Gaussian 09 GINC-KIMIK2156 CBGUSER 000005195 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28407.inp" -scrdir="/scratch/" chk=000005195.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005195 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 2 6 7 3 4 15 5 16 17 18 19 20 8 9 13 21 22 23 24 25 10 26 11 27 12 28 12 29 30 14 31 1.4659 1.4613 1.4612 1.5395 1.5288 1.0981 1.51 1.0982 1.0996 1.0929 1.0941 1.0971 1.3858 1.3858 1.4661 1.0951 1.0947 1.0969 1.0965 1.0957 1.3949 1.0862 1.395 1.0862 1.3947 1.0861 1.3949 1.0861 1.0861 1.2007 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 16 2 2 2 18 18 19 3 3 8 1 1 1 13 13 21 1 1 1 23 23 24 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 6 7 7 3 4 15 4 15 15 5 16 17 16 17 17 18 19 20 19 20 20 8 9 9 13 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 12 28 28 12 29 29 11 30 30 110.3362 110.3332 110.589 109.5201 108.3343 108.6267 112.5271 108.7017 109.0589 113.6018 111.6732 110.2172 107.9885 107.3209 105.6381 114.6788 113.9817 108.674 109.1046 104.2881 105.2352 119.3343 119.3488 121.317 110.9323 113.5208 111.9466 106.7877 105.7783 107.4338 111.4855 110.0125 114.4241 104.9009 108.5295 106.9631 119.3452 121.2925 119.3619 119.3344 121.2198 119.4456 119.9962 120.0035 120.0003 119.9962 120.0072 119.9966 120.011 119.9998 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 6 13 6 13 13 14 13 14 14 31 14 31 24 24 24 24 -1 -1 -2 -2 180.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9626 179.8742 179.9956 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 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 15 15 15 2 2 16 16 17 17 3 3 9 9 3 3 8 8 5 5 26 26 5 5 27 27 8 8 28 28 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 4 15 3 4 15 13 21 22 13 21 22 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 26 10 26 11 27 11 27 12 28 12 28 12 29 12 29 11 30 11 30 10 30 10 30 -60.5742 62.4984 -179.161 176.9255 -60.0019 58.3388 177.6463 -62.1059 59.7415 -60.0036 60.2442 -177.9084 -44.3298 -160.2726 79.3014 -166.6816 77.3756 -43.0504 -158.3227 79.2456 -37.8491 81.1232 -41.3085 -158.4033 -39.7824 -162.2141 80.6911 55.6751 -71.0968 171.9065 176.9089 50.137 -66.8597 -62.3905 170.8376 53.8409 -89.9772 89.9952 34.4673 -145.5604 147.9292 -32.0985 179.9908 -0.2212 0.019 179.807 -179.9885 -0.1589 -0.0167 179.8129 -0.014 179.9558 -179.8062 0.1637 0.0094 179.9558 -179.8232 0.1232 0.0072 -179.9873 -179.9627 0.0428 -0.0049 179.9896 -179.9512 0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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= 7021 NPrTT= 35325 LenC2= 6462 LenP2D= 21755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00260 0.00403 0.00415 0.00887 0.00920 0.01595 0.02155 0.02157 0.02158 0.02160 0.02182 0.02210 0.02217 0.02244 0.02340 0.02444 0.03403 0.04070 0.04402 0.05105 0.05217 0.05557 0.05616 0.06194 0.06791 0.07043 0.07469 0.07584 0.07764 0.08592 0.09078 0.12903 0.15056 0.15955 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16014 0.16029 0.16057 0.16152 0.16336 0.18339 0.18845 0.19688 0.21203 0.22000 0.22003 0.22656 0.22913 0.23539 0.25125 0.28292 0.30125 0.31833 0.33592 0.33828 0.33925 0.33949 0.34029 0.34057 0.34138 0.34215 0.34363 0.34377 0.34683 0.35205 0.35262 0.35266 0.35268 0.35275 0.36049 0.36901 0.37147 0.37931 0.39269 0.42335 0.43006 0.46424 0.46612 0.47050 0.47724 1.02723 RFO step: Lambda=-1.29318046D-07. 1 2 3 0.00199957 0.00000164 0.00000000 0.00000098 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.82797 2.80661 2.79185 2.94934 2.93510 2.09506 2.87656 2.09266 2.09068 2.08880 2.09053 2.08676 2.68041 2.68430 2.79273 2.11742 2.08938 2.08682 2.08594 2.11410 2.67239 2.07367 2.66869 2.07431 2.67141 2.07134 2.67396 2.07140 2.07083 2.32973 2.03066 1.99714 1.98729 1.96157 1.92718 2.00371 1.82903 1.95124 1.85809 1.88409 1.97180 1.91755 1.85818 1.90865 1.92853 1.87640 1.94377 1.94258 1.92461 1.88850 1.88356 1.87849 2.12081 2.09836 2.06395 1.97055 1.96373 1.89418 1.87888 1.89058 1.86165 1.90835 1.90542 1.99094 1.88638 1.88914 1.88085 2.11200 2.08179 2.08938 2.11179 2.08180 2.08953 2.09654 2.09216 2.09447 2.09694 2.09265 2.09357 2.08513 2.09916 2.09888 3.16419 3.13885 3.11381 3.15687 -1.22858 0.99645 3.06020 2.76515 -1.29301 0.77074 2.85721 -1.29486 0.76105 -1.12411 1.00701 3.06291 -0.91985 -2.98027 1.19794 3.05657 0.99615 -1.10883 -2.84111 1.30558 -0.72125 1.18843 -0.94806 -2.97489 -0.86519 -3.00168 1.25468 0.95398 -1.15505 3.04462 -3.11645 1.05771 -1.02581 -1.07849 3.09567 1.01215 -1.83496 1.29377 0.30650 -2.84795 2.36860 -0.78586 3.12498 -0.02106 -0.00399 3.13314 -3.12509 0.02896 0.00406 -3.12508 0.00089 3.13870 -3.13623 0.00158 -0.00102 -3.13549 3.12806 -0.00641 0.00224 3.13803 -3.13557 0.00022 -0.00218 -3.13797 3.13229 -0.00350 -0.00005 0.00006 0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00005 0.00010 -0.00004 0.00002 0.00000 0.00011 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00012 -0.00006 0.00001 0.00005 0.00011 -0.00003 -0.00012 -0.00002 0.00000 0.00008 -0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00006 -0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00045 0.00013 0.00061 0.00120 0.00119 0.00110 0.00131 0.00130 0.00121 0.00057 0.00055 0.00060 0.00043 0.00041 0.00047 0.00119 0.00111 0.00112 0.00132 0.00125 0.00126 0.00033 0.00032 0.00026 0.00031 0.00031 0.00025 0.00032 0.00031 0.00025 -0.00007 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 0.00002 0.00000 -0.00001 -0.00052 -0.00039 -0.00047 -0.00034 -0.00059 -0.00046 0.00013 0.00018 0.00000 0.00005 -0.00017 -0.00013 -0.00004 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 -0.00014 0.00013 0.00009 0.00000 0.00007 0.00002 -0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00007 -0.00002 0.00010 -0.00009 0.00003 0.00001 -0.00005 -0.00007 0.00005 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00021 0.00025 -0.00018 -0.00012 0.00005 0.00034 -0.00040 -0.00003 0.00021 -0.00032 0.00010 -0.00008 -0.00010 0.00030 0.00013 -0.00009 -0.00025 0.00021 -0.00008 0.00019 0.00003 -0.00001 0.00007 -0.00007 0.00015 -0.00006 -0.00009 0.00003 -0.00001 -0.00001 -0.00010 -0.00009 0.00006 0.00026 -0.00001 -0.00010 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00014 -0.00035 -0.00018 -0.00102 0.00051 -0.00009 0.00042 0.00074 0.00013 0.00064 0.00040 0.00049 0.00038 0.00038 0.00048 0.00037 0.00053 0.00032 0.00049 0.00077 0.00056 0.00072 -0.00107 -0.00079 -0.00095 -0.00072 -0.00045 -0.00061 -0.00075 -0.00047 -0.00063 0.00185 0.00218 0.00217 0.00138 0.00171 0.00170 0.00126 0.00159 0.00157 -0.00204 -0.00203 -0.00221 -0.00220 -0.00193 -0.00192 0.00003 0.00015 0.00003 0.00015 -0.00001 0.00007 -0.00001 0.00008 -0.00001 -0.00003 -0.00014 -0.00015 -0.00002 0.00003 -0.00011 -0.00006 -0.00002 0.00002 0.00000 0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00018 0.00018 -0.00004 0.00009 0.00002 0.00004 -0.00004 -0.00001 -0.00006 -0.00001 -0.00009 -0.00004 0.00009 -0.00012 0.00003 -0.00001 -0.00007 -0.00009 0.00003 0.00002 0.00000 -0.00007 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00026 0.00019 -0.00017 -0.00014 0.00009 0.00029 -0.00041 0.00009 0.00015 -0.00031 0.00015 0.00003 -0.00012 0.00018 0.00011 -0.00009 -0.00017 0.00017 -0.00010 0.00019 0.00001 0.00002 0.00006 -0.00007 0.00016 -0.00004 -0.00014 -0.00001 -0.00002 0.00005 -0.00009 -0.00004 0.00002 0.00029 -0.00005 -0.00012 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00024 -0.00080 -0.00005 -0.00040 0.00171 0.00110 0.00152 0.00204 0.00143 0.00185 0.00096 0.00104 0.00098 0.00081 0.00089 0.00083 0.00172 0.00144 0.00161 0.00209 0.00181 0.00198 -0.00074 -0.00047 -0.00069 -0.00041 -0.00014 -0.00036 -0.00043 -0.00016 -0.00038 0.00178 0.00209 0.00207 0.00130 0.00161 0.00159 0.00127 0.00158 0.00156 -0.00256 -0.00242 -0.00268 -0.00254 -0.00251 -0.00238 0.00017 0.00034 0.00003 0.00020 -0.00018 -0.00006 -0.00005 0.00008 0.00001 0.00003 -0.00017 -0.00014 0.00003 0.00005 -0.00010 -0.00007 -0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00004 -0.00001 -0.00006 2.82797 2.80679 2.79204 2.94929 2.93520 2.09507 2.87660 2.09262 2.09066 2.08874 2.09051 2.08667 2.68037 2.68439 2.79262 2.11745 2.08937 2.08676 2.08585 2.11413 2.67241 2.07368 2.66862 2.07433 2.67136 2.07133 2.67400 2.07139 2.07081 2.32972 2.03065 1.99688 1.98747 1.96139 1.92703 2.00380 1.82932 1.95084 1.85818 1.88424 1.97149 1.91769 1.85820 1.90852 1.92870 1.87651 1.94368 1.94241 1.92478 1.88839 1.88374 1.87850 2.12082 2.09842 2.06388 1.97071 1.96369 1.89404 1.87887 1.89056 1.86169 1.90827 1.90539 1.99097 1.88667 1.88910 1.88073 2.11204 2.08178 2.08936 2.11182 2.08174 2.08955 2.09657 2.09213 2.09448 2.09696 2.09264 2.09356 2.08509 2.09919 2.09889 3.16443 3.13805 3.11376 3.15647 -1.22686 0.99755 3.06172 2.76719 -1.29158 0.77259 2.85817 -1.29382 0.76203 -1.12330 1.00790 3.06375 -0.91813 -2.97883 1.19955 3.05866 0.99796 -1.10685 -2.84186 1.30511 -0.72194 1.18802 -0.94821 -2.97525 -0.86562 -3.00184 1.25430 0.95576 -1.15296 3.04669 -3.11515 1.05932 -1.02422 -1.07721 3.09725 1.01371 -1.83752 1.29135 0.30382 -2.85050 2.36608 -0.78823 3.12515 -0.02073 -0.00396 3.13335 -3.12527 0.02891 0.00401 -3.12500 0.00090 3.13873 -3.13639 0.00144 -0.00099 -3.13543 3.12797 -0.00648 0.00221 3.13805 -3.13562 0.00022 -0.00217 -3.13801 3.13228 -0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000019 0.007564 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.167336e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 2 6 7 3 4 15 5 16 17 18 19 20 8 9 13 21 22 23 24 25 10 26 11 27 12 28 12 29 30 14 31 1.4965 1.4852 1.4774 1.5607 1.5532 1.1087 1.5222 1.1074 1.1063 1.1053 1.1063 1.1043 1.4184 1.4205 1.4779 1.1205 1.1057 1.1043 1.1038 1.1187 1.4142 1.0973 1.4122 1.0977 1.4136 1.0961 1.415 1.0961 1.0958 1.2328 1.0746 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 16 2 2 2 18 18 19 3 3 8 1 1 1 13 13 21 1 1 1 23 23 24 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 6 7 7 3 4 15 4 15 15 5 16 17 16 17 17 18 19 20 19 20 20 8 9 9 13 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 12 28 28 12 29 29 11 30 30 114.4277 113.8631 112.3894 110.4192 114.8041 104.7958 111.7981 106.4607 107.9503 112.9756 109.8672 106.4657 109.3573 110.4965 107.5096 111.3698 111.3018 110.2719 108.203 107.92 107.6295 121.5133 120.2272 118.2556 112.9039 112.5134 108.5283 107.6519 108.3224 106.6645 109.3406 109.1728 114.0727 108.0815 108.2399 107.765 121.0088 119.278 119.7126 120.9967 119.2783 119.7211 120.1232 119.872 120.0045 120.1458 119.9002 119.9527 119.4693 120.273 120.2569 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 6 13 6 13 14 13 14 31 14 24 24 24 -1 -1 -2 181.2947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 179.8428 178.4083 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 6 6 6 7 7 7 2 2 2 7 7 7 2 2 2 6 6 6 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 15 15 15 2 2 16 16 17 17 3 3 9 9 3 3 8 8 5 5 26 26 5 5 27 27 8 8 28 28 