 0.20424 0.50463 0.24670 0.50493 0.23953 0.50963 0.21024 0.50962 0.21190 0.51194 0.22220 0.51756 0.22827 0.51585 0.25310 0.51285 0.23647 0.51613 0.25442 -3.5943 3.2235 -2.8079 5.5852 -77.2652 -112.3502 -104.0813 -1.7610 -4.8288 -2.7765 20.6337 -14.4513 -6.1824 -1.7610 -4.8288 -2.7765 -78.9429 -7.3500 1.3644 -63.9484 91.2907 -20.4923 11.6195 -6.2311 -10.5280 3.6706 -5656.6397 -1002.4610 -389.9954 -108.6875 22.7366 56.3866 -10.2271 -3.0601 15.4089 -1264.7094 -1153.1945 -232.0594 -16.6090 -41.0244 4.4437 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 0 234.14339999999987 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598988 0.000000 2.718787 4.107942 0.000000 6.462990 8.913708 8.080212 0.000000 2.335694 2.399335 3.825318 6.516519 0.000000 1.485752 2.512724 2.453710 7.842531 2.426880 0.000000 2.471419 3.119176 3.648838 8.743921 3.547925 1.534135 0.000000 2.390707 1.251552 3.358894 7.805534 1.416512 1.585659 2.584482 0.000000 2.475908 3.154037 1.253657 8.555358 3.421406 1.557680 2.603393 2.553217 0.000000 1.408010 3.434068 3.463983 5.665575 1.336067 2.309584 3.436286 2.217352 3.316978 0.000000 2.439250 4.810335 4.404594 4.214240 2.488449 3.678262 4.702417 3.635058 4.550747 1.452285 0.000000 3.858331 3.293958 2.443967 10.040819 4.451070 2.596891 3.061153 3.259812 1.517207 4.645369 5.971842 0.000000 3.745436 5.333394 5.536924 3.668948 2.949395 4.790733 5.828362 4.329269 5.672202 2.485986 1.427043 7.011585 0.000000 2.826575 5.924178 4.650962 3.746395 3.756606 4.287309 5.163900 4.687631 5.000783 2.500926 1.420476 6.499205 2.460503 0.000000 4.888560 6.731467 6.620875 2.375871 4.346740 6.072814 7.068528 5.718589 6.896801 3.769326 2.450037 8.292477 1.398461 2.832329 0.000000 4.232061 7.217711 5.903841 2.489738 4.939567 5.690885 6.537993 6.003173 6.361474 3.787415 2.454444 7.869770 2.839125 1.405906 2.469112 0.000000 5.084730 7.562280 6.779904 1.392284 5.173075 6.452333 7.375547 6.433173 7.194205 4.277343 2.825167 8.672689 2.441384 2.441001 1.422963 1.421730 0.000000 7.123821 9.939680 8.636859 1.469453 7.573979 8.575629 9.399064 8.768694 9.204713 6.563800 5.135319 10.718176 4.895392 4.298536 3.730158 2.893650 2.456038 0.000000 3.419791 2.865072 4.112279 9.705413 4.026484 2.168977 1.102651 2.798969 2.905533 4.224444 5.584195 2.805413 6.604673 6.174862 7.907039 7.558803 8.327046 10.423695 0.000000 2.657901 3.405503 4.498646 8.393477 3.510733 2.172975 1.103048 2.829164 3.543767 3.379365 4.506182 4.114067 5.531802 5.002151 6.724807 6.303384 7.058951 9.079804 1.784750 0.000000 2.811566 4.147616 3.710202 9.014062 4.418072 2.191162 1.103330 3.553219 2.838786 4.043510 5.159536 3.279119 6.419109 5.335872 7.563891 6.674227 7.676578 9.509247 1.799895 1.791605 0.000000 4.171187 2.535543 3.209725 10.281077 4.214683 2.757504 3.153326 2.894976 2.164217 4.714406 6.122065 1.106421 7.008456 6.857686 8.355304 8.236245 8.901681 11.082317 2.627540 4.073043 3.672868 0.000000 4.213475 3.926440 3.111554 10.587421 5.133847 2.962844 2.881153 3.890333 2.169313 5.208287 6.526994 1.106477 7.662736 6.927468 8.927432 8.310201 9.216410 11.182840 2.518508 3.966503 2.823809 1.782342 0.000000 4.625395 4.090821 2.580939 10.523637 5.172628 3.522805 4.130594 4.097743 2.150534 5.353845 6.593348 1.100563 7.600203 7.068240 8.835231 8.387128 9.188040 11.168417 3.896905 5.190290 4.248282 1.811997 1.796195 0.000000 4.077167 4.834341 5.747207 4.550331 2.607706 4.831279 5.879887 4.018582 5.740065 2.682012 2.175120 6.938016 1.094149 3.443365 2.175648 3.932988 3.442554 5.867097 6.508290 5.577701 6.623466 6.768539 7.654165 7.535379 0.000000 2.460827 5.935862 4.145644 4.653461 4.053023 3.923611 4.673404 4.686069 4.518361 2.718341 2.174895 6.005321 3.447976 1.093995 3.926178 2.173410 3.437417 4.966335 5.730869 4.628419 4.643677 6.501957 6.310679 6.568645 4.338832 0.000000 5.874584 7.347367 7.544735 2.553980 5.030446 6.971005 7.972712 6.440384 7.801122 4.664059 3.452960 9.147992 2.180739 3.925475 1.093599 3.447801 2.169740 4.021508 8.753504 7.590318 8.536549 9.129615 9.829839 9.674468 2.537063 5.019400 0.000000 4.863445 8.089259 6.376865 2.781800 5.891237 6.344258 7.096467 6.851259 6.918189 4.663962 3.441259 8.427856 3.932584 2.165293 3.465445 1.093496 2.195988 2.589593 8.158697 6.892540 7.075201 8.901034 8.787315 8.907622 5.026371 2.496498 4.355002 0.000000 7.008793 9.947957 8.212732 2.133408 7.627293 8.454720 9.356633 8.755710 8.907009 6.560553 5.187459 10.421231 5.124696 4.223904 4.097181 2.881009 2.778961 1.106317 10.386470 9.162187 9.397530 10.869471 10.898791 10.780492 6.131665 4.759915 4.515227 2.387325 0.000000 8.180172 10.882922 9.675846 2.049341 8.496598 9.619541 10.453222 9.738100 10.254715 7.551752 6.107036 11.765285 5.705170 5.361177 4.424316 3.962919 3.324353 1.099109 11.467397 10.105271 10.588324 12.104162 12.253977 12.202727 6.599383 6.060816 4.472305 3.683860 1.804855 0.000000 6.994057 9.970554 8.709367 2.133985 7.656065 8.468349 9.129180 8.777466 9.193848 6.571493 5.195705 10.700004 5.135598 4.228842 4.106246 2.883362 2.783497 1.106386 10.183189 8.740089 9.169354 11.085470 11.064124 11.222285 6.145348 4.767374 4.525462 2.387980 1.812076 1.804860 0.000000 1.1301030 0.1832047 0.1708691 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 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= 7798 LenP2D= 25557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.361697502737 -857.471959432083 -0.110261929345 -857.591705830916 -0.119746398833 -856.922901949056 0.668803881860 -857.662807268481 -0.739905319424 -857.711267478378 -0.048460209897 -857.723072949830 -0.011805471453 -857.723538729968 -0.000465780138 -857.723560591421 -0.000021861453 -857.723568694641 -0.000008103219 -857.723584517480 -0.000015822839 -857.723584441669 0.000000075811 -857.723584698161 -0.000000256491 -857.723584751619 -0.000000053459 -857.723584759490 -0.000000007870 -857.723584760138 -0.000000000648 -857.723584760187 -0.000000000049 -857.723584760217 -0.000000000030 -857.723584760 18 8.546573201770e+02 -4.532519187204e+03 1.555765387288e+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= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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. -1.41411931e+00 1.26822595e+00 -1.10470456e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008480880 0.010832741 -0.006184740 0.064326761 -0.049201459 0.013983246 -0.038677337 0.058566369 0.035392441 -0.010876650 -0.003360891 0.001618810 -0.005666997 -0.017908373 0.007461590 -0.008236005 -0.002891927 0.004736833 0.008996633 -0.000440718 -0.015810033 -0.069505433 0.051453081 -0.014962707 0.033363691 -0.050913616 -0.028593270 0.013026391 0.005935051 -0.003115883 0.007690485 -0.006133608 0.002133436 0.019478037 -0.004670524 0.009795988 0.006871555 -0.011177156 0.002806531 0.009994743 0.008662230 -0.003760858 0.001434661 -0.000960688 0.000277576 -0.003283905 0.004077016 -0.000659247 -0.000191701 -0.011632959 0.002654166 -0.010198306 -0.008943289 0.003053080 0.002569159 -0.001068112 0.001428233 -0.001753543 -0.003019688 0.000787727 0.000473098 0.003838385 0.000593950 -0.002533812 -0.000711296 -0.003111116 0.001120236 0.001450961 -0.005289092 -0.002691655 0.003288008 0.000542720 0.000935343 0.001835218 -0.000530444 -0.000489895 -0.001657685 0.000627322 -0.002646868 -0.000823471 0.000328132 -0.002323551 0.004705464 -0.000955752 0.000431115 0.007829300 0.002886226 -0.002910021 0.007444235 -0.001711783 -0.000245344 0.005597402 -0.006423082 0.069505433 0.017432650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.738901113115 -857.738927731837 -0.000026618722 -857.738927467314 0.000000264523 -857.738927881590 -0.000000414277 -857.738927933030 -0.000000051440 -857.738927940183 -0.000000007154 -857.738927940403 -0.000000000219 -857.738927940437 -0.000000000034 -857.738927940434 0.000000000003 -857.738927940 9 8.537766638561e+02 -4.507529912228e+03 1.543807794182e+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= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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 -18.826570 -18.818767 -18.772191 -18.765778 -14.011415 -10.023066 -10.016450 -10.008660 -9.995023 -9.993330 -9.969605 -9.938998 -9.934265 -9.930049 -9.929682 -9.924069 -9.917494 -9.906401 -1.028367 -0.995101 -0.967732 -0.965361 -0.855172 -0.803247 -0.752410 -0.718773 -0.703761 -0.680023 -0.665085 -0.625743 -0.590080 -0.576234 -0.545026 -0.534960 -0.505419 -0.502084 -0.469536 -0.446971 -0.445059 -0.433794 -0.427236 -0.418339 -0.403231 -0.398615 -0.393426 -0.388351 -0.384132 -0.382205 -0.375150 -0.367096 -0.359682 -0.353820 -0.349570 -0.344382 -0.336492 -0.334510 -0.323898 -0.300502 -0.296616 -0.255583 -0.250468 -0.247159 -0.224655 -0.218301 -0.212022 -0.112925 -0.080709 -0.058076 -0.036335 0.011730 0.023968 0.038357 0.073815 0.076496 0.083693 0.095818 0.095963 0.109651 0.125595 0.129741 0.134945 0.135756 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22.513136 22.549185 22.556155 22.565641 22.612471 22.615134 22.676344 22.703694 22.762667 31.534678 41.516034 41.531007 41.547346 41.549432 29.115029 29.116249 29.116822 29.116866 22.044857 15.954129 15.955064 15.956353 15.957102 15.957111 15.958182 15.952906 15.954335 15.954246 15.954509 15.954191 15.955820 15.954310 2.308758 2.548642 2.669207 2.676719 2.258442 1.557603 1.666229 1.666672 1.618686 1.537374 1.605252 1.671743 1.600172 1.576633 1.767638 1.722153 1.634114 1.391921 1.716682 1.474757 1.386713 1.186080 1.455413 1.287396 1.392459 1.332041 1.614707 1.522298 1.316736 1.967882 1.439508 1.134252 1.308169 1.716211 1.777804 1.749869 1.740820 1.562339 1.773004 2.025734 1.698158 1.756625 1.962654 1.776936 2.363506 1.822225 2.221314 1.937465 2.091060 1.406314 2.009462 2.063408 1.944498 2.305197 1.220833 1.243010 1.338634 1.866323 1.652960 1.377329 1.792782 1.091781 1.510627 1.360076 1.467407 1.350634 1.641010 1.546814 1.188183 1.743014 1.530676 1.568969 1.555045 1.221972 1.569502 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105.845239 