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 4 15 3 4 15 13 21 22 13 21 22 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 26 10 26 11 27 11 27 12 28 12 28 12 29 12 29 11 30 11 30 10 30 10 -70.3922 57.0927 175.3366 158.4313 -74.0838 44.1601 163.7059 -74.1898 43.605 -64.407 57.6973 175.4921 -52.7036 -170.7567 68.6368 175.1285 57.0754 -63.5311 -162.7839 74.8041 -41.3244 68.0919 -54.3201 -170.4486 -49.5716 -171.9836 71.8878 54.6588 -66.1794 174.4436 -178.5593 60.6024 -58.7745 -61.7928 177.369 57.9921 -105.1355 74.1276 17.5611 -163.1758 135.7105 -45.0263 179.0484 -1.2068 -0.2288 179.516 -179.0544 1.6594 0.2325 -179.0537 0.0509 179.8343 -179.6927 0.0907 -0.0583 -179.6501 179.2248 -0.367 0.1283 179.7958 -179.6548 0.0128 -0.1246 -179.7922 179.467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465938 0.000000 2.455069 1.539538 0.000000 2.428223 1.528832 2.551667 0.000000 3.783462 2.551835 1.510015 3.279919 0.000000 1.461287 2.402759 2.867141 2.858766 4.356037 0.000000 1.461219 2.402660 3.760877 2.831981 4.916882 2.402561 0.000000 4.713619 3.364278 2.500206 3.498532 1.385828 5.092847 5.748602 0.000000 4.444664 3.364608 2.500365 4.357127 1.385798 5.251376 5.496948 2.416067 0.000000 5.984954 4.592402 3.782036 4.701881 2.400163 6.466654 6.946847 1.394855 2.789889 0.000000 5.775547 4.592651 3.782151 5.371432 2.400095 6.592270 6.740114 2.789698 1.394960 2.415985 0.000000 6.433278 5.096613 4.281271 5.514683 2.771256 7.111663 7.378870 2.415739 2.416071 1.394652 1.394933 0.000000 2.411550 3.707890 4.187887 4.204822 5.692578 1.466090 2.849196 6.518993 6.448003 7.885237 7.826709 8.458987 0.000000 3.470917 4.847415 5.327256 5.355003 6.827823 2.666768 3.642023 7.698388 7.501321 9.058720 8.891924 9.589485 1.200686 0.000000 2.093607 1.098126 2.158753 2.153981 2.648693 3.348894 2.620375 3.553376 3.068022 4.555028 4.187427 4.816726 4.499865 5.556675 0.000000 2.890187 2.196568 1.098165 2.697354 2.123754 2.740116 4.218155 2.619353 3.320206 3.982419 4.474648 4.736961 4.083483 5.232540 3.069541 0.000000 2.554861 2.179323 1.099631 3.470626 2.116140 2.954973 3.952880 3.323085 2.597315 4.473217 3.963983 4.726913 4.010308 5.031527 2.638155 1.751052 0.000000 2.710786 2.219693 3.529782 1.092902 4.260731 3.233115 2.509382 4.490697 5.210631 5.600991 6.193158 6.361053 4.352188 5.395058 2.569283 3.738039 4.343012 0.000000 2.821674 2.212261 2.787478 1.094099 3.650350 2.665715 3.382619 3.680076 4.898239 4.961769 5.921887 5.948073 4.011543 5.162207 3.092569 2.480509 3.695989 1.781629 0.000000 3.370735 2.148285 2.835753 1.097131 3.029228 3.884045 3.772157 2.909774 4.098140 3.931882 4.877208 4.808101 5.271800 6.434889 2.428234 3.026491 3.878169 1.729155 1.741156 0.000000 2.147565 2.720983 3.313651 2.544121 4.691736 1.095149 2.708268 5.158461 5.764355 6.538037 7.025979 7.356668 2.067908 3.160811 3.723270 2.975979 3.696686 2.803000 2.052838 3.573023 0.000000 2.128277 2.679125 2.502029 3.279904 3.978440 1.094732 3.370911 4.706699 4.899050 6.077639 6.227835 6.726967 2.054433 3.145136 3.677555 2.129270 2.442729 3.926004 2.939373 4.148656 1.765270 0.000000 2.124247 2.559710 4.009824 3.025431 4.896135 3.358543 1.096889 5.737693 5.292529 6.793991 6.422488 7.093646 3.907478 4.665943 2.304615 4.668880 4.249621 2.596389 3.844740 3.730799 3.652640 4.221236 0.000000 2.105751 3.334722 4.533272 3.901335 5.758964 2.800164 1.096521 6.697416 6.221846 7.902820 7.504085 8.257126 2.670186 3.126778 3.508710 4.980193 4.500338 3.569594 4.353746 4.862269 3.264703 3.763809 1.738994 0.000000 2.158683 2.872267 4.263203 2.703239 5.411661 2.601549 1.095746 6.027240 6.174637 7.248208 7.371253 7.844592 3.041256 3.807813 3.245666 4.516317 4.643855 2.091253 3.076219 3.671423 2.451004 3.655442 1.779816 1.761850 0.000000 4.712549 3.435865 2.717642 3.170494 2.159640 4.841838 5.707341 1.086195 3.404613 2.147372 3.875841 3.395719 6.289291 7.479683 3.873970 2.449439 3.675410 4.169026 3.072124 2.599595 4.697892 4.470980 5.832878 6.691016 5.802017 0.000000 4.217506 3.432695 2.716632 4.695388 2.158829 5.133063 5.242228 3.404105 1.086161 3.876010 2.148335 3.396605 6.155683 7.112063 3.040445 3.663718 2.417686 5.457957 5.295910 4.644988 5.817921 4.824802 5.021227 5.810762 6.067867 4.308609 0.000000 6.803336 5.394920 4.652793 5.247469 3.386115 7.181387 7.713356 2.154168 3.876015 1.086126 3.400232 2.153951 8.625973 9.813839 5.419742 4.685261 5.420576 6.101450 5.392098 4.376358 7.117763 6.795857 7.578734 8.712702 7.896852 2.470573 4.962133 0.000000 6.473229 5.395010 4.653035 6.287048 3.386066 7.381742 7.379509 3.875791 2.154273 3.400132 1.086093 2.154137 8.530697 9.538748 4.863394 5.418310 4.662971 7.045713 6.903432 5.827347 7.901473 7.033769 6.978255 8.060953 8.096454 4.961929 2.472084 4.297048 0.000000 7.495783 6.147613 5.367402 6.504170 3.857388 8.194544 8.396495 3.400034 3.400277 2.153951 2.154090 1.086131 9.543980 10.673204 5.808044 5.801329 5.790963 7.307257 6.943577 5.724648 8.419884 7.808586 8.052015 9.278581 8.852517 4.290967 4.291975 2.480783 2.480812 0.000000 4.470538 5.878405 6.356761 6.390609 7.851051 3.731728 4.498719 8.749348 8.468417 10.104927 9.862762 10.605099 2.265648 1.064962 6.535528 6.268039 5.993281 6.366534 6.198675 7.476339 4.179977 4.163667 5.472373 3.812293 4.643890 8.537997 8.015467 10.869831 10.466853 11.686693 0.000000 1.8709048 0.2887152 0.2824657 -9.89974 -9.89956 -9.89951 -9.89800 -9.89624 -9.89606 -9.89104 -9.88981 -9.87763 -0.86159 -0.78765 -0.72451 -0.69986 -0.67861 -0.67021 -0.64416 -0.62015 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15940 0.83079 0.83691 0.75343 0.90589 1.20231 0.91404 0.04951 0.37019 0.01504 1.17437 0.81404 0.73719 0.53673 0.81102 0.86074 0.92418 0.00078 0.02751 0.18957 1.17421 0.81407 0.72173 0.70276 0.87672 0.92093 0.90189 0.11611 0.20031 0.17106 1.17417 0.81431 0.72208 0.69482 0.93188 0.88795 0.92006 0.26320 0.15276 0.23378 1.17435 0.81386 0.75713 0.36456 0.91153 0.86661 0.83127 -0.16276 -0.06893 0.02163 1.17420 0.81413 0.73522 0.65882 0.87159 0.95824 0.86912 0.10179 0.19902 0.09320 1.17422 0.81430 0.73375 0.69492 0.92281 0.91049 0.87508 0.21124 0.20208 0.15085 1.17434 0.81399 0.75235 0.52484 0.92899 0.87185 0.84207 0.07936 0.20421 0.23621 1.17434 0.81400 0.75197 0.53196 0.92961 0.87580 0.83672 0.10187 0.21105 0.20875 1.17438 0.81409 0.75575 0.50766 0.92882 0.86819 0.82766 0.03696 0.16373 0.16827 1.17438 0.81410 0.75613 0.50560 0.92655 0.86655 0.83050 0.01635 0.14752 0.19857 1.17437 0.81414 0.75473 0.51617 0.94123 0.85903 0.82764 0.14994 0.07442 0.13602 1.17455 0.81376 0.76261 0.22906 0.93891 0.81582 0.80154 -0.04570 0.11816 0.16445 1.17448 0.81403 0.73646 0.54168 0.96342 0.83816 0.78939 0.17567 0.23755 0.24370 0.52213 0.21169 0.51897 0.26801 0.51363 0.25345 0.51650 0.23218 0.51692 0.26494 0.51445 0.23251 0.51691 0.26740 0.51627 0.22250 0.51661 0.25451 0.51521 0.22338 0.51859 0.28239 0.52146 0.23401 0.52049 0.22919 0.52129 0.24903 0.52109 0.24889 0.52060 0.24693 0.50452 0.21922 0.5854 1.3472 -0.0275 1.4692 -81.3679 -83.9398 -83.6120 -1.0160 0.5274 -2.4864 1.6053 -0.9666 -0.6387 -1.0160 0.5274 -2.4864 17.3559 -14.2127 0.1674 7.4756 -12.7673 8.2977 3.4466 -1.0867 -0.2411 -15.8337 -3966.8596 -557.2323 -430.7218 176.2369 29.4336 8.2426 -9.2395 0.0965 -2.2937 -824.0630 -861.0809 -156.8922 -36.2341 10.9500 -2.5084 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 0 170.14579999999995 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496499 0.000000 2.510995 1.560722 0.000000 2.569459 1.553190 2.578481 0.000000 3.853857 2.570537 1.522209 3.161891 0.000000 1.485192 2.506708 3.112969 3.061866 4.583522 0.000000 1.477385 2.492195 3.821402 3.210570 4.971045 2.461708 0.000000 4.899527 3.561936 2.566350 3.608442 1.418414 5.365594 6.052261 0.000000 4.478545 3.272478 2.551849 4.046489 1.420469 5.503497 5.346008 2.436653 0.000000 6.172112 4.766175 3.867491 4.719096 2.465464 6.744951 7.218333 1.414170 2.819686 0.000000 5.840912 4.551731 3.856286 5.061444 2.465401 6.853712 6.634049 2.819498 1.412209 2.443104 0.000000 6.574294 5.175605 4.376409 5.349772 2.854358 7.394005 7.474369 2.450481 2.450231 1.413649 1.414998 0.000000 2.469470 3.801145 4.286513 4.508910 5.803706 1.477850 2.998869 6.670928 6.613906 8.057444 8.008367 8.650962 0.000000 3.577286 4.972383 5.394110 5.730433 6.912536 2.710276 3.862817 7.814346 7.656009 9.199529 9.063227 9.761344 1.232841 0.000000 2.077501 1.108656 2.155357 2.168618 2.694087 3.405466 2.558919 3.849729 2.888126 4.833729 4.105607 4.942538 4.538896 5.626833 0.000000 2.886757 2.199289 1.107387 2.780584 2.158909 2.932367 4.313531 2.658041 3.440277 4.063477 4.613156 4.866261 4.110809 5.216924 3.078315 0.000000 2.569138 2.153755 1.106338 3.497254 2.172663 3.235574 3.857177 3.370153 2.769734 4.564599 4.138327 4.876195 4.089779 5.048045 2.518736 1.785356 0.000000 2.821897 2.210283 3.545525 1.105345 4.144165 3.358857 2.930302 4.636390 4.838468 5.644784 5.811012 6.168637 4.680514 5.842244 2.534719 3.813033 4.340284 0.000000 2.906544 2.210116 2.849614 1.106260 3.582852 2.833794 3.735495 3.766799 4.715654 4.974326 5.726982 5.840255 4.287075 5.504115 3.101863 2.600238 3.789363 1.791526 0.000000 3.505928 2.195519 2.818436 1.104265 2.825827 4.094407 4.136457 3.002384 3.632291 3.897480 4.401265 4.517511 5.552686 6.779167 2.492812 3.095676 3.843788 1.786704 1.784142 0.000000 2.176165 2.928481 3.760733 2.903308 5.103023 1.120490 2.749827 5.699156 6.100258 7.050168 7.377361 7.795108 2.108031 3.220131 3.841217 3.482346 4.127804 2.972079 2.477017 3.976270 0.000000 2.114684 2.629810 2.667173 3.168069 4.119402 1.105650 3.402465 4.746914 5.207122 6.158425 6.518999 6.927602 2.105668 3.229896 3.660701 2.155178 2.839420 3.771700 2.731240 4.045937 1.785636 0.000000 2.117258 2.688088 3.982911 3.543233 4.892911 3.409594 1.104300 6.080143 4.971992 7.108340 6.182954 7.156828 3.958934 4.755857 2.274749 4.709341 3.947230 3.255788 4.308628 4.260006 3.779992 4.220112 0.000000 2.114774 3.428744 4.574080 4.217848 5.837986 2.683909 1.103831 6.957348 6.201708 8.167932 7.531204 8.423482 2.625953 3.181559 3.548172 4.977884 4.413085 3.943036 4.594870 5.191695 3.048855 3.707421 1.787338 0.000000 2.186909 2.888774 4.374396 3.036487 5.432012 2.815286 1.118733 6.343321 5.899457 7.478701 7.103495 7.817472 3.481355 4.363203 3.023455 4.754502 4.643213 2.412110 3.509198 3.975758 2.637564 3.789806 1.801223 1.795431 0.000000 4.942290 3.729147 2.771820 3.531148 2.176797 5.105574 6.175316 1.097340 3.432304 2.177695 3.916819 3.442344 6.420338 7.564789 4.286816 2.418348 3.664928 4.592123 3.360480 3.053952 5.320077 4.370530 6.391782 7.039344 6.375497 0.000000 4.172027 3.224820 2.747209 4.298358 2.178924 5.361193 4.880924 3.432253 1.097679 3.917295 2.176304 3.442633 6.314017 7.269790 2.618818 3.786385 2.617146 4.954444 5.065404 4.099815 6.062385 5.220716 4.366955 5.644704 5.568712 4.340392 0.000000 7.025652 5.626004 4.743356 5.369883 3.454399 7.459069 8.093978 2.178393 3.915768 