105.841922 105.842050 105.840711 8.537766638561D+02 PT2472.500S 2018-03-15T09:51:33.000+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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.266869 -0.134303 -0.132424 -0.241666 -0.082636 0.126713 -0.742075 -0.042600 0.164775 0.103427 0.302763 -0.810255 -0.340118 -0.324658 -0.352360 -0.357843 0.337984 -0.539549 0.248949 0.247843 0.245386 0.295498 0.248665 0.255540 0.280131 0.278474 0.265868 0.254169 0.231043 0.250681 0.229447 0.00000 -10.02307 -10.01645 -10.00866 -9.99502 -9.99333 -9.96960 -9.93900 -9.93427 -9.93005 -9.92968 -9.92407 -9.91749 -9.90640 -1.02837 -0.99510 -0.96773 -0.96536 -0.85517 -0.80325 -0.75241 -0.71877 -0.70376 -0.68002 -0.66509 -0.62574 -0.59008 -0.57623 -0.54503 -0.53496 -0.50542 -0.50208 -0.46954 -0.44697 -0.44506 -0.43379 -0.42724 -0.41834 -0.40323 -0.39861 -0.39343 -0.38835 -0.38413 -0.38220 -0.37515 -0.36710 -0.35968 -0.35382 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1.15722 1.19938 1.22249 1.24674 1.27454 1.28439 1.38151 1.43278 1.45882 1.65728 1.72292 1.75982 1.81080 22.25923 22.40955 22.46630 22.49320 22.51314 22.54918 22.55616 22.56564 22.61247 22.61513 22.67634 22.70369 22.76267 31.53468 41.51603 41.53101 41.54735 41.54943 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 -18.82657 -18.81877 -18.77219 -18.76578 -14.01141 -10.02307 -10.01645 -10.00866 -9.99502 -9.99333 -9.96960 -9.93900 -9.93427 -9.93005 -9.92968 -9.92407 -9.91749 -9.90640 -1.02837 -0.99510 -0.96773 -0.96536 -0.85517 -0.80325 -0.75241 -0.71877 -0.70376 -0.68002 -0.66509 -0.62574 -0.59008 -0.57623 -0.54503 -0.53496 -0.50542 -0.50208 -0.46954 -0.44697 -0.44506 -0.43379 -0.42724 -0.41834 -0.40323 -0.39861 -0.39343 -0.38835 -0.38413 -0.38220 -0.37515 -0.36710 -0.35968 -0.35382 -0.34957 -0.34438 -0.33649 -0.33451 -0.32390 -0.30050 -0.29662 -0.25558 -0.25047 -0.24716 -0.22465 -0.21830 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-0.11314 -0.06936 0.03492 -0.11018 -0.04937 0.15983 -0.45192 0.54817 -1.73720 -0.13151 -0.53594 -0.54515 -0.78351 0.04647 -0.03310 -0.03566 0.00525 -0.08038 -0.07521 -0.07039 -0.12512 -0.22248 0.01158 -0.02139 0.18757 -0.07444 0.12145 0.00548 -0.12310 0.39668 0.00625 0.00023 -0.00372 -0.01734 -0.17897 0.00402 0.01179 -0.01299 -0.00330 -0.00321 -0.00165 -0.00919 -0.01764 0.01096 -0.00317 -0.00005 0.04746 0.00824 -0.00013 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13244 0.85917 0.95282 0.93098 0.99040 1.16521 1.24713 0.19276 0.35571 0.43046 1.13255 0.85912 0.98036 0.84895 1.15105 1.18751 1.02895 0.28590 0.34279 0.36697 1.13257 0.85910 0.98221 0.85922 1.26981 1.01336 1.07580 0.36721 0.30717 0.30551 1.13234 0.85935 0.94722 0.89951 1.01799 1.12839 1.28163 0.21724 0.30710 0.46021 1.15982 0.83019 0.88888 0.78215 0.92556 1.05833 0.93028 -0.02218 0.21736 0.30617 1.17449 0.81375 0.74405 0.55830 0.70890 0.89410 0.91115 -0.05075 0.04976 0.08287 1.17421 0.81431 0.72528 0.72013 0.92722 0.94394 0.85215 0.19826 0.23504 0.13540 1.17460 0.81388 0.78995 0.34080 0.86686 0.85398 0.74836 0.09672 0.16460 0.17648 1.17469 0.81382 0.79580 0.34513 0.91262 0.73637 0.78526 0.03418 0.10274 0.10852 1.17461 0.81369 0.80370 0.32505 0.93568 0.79490 0.74830 -0.05392 0.14598 0.18865 1.17426 0.81390 0.74925 0.46274 0.88329 0.91852 0.83792 -0.09426 -0.22580 0.18502 