1.096104 3.438271 2.179349 8.796081 9.947190 5.786874 4.751308 5.495941 6.279340 5.475218 4.500294 7.667792 6.808475 8.052251 9.052654 8.271160 2.503999 5.013362 0.000000 6.504127 5.302453 4.727997 5.900595 3.454917 7.634883 7.151509 3.915602 2.176958 3.437727 1.096135 2.180033 8.717313 9.723271 4.682721 5.573801 4.859087 6.545972 6.658148 5.264272 8.198873 7.382670 6.556454 8.012432 7.662584 5.012915 2.502837 4.346260 0.000000 7.645176 6.234658 5.472235 6.333496 3.950190 8.481125 8.495254 3.444847 3.444153 2.182005 2.183049 1.095835 9.745312 10.855830 5.946362 5.942207 5.951286 7.100483 6.827696 5.433367 8.856319 8.014471 8.126256 9.457898 8.808815 4.348484 4.348213 2.514209 2.514453 0.000000 4.592443 6.010714 6.392710 6.798594 7.904424 3.784816 4.748932 8.827242 8.599578 10.208494 10.009917 10.746035 2.307373 1.074578 6.612953 6.216990 5.959801 6.876322 6.571202 7.849416 4.247674 4.258386 5.578037 3.924200 5.249529 8.580179 8.156720 10.962027 10.632390 11.838517 0.000000 1.7586860 0.2766624 0.2723136 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= 171 171 171 171 171 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6438 LenP2D= 21565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.167747741290 -559.271742177490 -0.103994436200 -559.432981909764 -0.161239732274 -559.433117670923 -0.000135761160 -559.436440783348 -0.003323112425 -559.436709337150 -0.000268553802 -559.436743183141 -0.000033845991 -559.436747302471 -0.000004119330 -559.436530840412 0.000216462059 -559.436531480895 -0.000000640483 -559.436531412295 0.000000068601 -559.436531508526 -0.000000096231 -559.436531512916 -0.000000004390 -559.436531513301 -0.000000000385 -559.436531513456 -0.000000000155 -559.436531513461 -0.000000000005 -559.436531513 16 5.573743239402e+02 -2.970030290207e+03 1.017554319228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30305051e-01 5.30037962e-01 -1.08350453e-02 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 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 1 1 1 1 -0.001571320 -0.008790017 0.008361489 -0.000715685 0.004599174 -0.010792435 0.008665687 -0.006288439 -0.003476007 0.030321955 0.017796594 -0.000810409 -0.034346441 0.000763201 -0.005660658 -0.020357637 -0.017386343 -0.004476874 -0.013560653 -0.010991410 0.016755189 0.010669926 0.011574414 -0.007329944 0.008257057 -0.010073716 0.011003182 0.006933621 0.009781906 -0.006064085 0.005620359 -0.008198309 0.008478439 0.013815611 0.000840287 0.001876842 0.049348798 0.020497470 -0.002640242 -0.054246092 -0.021991935 0.001022819 0.000996577 -0.002718651 0.004756517 -0.003522175 0.004718449 -0.003943152 -0.006726832 -0.002810018 0.005016107 -0.006165530 -0.000300407 0.003911582 -0.004032981 -0.001039536 -0.005422865 0.007296711 0.003467464 -0.000960016 -0.000014951 0.013273063 -0.004206094 0.007651991 -0.002069546 -0.001462072 0.006740220 0.000871031 0.001465677 -0.005713697 -0.003009220 -0.001524236 -0.003254688 0.010960499 -0.003299590 -0.004869353 0.002935751 -0.004039516 -0.005513509 -0.004247551 0.001759923 0.004061493 0.004648057 -0.003213276 0.003540298 -0.004459813 0.003946045 0.006735109 0.000239582 0.000742632 -0.006043869 -0.002592031 0.000225027 0.054246092 0.011694460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -559.457753800657 -559.457791822171 -0.000038021514 -559.457989525483 -0.000197703312 -559.457988225583 0.000001299900 -559.457990212056 -0.000001986474 -559.457990230200 -0.000000018144 -559.457990273225 -0.000000043025 -559.457990274140 -0.000000000915 -559.457990274453 -0.000000000313 -559.457990274487 -0.000000000033 -559.457990274488 -0.000000000001 -559.457990274 11 5.563415594330e+02 -2.935344643404e+03 1.000860893398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -13.991084 -9.945684 -9.932133 -9.913519 -9.911640 -9.907546 -9.905193 -9.905158 -9.904019 -9.902638 -9.902135 -9.899974 -9.895631 -9.882664 -0.841179 -0.775812 -0.719215 -0.694130 -0.671816 -0.666314 -0.638515 -0.614847 -0.584927 -0.544477 -0.528923 -0.508452 -0.474245 -0.458388 -0.438519 -0.421274 -0.415403 -0.408716 -0.401291 -0.377691 -0.376646 -0.370980 -0.363313 -0.351053 -0.345442 -0.332091 -0.324242 -0.319064 -0.304008 -0.297831 -0.292932 -0.287413 -0.239173 -0.233334 -0.224214 -0.216370 -0.162370 -0.037424 -0.034923 0.002110 0.014378 0.080283 0.085663 0.091614 0.099246 0.102392 0.104198 0.109735 0.118185 0.126090 0.131665 0.139524 0.141358 0.147116 0.150986 0.156437 0.167209 0.174028 0.180317 0.184124 0.192121 0.193533 0.207085 0.207845 0.212846 0.227425 0.234205 0.235589 0.249985 0.265582 0.269425 0.276876 0.278786 0.290199 0.296756 0.302433 0.313220 0.322397 0.328931 0.337368 0.349522 0.359725 0.365238 0.366870 0.372421 0.375313 0.387583 0.395878 0.406952 0.412275 0.413566 0.424030 0.433133 0.442949 0.449641 0.457870 0.472937 0.488319 0.502125 0.505276 0.510773 0.525442 0.571684 0.582089 0.602025 0.613872 0.617757 0.639167 0.659403 0.674976 0.725561 0.743851 0.754158 0.808655 0.838921 0.856847 0.886922 0.898826 0.915069 0.919016 0.932456 0.943332 0.956546 0.971409 0.976866 1.023605 1.037562 1.061329 1.074864 1.101305 1.106859 1.119737 1.137033 1.156828 1.176897 1.195068 1.214507 1.230808 1.252491 1.302725 1.305861 1.354165 1.370430 1.431397 1.494180 1.500366 22.327846 22.393186 22.522426 22.555670 22.562206 22.595004 22.638066 22.642001 22.664892 22.680995 22.692506 22.763798 22.779870 31.538398 22.049493 15.957943 15.960203 15.955655 15.952381 