1.17417 0.81428 0.72470 0.72342 0.85746 0.94764 0.94135 0.13747 0.23403 0.22498 1.17441 0.81398 0.75727 0.56247 0.92547 0.92897 0.74594 0.05458 0.16201 0.20513 1.17440 0.81395 0.75375 0.58486 0.93049 0.92148 0.74952 0.07012 0.12323 0.21015 1.17434 0.81409 0.74956 0.55177 0.93081 0.90270 0.79669 0.06561 0.12100 0.23404 1.17430 0.81411 0.74558 0.53528 0.91745 0.91194 0.81202 0.02679 0.14311 0.26181 1.17451 0.81400 0.78230 0.31454 0.76484 0.94920 0.80080 -0.02557 -0.07682 0.16821 1.17435 0.81431 0.74929 0.69165 0.90642 0.77255 0.95622 0.19340 0.09883 0.17990 0.50628 0.24119 0.50704 0.24806 0.50811 0.25376 0.49909 0.21256 0.50299 0.25383 0.50483 0.23972 0.50952 0.20570 0.51107 0.21815 0.51002 0.22883 0.51451 0.23719 0.51102 0.25929 0.51217 0.23516 0.51119 0.26097 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.257096 -0.184145 -0.171971 -0.250970 -0.076554 0.113381 -0.725937 -0.026220 0.190864 0.123362 0.295158 -0.779493 -0.330228 -0.331950 -0.340614 -0.342390 0.333984 -0.536930 0.252528 0.244903 0.238136 0.288354 0.243174 0.255448 0.284777 0.270783 0.261144 0.248309 0.229682 0.252673 0.227837 0.00000 -1.41441489e+00 1.46351907e+00 -1.27876456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5951 3.7199 -3.2503 6.1096 -76.2083 -111.1618 -106.0629 -0.6790 -5.1465 -4.2034 21.6027 -13.3508 -8.2519 -0.6790 -5.1465 -4.2034 -77.1142 5.3330 -3.9013 -60.1062 104.3961 -25.1108 9.1014 -8.4543 -9.6700 2.7978 -5730.8653 -950.0764 -437.3641 -118.0221 54.1599 97.5235 -15.0702 1.4470 6.0941 -1270.4704 -1199.1535 -233.0763 -28.4882 -33.9342 5.9929 0 -857.7389279 7.651E-9 4.189E-5 16.0610978,-9.9259798,-6.135118,-0.504823,-3.8262784,-3.1251212 C01 [X(C13H13N1O4)] -1.4144149 1.4635191 -1.2787646 @ 0.000109710 0.000018835 0.000018046 0.000017479 -0.000024026 -0.000007868 0.000038040 -0.000004475 -0.000023785 -0.000003893 0.000011420 -0.000000694 0.000081403 -0.000015756 0.000033689 -0.000076945 -0.000048954 0.000175028 0.000045685 0.000033159 -0.000109475 -0.000031127 0.000160365 -0.000045255 -0.000053243 -0.000082184 -0.000027943 -0.000126873 -0.000061285 -0.000074107 0.000025901 0.000021227 0.000001402 -0.000024107 0.000057810 -0.000036677 0.000014665 0.000016850 0.000016643 -0.000001691 -0.000015219 0.000019488 -0.000041868 -0.000008506 0.000002153 -0.000031720 0.000010057 -0.000005284 0.000062528 0.000016780 -0.000013752 0.000007342 0.000015633 -0.000006599 -0.000009656 -0.000023244 0.000022496 -0.000012987 0.000015634 0.000013837 -0.000006072 -0.000027079 0.000007089 0.000007870 0.000004958 0.000019177 0.000005385 -0.000015134 0.000015121 -0.000003950 -0.000007445 0.000000244 -0.000002768 -0.000005165 -0.000000565 0.000002778 -0.000001821 -0.000001006 0.000013921 0.000004735 -0.000001879 0.000010187 -0.000018107 0.000000440 -0.000009503 -0.000017857 -0.000009442 -0.000001290 -0.000000495 0.000000135 -0.000005202 -0.000010710 0.000019342 234.14339999999987 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271848 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18800.inp" -scrdir="/scratch/" chk=000271848-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 000271848 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000173 0.000043 0.012917 0.002797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.003198e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.2065171174 