15.957327 15.956205 15.955588 15.956337 15.954896 15.954896 15.955540 15.955960 15.956474 1.711754 1.478192 1.470992 1.652817 1.601974 1.578440 1.598801 1.431224 1.519790 1.423250 1.501964 1.359692 1.253381 1.011428 1.154014 1.188518 1.080882 1.275196 1.263075 1.097233 1.270563 1.176557 1.200889 1.250299 1.057907 1.178697 1.018868 1.287779 1.226863 1.216126 1.408425 1.322037 1.195997 1.159669 1.133599 1.206696 1.728292 1.369110 1.420878 1.424702 1.296498 1.305189 1.408976 1.106332 1.122034 1.288111 1.253827 1.275129 1.130704 1.004278 1.109592 1.128652 1.391220 1.093637 1.465872 1.244380 1.333745 1.080320 1.094115 1.193519 1.219765 1.363509 1.194122 1.071454 1.562656 1.150028 1.403436 1.489937 1.097763 1.184089 1.374911 1.431931 1.426402 1.243772 1.336339 1.469470 1.583705 1.468992 1.430187 1.758461 1.764707 2.060440 1.874222 1.822687 1.524631 1.792530 1.743992 1.664889 2.175568 2.036900 1.879306 2.087347 1.878921 1.844064 2.178529 2.045028 1.780367 1.819392 1.781498 1.720568 1.854456 1.896372 2.095657 1.936884 1.848569 2.086866 2.578593 2.651967 2.056072 1.871336 2.342084 2.504473 2.399043 2.380720 3.334002 2.571591 2.860508 3.007843 2.931684 2.926918 2.891954 3.016795 3.045987 2.959900 3.008102 2.982424 2.952301 2.710342 2.724706 2.689604 2.746989 2.619275 2.642401 2.549318 2.714435 2.632828 2.649767 2.670797 2.810975 2.942662 2.967997 2.910960 3.007577 2.890490 3.793217 3.116021 57.406305 57.376027 57.410186 57.406397 57.401918 57.394678 57.392709 57.391686 57.386695 57.396683 57.388895 57.437561 57.382099 80.071568 5.563415594330D+02 PT2282.400S 2017-04-14T06:12:52.000+02:00 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 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 H H H H -0.037513 -0.076116 -0.599794 -0.794995 0.490734 -0.475330 -0.689717 -0.428209 -0.436064 -0.245507 -0.236259 -0.247692 0.226842 -0.514541 0.266178 0.213028 0.232921 0.251322 0.218142 0.253049 0.215694 0.261234 0.228874 0.261408 0.199016 0.244534 0.250320 0.229687 0.230021 0.232476 0.276257 0.00000 -9.90755 -9.90519 -9.90516 -9.90402 -9.90264 -9.90214 -9.89997 -9.89563 -9.88266 -0.84118 -0.77581 -0.71921 -0.69413 -0.67182 -0.66631 -0.63852 -0.61485 -0.58493 -0.54448 -0.52892 -0.50845 -0.47425 -0.45839 -0.43852 -0.42127 -0.41540 -0.40872 -0.40129 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1.35417 1.37043 1.43140 1.49418 1.50037 22.32785 22.39319 22.52243 22.55567 22.56221 22.59500 22.63807 22.64200 22.66489 22.68100 22.69251 22.76380 22.77987 31.53840 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 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 -13.99108 -9.94568 -9.93213 -9.91352 -9.91164 -9.90755 -9.90519 -9.90516 -9.90402 -9.90264 -9.90214 -9.89997 -9.89563 -9.88266 -0.84118 -0.77581 -0.71921 -0.69413 -0.67182 -0.66631 -0.63852 -0.61485 -0.58493 -0.54448 -0.52892 -0.50845 -0.47425 -0.45839 -0.43852 -0.42127 -0.41540 -0.40872 -0.40129 -0.37769 -0.37665 -0.37098 -0.36331 -0.35105 -0.34544 -0.33209 -0.32424 -0.31906 -0.30401 -0.29783 -0.29293 -0.28741 -0.23917 -0.23333 -0.22421 -0.21637 -0.16237 -0.03742 -0.03492 0.00211 0.01438 0.08028 0.08566 0.09161 0.09925 0.10239 0.10420 0.10973 0.11818 0.12609 0.13167 0.13952 0.14136 0.14712 0.15099 0.15644 0.16721 0.17403 0.18032 0.18412 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15940 0.83091 0.82914 0.75276 0.88906 1.23604 0.88256 0.06592 0.42999 0.02551 1.17444 0.81407 0.73373 0.56298 0.78249 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0.24458 0.51844 0.25076 0.51529 0.28521 0.50850 0.25613 0.51130 0.26557 0.51210 0.27745 0.50874 0.24359 0.50652 0.28152 0.51145 0.24823 0.51366 0.26367 0.51116 0.23842 0.51003 0.30349 0.51650 0.25273 0.51606 0.24923 0.51628 0.25994 0.51632 0.26004 0.51599 0.25644 0.49938 0.22540 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 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 H H H H -0.101295 -0.062500 -0.576795 -0.733654 0.499653 -0.431442 -0.636978 -0.431514 -0.398097 -0.229637 -0.233970 -0.243714 0.210932 -0.505422 0.230793 0.199503 0.235366 0.223126 0.210443 0.247668 0.211963 0.240316 0.222672 0.250413 0.186483 0.230768 0.234710 0.223783 0.223632 0.227577 0.275218 0.00000 1.66099604e-01 4.64117532e-01 1.09993588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4222 1.1797 0.2796 1.2838 -80.8677 -86.5711 -81.4425 0.4379 0.2101 -3.3310 2.0927 -3.6106 1.5179 0.4379 0.2101 -3.3310 24.4189 -17.8244 6.3924 -3.7545 -18.3101 5.2845 11.4415 -4.2519 1.7282 -15.8912 -4157.9785 -498.0026 -546.5792 205.4096 42.1951 -9.6036 2.0177 -20.5674 -18.6057 -847.8210 -879.9167 -168.5781 -21.3745 9.1463 -6.5352 0 -559.4579903 6.108E-9 3.27E-5 1.5558797,-2.6844139,1.1285342,0.325546,0.1561691,-2.4765124 C01 [X(C13H17N1)] 0.1660996 0.4641175 0.1099936 @ 0.000140695 -0.000021096 -0.000003613 -0.000100677 -0.000019072 0.000112460 0.000020658 -0.000042153 -0.000091510 0.000081297 0.000040145 -0.000004197 -0.000048616 0.000038563 -0.000007273 -0.000076543 0.000005500 -0.000017181 -0.000061620 -0.000038520 0.000052941 -0.000002479 -0.000020541 0.000009553 0.000048763 0.000003773 0.000035408 0.000007388 -0.000006036 0.000018525 -0.000030544 -0.000001844 0.000006894 0.000017810 0.000013637 -0.000013223 0.000003128 0.000004894 -0.000015643 0.000034201 -0.000002660 -0.000043414 0.000019307 -0.000002212 -0.000007716 0.000004929 -0.000007419 0.000011324 -0.000018089 0.000024267 0.000007382 0.000008379 -0.000016824 -0.000019486 -0.000005960 -0.000010753 0.000007940 -0.000038582 0.000006340 -0.000025897 0.000009006 -0.000006810 -0.000009473 0.000001691 -0.000017662 -0.000003257 -0.000001967 0.000027159 -0.000022775 0.000019124 0.000029297 -0.000016280 -0.000020672 0.000006033 -0.000000661 0.000003450 0.000000501 0.000002205 -0.000002187 0.000001068 -0.000001670 -0.000000272 -0.000005822 0.000003284 -0.000002975 0.000005169 0.000003980 -0.000008760 0.000001989 0.000007729 0.000000117 0.000011087 0.000023644 170.14579999999995 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000005195 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24089.inp" -scrdir="/scratch/" chk=000005195-Freq.chk nprocshared=8 mem=31GB #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 000005195 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000253 0.000068 0.094795 0.031056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.063991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.6842409039 174 404 174 51 51 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 0 170.14579999999995 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496499 0.000000 2.510994 1.560722 0.000000 2.569459 1.553190 2.578480 0.000000 3.853856 2.570537 1.522209 3.161890 0.000000 1.485192 2.506708 3.112970 3.061866 4.583522 0.000000 1.477385 2.492194 3.821401 3.210570 4.971044 2.461707 0.000000 4.899527 3.561937 2.566350 3.608442 1.418415 5.365594 6.052261 0.000000 4.478545 3.272478 2.551849 4.046488 1.420468 5.503497 5.346008 2.436653 0.000000 6.172112 4.766175 3.867491 4.719095 2.465464 6.744951 7.218332 1.414169 2.819685 0.000000 5.840912 4.551732 3.856286 5.061444 2.465401 6.853712 6.634049 2.819498 1.412210 2.443104 0.000000 6.574294 5.175606 4.376410 5.349772 2.854359 7.394006 7.474369 2.450481 2.450231 1.413649 1.414998 0.000000 2.469471 3.801145 4.286513 4.508910 5.803705 1.477850 2.998869 6.670929 6.613906 8.057444 8.008367 8.650963 0.000000 3.577285 4.972383 5.394110 5.730432 6.912535 2.710275 3.862817 7.814346 7.656008 9.199528 9.063226 9.761344 1.232840 0.000000 2.077501 1.108656 2.155357 2.168618 2.694087 3.405466 2.558919 3.849730 2.888126 4.833729 4.105607 4.942538 4.538897 5.626832 0.000000 2.886756 2.199289 1.107387 2.780583 2.158909 2.932367 4.313530 2.658042 3.440276 4.063477 4.613156 4.866262 4.110808 5.216923 3.078315 0.000000 2.569138 2.153756 1.106338 3.497253 2.172663 3.235575 3.857177 3.370153 2.769733 4.564598 4.138326 4.876195 4.089779 5.048045 2.518736 1.785356 0.000000 2.821897 2.210282 3.545524 1.105346 4.144164 3.358857 2.930302 4.636390 4.838467 5.644783 5.811012 6.168637 4.680514 5.842244 2.534719 3.813033 4.340284 0.000000 2.906545 2.210116 2.849614 1.106260 3.582852 2.833795 3.735494 3.766799 4.715654 4.974326 5.726982 5.840255 4.287075 5.504114 3.101863 2.600238 3.789363 1.791527 0.000000 3.505928 2.195519 2.818435 1.104265 2.825827 4.094407 4.136457 3.002384 3.632291 3.897479 4.401266 4.517511 5.552687 6.779166 2.492812 3.095675 3.843788 1.786704 1.784142 0.000000 2.176164 2.928481 3.760733 2.903308 5.103022 1.120490 2.749827 5.699156 6.100257 7.050168 7.377361 7.795108 2.108031 3.220131 3.841217 3.482345 4.127804 2.972079 2.477017 3.976269 0.000000 2.114684 2.629810 2.667172 3.168068 4.119401 1.105651 3.402464 4.746913 5.207121 6.158424 6.518998 6.927601 2.105668 3.229896 3.660700 2.155177 2.839419 3.771699 2.731240 4.045936 1.785636 0.000000 2.117258 2.688088 3.982911 3.543233 4.892911 3.409594 1.104300 6.080144 4.971991 7.108339 6.182954 7.156828 3.958934 4.755856 2.274749 4.709340 3.947230 3.255787 4.308628 4.260006 3.779992 4.220112 0.000000 2.114774 3.428744 4.574080 4.217848 5.837986 2.683908 1.103831 6.957349 6.201708 8.167932 7.531204 8.423483 2.625953 3.181559 3.548172 4.977883 4.413086 3.943036 4.594870 5.191695 3.048854 3.707421 1.787339 0.000000 2.186909 2.888773 4.374395 3.036487 5.432011 2.815285 1.118733 6.343321 5.899456 7.478700 7.103494 7.817472 3.481355 4.363202 3.023455 4.754501 4.643213 2.412110 3.509198 3.975758 2.637564 3.789806 1.801223 1.795430 0.000000 4.942290 3.729148 2.771820 3.531149 2.176797 5.105574 6.175316 1.097340 3.432304 2.177695 3.916819 3.442344 6.420338 7.564788 4.286817 2.418349 3.664928 4.592123 3.360480 3.053952 5.320077 4.370530 6.391782 7.039344 6.375497 0.000000 4.172026 3.224820 2.747209 4.298357 2.178924 5.361193 4.880924 3.432253 1.097679 3.917295 2.176304 3.442634 6.314017 7.269790 2.618818 3.786385 2.617146 4.954443 5.065404 4.099815 6.062385 5.220716 4.366955 5.644705 5.568711 4.340392 0.000000 7.025652 5.626005 4.743356 5.369884 3.454399 7.459070 8.093978 2.178393 3.915768 1.096104 3.438270 2.179348 8.796081 9.947190 5.786874 4.751309 5.495941 6.279340 5.475218 4.500295 7.667792 6.808474 8.052251 9.052654 8.271159 2.503999 5.013362 0.000000 6.504127 5.302454 4.727997 5.900596 3.454918 7.634884 7.151509 3.915603 2.176959 3.437728 1.096136 2.180033 8.717313 9.723271 4.682722 5.573801 4.859087 6.545972 6.658149 5.264273 8.198874 7.382670 6.556455 8.012433 7.662585 5.012915 2.502837 4.346259 0.000000 7.645176 6.234659 5.472235 6.333497 3.950191 8.481126 8.495254 3.444847 3.444153 2.182006 2.183049 1.095835 9.745312 10.855830 5.946363 5.942207 5.951285 7.100483 6.827697 5.433367 8.856319 8.014470 8.126256 9.457899 8.808815 4.348484 4.348213 2.514209 2.514453 0.000000 4.592443 6.010714 6.392711 6.798594 7.904423 3.784816 4.748932 8.827242 8.599578 10.208494 10.009917 10.746036 2.307374 1.074578 6.612954 6.216990 5.959802 6.876322 6.571202 7.849417 4.247674 4.258387 5.578037 3.924200 5.249529 8.580180 8.156720 10.962027 10.632391 11.838518 0.000000 C13H17N 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 0 170.14579999999995 AuxInfo=1/0/N:14,4,7,13,12,10,11,8,9,6,3,2,5,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3/rA:31NCCCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s1;s5;s5;s8;s9;s10s11;s6;s13;s2;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7586864 0.2766624 0.2723136 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6438 LenP2D= 21565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.212740116917 -559.307812471169 -0.095072354251 -559.454052966332 -0.146240495163 -559.448879029591 0.005173936741 -559.457039811902 -0.008160782310 -559.457897524775 -0.000857712874 -559.457919072129 -0.000021547354 -559.457922027418 -0.000002955289 -559.457965858729 -0.000043831311 -559.457966014505 -0.000000155776 -559.457966014003 0.000000000502 -559.457966080616 -0.000000066613 -559.457966088168 -0.000000007552 -559.457966088755 -0.000000000587 -559.457966088811 -0.000000000056 -559.457966088822 -0.000000000011 -559.457966089 16 5.563416080352e+02 -2.935344829988e+03 1.000861014960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699693. IVT= 112168 IEndB= 112168 NGot= 4160749568 MDV= 4044729476 LenX= 4044729476 LenY= 4044698759 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= 15225 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596637. 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= 15225 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= 6.53D-15 1.04D-09 XBig12= 2.85D+02 8.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.53D-15 1.04D-09 XBig12= 9.77D+01 2.14D+00. 93 vectors produced by pass 2 Test12= 6.53D-15 1.04D-09 XBig12= 8.15D-01 1.44D-01. 93 vectors produced by pass 3 Test12= 6.53D-15 1.04D-09 XBig12= 1.49D-04 1.30D-03. 47 vectors produced by pass 4 Test12= 6.53D-15 1.04D-09 XBig12= 1.82D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 6.53D-15 1.04D-09 XBig12= 1.42D-12 9.91D-08. 1 vectors produced by pass 6 Test12= 6.53D-15 1.04D-09 XBig12= 6.22D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.396 -4.058 121.411 -16.781 -12.190 102.697 320.872 -8.468 228.726 -43.658 -40.108 174.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.400S 2017-04-14T06:15:10.000+02:00 -13.99107 -9.94568 -9.93213 -9.91352 -9.91164 -9.90754 -9.90519 -9.90516 -9.90402 -9.90264 -9.90213 -9.89997 -9.89563 -9.88267 -0.84117 -0.77581 -0.71922 -0.69413 -0.67182 -0.66632 -0.63851 -0.61485 -0.58493 -0.54448 -0.52892 -0.50845 -0.47424 -0.45839 -0.43852 -0.42127 -0.41540 -0.40872 -0.40129 -0.37769 -0.37665 -0.37098 -0.36331 -0.35105 -0.34544 -0.33209 -0.32424 -0.31907 -0.30401 -0.29783 -0.29293 -0.28741 -0.23917 -0.23333 -0.22421 -0.21637 -0.16236 -0.03743 -0.03492 0.00212 0.01438 0.08028 0.08566 0.09162 0.09925 0.10239 0.10421 0.10974 0.11818 0.12608 0.13167 0.13952 0.14136 0.14711 0.15099 0.15643 0.16721 0.17403 0.18031 0.18412 0.19212 0.19354 0.20709 0.20785 0.21284 0.22742 0.23420 0.23558 0.24997 0.26559 0.26943 0.27687 0.27880 0.29021 0.29676 0.30244 0.31321 0.32240 0.32892 0.33736 0.34951 0.35973 0.36523 0.36687 0.37242 0.37534 0.38759 0.39585 0.40696 0.41226 0.41358 0.42406 0.43314 0.44296 0.44966 0.45788 0.47294 0.48832 0.50214 0.50527 0.51082 0.52546 0.57168 0.58209 0.60203 0.61387 0.61776 0.63916 0.65943 0.67500 0.72555 0.74384 0.75414 0.80866 0.83892 0.85683 0.88694 0.89882 0.91506 0.91903 0.93246 0.94332 0.95655 0.97141 0.97684 1.02363 1.03758 1.06131 1.07486 1.10133 1.10685 1.11973 1.13703 1.15683 1.17690 1.19506 1.21450 1.23082 1.25250 1.30272 1.30586 1.35417 1.37043 1.43141 1.49420 1.50038 22.32785 22.39319 22.52242 22.55567 22.56220 22.59500 22.63807 22.64200 22.66489 22.68100 22.69251 22.76380 22.77987 31.53841 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 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 H H H H -0.101276 -0.062581 -0.576749 -0.733731 0.499615 -0.431579 -0.636867 -0.431420 -0.398091 -0.229658 -0.233992 -0.243672 0.210994 -0.505452 0.230792 0.199506 0.235347 0.223155 0.210489 0.247691 0.211984 0.240360 0.222641 0.250402 0.186460 0.230735 0.234700 0.223796 0.223636 0.227545 0.275222 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 N C C C C C C C C C C C C C -0.101276 0.168210 -0.141896 -0.052396 0.499615 0.020765 0.022637 -0.200685 -0.163391 -0.005862 -0.010356 -0.016128 0.210994 -0.230231 0.00000 -1.68772616e-01 5.53315527e-02 4.72987335e-01 2.00396045e+02 -4.05830079e+00 1.21411054e+02 -1.67813094e+01 -1.21897237e+01 1.02697374e+02 -11.6694 -6.6602 -0.0004 0.0002 0.0003 9.9723 18.5087 42.2397 51.7779 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 18.1734 42.1950 51.6924 73.1647 94.1873 137.6845 193.9659 205.6440 216.1396 234.3483 240.0134 291.2801 320.3183 354.2214 373.0328 404.5902 409.6720 462.1650 519.9742 539.3364 610.2220 618.3652 628.3533 657.4254 706.5652 746.9503 774.9782 822.8156 849.0682 856.0113 892.4185 916.1004 926.1729 957.7276 976.6432 990.0794 993.4592 998.5060 1026.7981 1043.3131 1048.4037 1092.5378 1107.4322 1122.7172 1138.0445 1171.5249 1187.3980 1192.7879 1214.6275 1216.5700 1268.8862 1294.6292 1311.3201 1332.7523 1342.4083 1364.8867 1381.5693 1383.4933 1431.3971 1440.4955 1454.3695 1463.3967 1468.9387 1476.4327 1479.1357 1484.1418 1490.1336 1592.5774 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