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 0 234.14339999999987 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598988 0.000000 2.718787 4.107941 0.000000 6.462990 8.913708 8.080212 0.000000 2.335694 2.399336 3.825318 6.516519 0.000000 1.485752 2.512724 2.453710 7.842531 2.426880 0.000000 2.471420 3.119176 3.648838 8.743922 3.547925 1.534135 0.000000 2.390708 1.251552 3.358894 7.805534 1.416512 1.585659 2.584482 0.000000 2.475909 3.154037 1.253657 8.555358 3.421406 1.557680 2.603393 2.553217 0.000000 1.408010 3.434067 3.463983 5.665575 1.336067 2.309584 3.436286 2.217352 3.316978 0.000000 2.439250 4.810335 4.404595 4.214240 2.488449 3.678263 4.702417 3.635058 4.550747 1.452286 0.000000 3.858331 3.293958 2.443967 10.040819 4.451070 2.596892 3.061153 3.259812 1.517206 4.645369 5.971842 0.000000 3.745436 5.333395 5.536925 3.668948 2.949396 4.790733 5.828363 4.329269 5.672202 2.485987 1.427043 7.011586 0.000000 2.826574 5.924178 4.650962 3.746395 3.756606 4.287309 5.163900 4.687631 5.000783 2.500927 1.420476 6.499205 2.460503 0.000000 4.888560 6.731468 6.620876 2.375871 4.346740 6.072815 7.068528 5.718590 6.896802 3.769326 2.450037 8.292477 1.398461 2.832329 0.000000 4.232060 7.217711 5.903840 2.489739 4.939567 5.690885 6.537992 6.003173 6.361473 3.787415 2.454443 7.869769 2.839125 1.405905 2.469113 0.000000 5.084729 7.562280 6.779904 1.392284 5.173075 6.452333 7.375547 6.433173 7.194204 4.277344 2.825167 8.672689 2.441384 2.441001 1.422963 1.421730 0.000000 7.123821 9.939681 8.636860 1.469453 7.573980 8.575629 9.399064 8.768694 9.204713 6.563801 5.135319 10.718176 4.895392 4.298537 3.730158 2.893650 2.456038 0.000000 3.419791 2.865071 4.112279 9.705413 4.026484 2.168977 1.102651 2.798969 2.905534 4.224443 5.584195 2.805413 6.604673 6.174862 7.907039 7.558802 8.327046 10.423695 0.000000 2.657902 3.405503 4.498646 8.393477 3.510733 2.172975 1.103048 2.829164 3.543768 3.379365 4.506182 4.114066 5.531802 5.002152 6.724808 6.303384 7.058951 9.079805 1.784749 0.000000 2.811566 4.147615 3.710201 9.014061 4.418072 2.191161 1.103330 3.553219 2.838786 4.043509 5.159536 3.279119 6.419109 5.335872 7.563891 6.674226 7.676578 9.509247 1.799895 1.791604 0.000000 4.171187 2.535543 3.209725 10.281077 4.214683 2.757505 3.153326 2.894976 2.164217 4.714405 6.122065 1.106420 7.008457 6.857685 8.355304 8.236245 8.901681 11.082317 2.627541 4.073043 3.672868 0.000000 4.213475 3.926439 3.111553 10.587421 5.133847 2.962844 2.881153 3.890333 2.169313 5.208287 6.526995 1.106477 7.662736 6.927467 8.927432 8.310201 9.216410 11.182840 2.518509 3.966503 2.823809 1.782342 0.000000 4.625395 4.090821 2.580938 10.523636 5.172627 3.522805 4.130594 4.097743 2.150533 5.353844 6.593349 1.100563 7.600204 7.068239 8.835231 8.387127 9.188040 11.168417 3.896906 5.190290 4.248282 1.811996 1.796194 0.000000 4.077166 4.834341 5.747206 4.550331 2.607706 4.831278 5.879887 4.018581 5.740065 2.682011 2.175119 6.938015 1.094149 3.443364 2.175648 3.932988 3.442554 5.867097 6.508289 5.577701 6.623465 6.768539 7.654165 7.535378 0.000000 2.460828 5.935862 4.145645 4.653460 4.053024 3.923611 4.673404 4.686070 4.518361 2.718342 2.174895 6.005321 3.447977 1.093996 3.926179 2.173409 3.437416 4.966334 5.730869 4.628420 4.643678 6.501958 6.310679 6.568645 4.338831 0.000000 5.874584 7.347367 7.544735 2.553980 5.030445 6.971005 7.972712 6.440384 7.801121 4.664059 3.452959 9.147991 2.180739 3.925475 1.093598 3.447801 2.169740 4.021508 8.753503 7.590318 8.536549 9.129615 9.829839 9.674468 2.537063 5.019400 0.000000 4.863444 8.089259 6.376865 2.781800 5.891237 6.344258 7.096467 6.851259 6.918189 4.663963 3.441258 8.427855 3.932584 2.165293 3.465445 1.093496 2.195988 2.589593 8.158696 6.892540 7.075201 8.901034 8.787314 8.907622 5.026370 2.496497 4.355002 0.000000 7.008792 9.947957 8.212732 2.133407 7.627293 8.454719 9.356633 8.755710 8.907008 6.560553 5.187459 10.421230 5.124695 4.223904 4.097181 2.881010 2.778961 1.106317 10.386470 9.162187 9.397529 10.869470 10.898790 10.780491 6.131664 4.759914 4.515227 2.387325 0.000000 8.180171 10.882922 9.675846 2.049341 8.496598 9.619540 10.453222 9.738100 10.254715 7.551752 6.107035 11.765285 5.705169 5.361177 4.424316 3.962919 3.324352 1.099108 11.467397 10.105272 10.588324 12.104162 12.253977 12.202727 6.599382 6.060815 4.472306 3.683859 1.804855 0.000000 6.994057 9.970555 8.709367 2.133986 7.656066 8.468349 9.129180 8.777466 9.193848 6.571494 5.195705 10.700004 5.135598 4.228843 4.106247 2.883363 2.783498 1.106386 10.183189 8.740090 9.169354 11.085470 11.064124 11.222285 6.145348 4.767374 4.525462 2.387981 1.812076 1.804860 0.000000 C13H13NO4 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 0 234.14339999999987 AuxInfo=1/0/N:12,7,18,13,14,15,16,9,11,17,10,8,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1/rA:31OO1O1ON2CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s5s6;s3s6;s1s5;s10;s9;s11;s11;s13;s14;s4s15s16;s4;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1301030 0.1832047 0.1708691 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= 7798 LenP2D= 25557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.34D-04 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -857.369781860736 -857.467453540884 -0.097671680147 -857.574133739530 -0.106680198646 -856.835387530147 0.738746209382 -857.675660398069 -0.840272867922 -857.694931874960 -0.019271476891 -857.736261070050 -0.041329195090 -857.738675699679 -0.002414629629 -857.738815768794 -0.000140069115 -857.738826756337 -0.000010987543 -857.738920054987 -0.000093298650 -857.738917577800 0.000002477187 -857.738920604299 -0.000003026499 -857.738920583426 0.000000020873 -857.738920630588 -0.000000047162 -857.738920634545 -0.000000003957 -857.738920634705 -0.000000000161 -857.738920634736 -0.000000000031 -857.738920634751 -0.000000000014 -857.738920635 19 8.537766919217e+02 -4.507529889498e+03 1.543807759825e+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=231747272. 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= 9.09D+02 2.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 3.06D+02 3.14D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 1.17D+00 1.09D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 6.26D-04 3.25D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 1.18D-07 3.03D-05. 12 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 1.06D-11 2.00D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.40D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.490 16.499 146.258 5.087 -7.901 98.463 566.240 75.754 329.978 16.369 -26.072 165.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.100S 2018-03-15T09:59:26.000+01:00 -18.82657 -18.81877 -18.77220 -18.76578 -14.01141 -10.02306 -10.01645 -10.00866 -9.99502 -9.99333 -9.96960 -9.93900 -9.93427 -9.93005 -9.92968 -9.92407 -9.91749 -9.90640 -1.02837 -0.99510 -0.96773 -0.96536 -0.85517 -0.80325 -0.75241 -0.71877 -0.70376 -0.68002 -0.66509 -0.62574 -0.59008 -0.57623 -0.54503 -0.53496 -0.50542 -0.50208 -0.46954 -0.44697 -0.44506 -0.43379 -0.42724 -0.41834 -0.40323 -0.39862 -0.39343 -0.38835 -0.38413 -0.38220 -0.37515 -0.36710 -0.35968 -0.35382 -0.34957 -0.34438 -0.33649 -0.33451 -0.32390 -0.30050 -0.29662 -0.25558 -0.25047 -0.24716 -0.22466 -0.21830 -0.21202 -0.11292 -0.08071 -0.05808 -0.03633 0.01173 0.02397 0.03836 0.07381 0.07650 0.08369 0.09582 0.09596 0.10965 0.12559 0.12974 0.13494 0.13576 0.13755 0.14272 0.14717 0.14797 0.15200 0.16399 0.17077 0.17529 0.18213 0.19348 0.19640 0.20066 0.20954 0.21399 0.23290 0.24153 0.24610 0.25772 0.26460 0.26586 0.27662 0.28103 0.28739 0.29144 0.30719 0.31777 0.32377 0.32860 0.34021 0.34252 0.35018 0.35411 0.35909 0.36055 0.37704 0.37955 0.38253 0.39670 0.40135 0.40148 0.40530 0.41434 0.41749 0.43634 0.44311 0.45575 0.48091 0.48412 0.49333 0.49556 0.50749 0.51956 0.54179 0.55595 0.56640 0.58864 0.60648 0.61789 0.64151 0.64315 0.65021 0.67090 0.69220 0.70845 0.71668 0.74233 0.76298 0.77635 0.80434 0.80838 0.83514 0.83728 0.84900 0.87383 0.89347 0.90386 0.91668 0.91977 0.95140 0.95763 0.97565 1.00684 1.02697 1.02979 1.04164 1.04722 1.06476 1.07107 1.09238 1.10367 1.11149 1.12471 1.13658 1.15721 1.19937 1.22249 1.24674 1.27454 1.28439 1.38151 1.43277 1.45883 1.65728 1.72293 1.75982 1.81080 22.25923 22.40955 22.46630 22.49320 22.51314 22.54918 22.55615 22.56564 22.61247 22.61513 22.67634 22.70369 22.76267 31.53468 41.51603 41.53101 41.54734 41.54943 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.257100 -0.184152 -0.171939 -0.250972 -0.076581 0.113448 -0.725973 -0.026217 0.190795 0.123421 0.295204 -0.779477 -0.330243 -0.331965 -0.340624 -0.342418 0.333984 -0.536912 0.252522 0.244896 0.238132 0.288351 0.243167 0.255447 0.284776 0.270782 0.261147 0.248320 0.229677 0.252668 0.227835 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 O N C C C C C C C C C C C C C -0.257100 -0.184152 -0.171939 -0.250972 -0.076581 0.113448 0.009577 -0.026217 0.190795 0.123421 0.295204 0.007488 -0.045467 -0.061183 -0.079477 -0.094097 0.333984 0.173269 0.00000 -1.44156785e+00 -1.46835891e+00 1.24232241e+00 3.07490217e+02 1.64988871e+01 1.46258168e+02 5.08694889e+00 -7.90122836e+00 9.84632452e+01 -0.0005 -0.0001 0.0007 2.7841 7.3100 9.7673 37.1660 43.8161 65.0526 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 37.1377 43.8050 65.0436 76.3832 90.5551 117.6955 151.0162 173.6132 183.1762 201.4236 217.8557 224.9821 231.3124 233.4662 273.8690 309.7341 357.9281 374.7637 387.0244 416.2466 465.7924 495.6851 513.0622 542.7009 579.7880 588.2793 623.1952 633.7017 664.4911 695.4045 721.2289 754.3103 766.9862 814.1264 823.8797 855.3325 875.1601 877.7050 955.6122 972.3345 974.1085 983.7114 993.5751 1005.9167 1022.2314 1089.1461 1099.8823 1105.7121 1111.4406 1123.0523 1150.7346 1156.3842 1181.1054 1203.1467 1243.8778 1282.4497 1303.5758 1376.8158 1382.2022 1388.2920 1434.0018 1439.9480 1443.3845 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