Gaussian 09 GINC-KIMIK2080 CBGUSER 000271718 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 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32234.inp" -scrdir="/scratch/" chk=000271718.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271718 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 16 14 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 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 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 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 3 6 20 35 20 36 37 6 8 21 22 7 9 10 14 15 12 23 13 24 12 13 18 25 26 16 27 17 28 19 29 19 30 31 32 33 34 1.2102 1.3746 1.3035 1.4339 1.0291 1.4232 1.0155 1.0081 1.5128 1.5064 1.1165 1.1105 1.4856 1.4026 1.4018 1.402 1.4041 1.3951 1.0902 1.3955 1.0923 1.4052 1.4045 1.4934 1.0885 1.0886 1.3984 1.088 1.396 1.0915 1.3977 1.0886 1.3996 1.0889 1.101 1.0983 1.0984 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 3 2 2 20 20 20 36 6 6 6 8 8 21 2 2 5 6 6 9 5 5 14 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 8 8 16 8 8 17 14 14 19 15 15 19 11 11 11 31 31 32 16 16 17 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 20 35 35 36 37 37 8 21 22 21 22 22 5 7 7 9 10 10 14 15 15 12 23 23 13 24 24 13 18 18 11 25 25 11 26 26 16 27 27 17 28 28 19 29 29 19 30 30 31 32 33 32 33 33 17 34 34 3 4 4 120.6197 116.1113 120.7317 119.8858 114.8293 120.6314 113.0955 110.9399 110.322 109.1014 109.4462 111.5508 105.3392 116.3128 127.0341 116.653 119.8909 120.2099 119.8986 120.4872 119.7404 119.7718 120.041 119.9753 119.982 120.015 119.7464 120.2373 119.4362 120.2438 120.3148 120.2846 119.74 119.9747 120.323 119.6623 120.014 119.9399 120.2315 119.8286 120.0093 119.656 120.3345 120.2491 119.7668 119.9841 120.1992 119.8334 119.9673 110.6151 112.4524 112.4486 107.0424 107.0262 106.9348 119.83 120.1276 120.0423 126.2516 121.374 112.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 3 3 2 2 35 35 36 36 37 37 8 8 21 21 22 22 6 6 21 21 22 22 2 2 5 5 6 6 10 10 6 6 9 9 5 5 15 15 5 5 14 14 7 7 23 23 7 7 24 24 13 13 18 18 12 12 18 18 12 12 12 13 13 13 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 30 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 6 6 20 20 20 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 35 5 7 1 4 1 4 1 3 1 3 2 7 2 7 2 7 14 15 14 15 14 15 9 10 9 10 12 23 12 23 13 24 13 24 16 27 16 27 17 28 17 28 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 31 32 33 31 32 33 19 29 19 29 19 30 19 30 17 34 17 34 16 34 16 34 166.6818 7.1358 176.2489 -3.6445 -1.295 -179.7235 158.4345 -19.994 12.1625 -169.3219 153.0839 -28.4005 -99.5006 80.4041 21.9553 -158.1399 137.2189 -42.8763 -110.7748 69.5194 127.2567 -52.4492 11.0852 -168.6207 -75.075 105.2094 105.032 -74.6836 179.9015 -0.5786 -0.382 179.1379 -179.8175 0.5968 0.4669 -179.1187 -179.3878 0.6425 0.318 -179.6517 179.4522 -0.7162 -0.2558 179.5758 0.0428 179.7461 -179.4771 0.2263 -0.213 -179.9095 179.3706 -0.3259 0.2106 -179.4921 179.3856 -0.3171 -0.1254 179.5701 -179.2998 0.3956 -89.1591 30.4622 151.2428 90.0086 -150.37 -29.5894 -0.1776 179.7579 179.7922 -0.2724 0.0525 -179.8365 -179.778 0.333 -0.0263 179.8691 -179.9616 -0.0662 0.089 -179.8065 179.9778 0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10536 LenP2D= 33730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00191 0.00495 0.00837 0.00995 0.01281 0.01335 0.01480 0.01488 0.01555 0.01637 0.01764 0.01978 0.02036 0.02062 0.02079 0.02084 0.02088 0.02097 0.02099 0.02104 0.02108 0.02114 0.02116 0.02119 0.02125 0.02136 0.02278 0.04992 0.05756 0.06124 0.06429 0.07147 0.07280 0.10166 0.13381 0.15540 0.15905 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16026 0.16054 0.16152 0.16310 0.21849 0.21993 0.22002 0.22124 0.22494 0.22974 0.23584 0.23915 0.24550 0.24702 0.24984 0.24999 0.25770 0.26014 0.27065 0.31006 0.31910 0.32174 0.32530 0.33345 0.33605 0.33861 0.33910 0.34346 0.34641 0.34807 0.34823 0.34949 0.34985 0.34991 0.35026 0.35088 0.35444 0.37324 0.40492 0.41470 0.41649 0.41690 0.41709 0.42333 0.43429 0.45120 0.45199 0.45375 0.45424 0.45849 0.45955 0.46181 0.46304 0.47060 0.50652 0.54614 0.72218 0.90311 RFO step: Lambda=-6.07701298D-08. 1 2 3 0.00206702 0.00000402 0.00000000 0.00000375 0.00000064 0.00000064 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 R33 R34 R35 R36 R37 R38 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 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37530 2.61814 2.49991 2.67478 1.94638 2.64347 1.92099 1.92377 2.88199 2.89527 2.08966 2.08961 2.83670 2.69168 2.68578 2.67815 2.68258 2.66693 2.07280 2.66715 2.06810 2.68177 2.68149 2.86926 2.07303 2.07280 2.67343 2.07345 2.66853 2.07231 2.67124 2.07136 2.67527 2.07129 2.09278 2.08663 2.08653 2.07092 2.07271 2.08474 2.09655 2.10132 2.03226 2.17024 2.07911 1.98812 1.85835 1.91173 1.90680 1.91152 1.88409 2.00753 2.18424 2.09131 2.09607 2.12644 2.06051 2.11431 2.09548 2.07327 2.10988 2.08505 2.08767 2.10595 2.08686 2.09032 2.05615 2.11379 2.11300 2.11432 2.08459 2.08424 2.11954 2.08096 2.08269 2.10734 2.08448 2.09136 2.10461 2.07871 2.09986 2.09591 2.09195 2.09532 2.09890 2.09083 2.09345 1.93578 1.94832 1.94676 1.87149 1.87100 1.88693 2.08634 2.09836 2.09848 2.18054 2.14410 1.95849 3.13647 -0.04126 3.08576 -0.07142 -0.08018 3.07263 3.09765 -0.03272 -0.00941 3.12124 3.07126 -0.08128 -1.78630 1.36998 0.31648 -2.81043 2.34950 -0.77740 -2.14828 1.01041 2.05951 -1.06498 -0.00078 -3.12528 -0.99689 2.16470 2.12842 -0.99317 -3.12145 -0.01674 0.00089 3.10560 3.12621 -0.02637 0.00422 3.13483 -3.12368 0.01576 0.00103 3.14046 3.12391 -0.01269 -0.00099 -3.13758 -0.00309 3.12927 -3.10775 0.02461 -0.00732 3.13401 -3.13790 0.00342 0.00016 -3.13220 3.11802 -0.01433 0.00501 -3.13631 -3.11286 0.02899 -1.57328 0.51260 2.62568 1.54381 -2.65349 -0.54041 -0.00159 3.13842 -3.14102 -0.00101 0.00151 -3.13526 3.13805 0.00127 0.00207 3.13981 -3.13793 -0.00019 -0.00204 -3.13977 3.13473 -0.00301 -0.00014 -0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00001 -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 -0.00014 0.00005 -0.00008 0.00010 -0.00001 0.00006 0.00003 0.00001 0.00011 -0.00008 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00007 -0.00010 0.00005 0.00004 -0.00001 0.00029 -0.00007 0.00000 -0.00006 0.00000 0.00002 0.00018 -0.00016 -0.00009 0.00007 0.00002 -0.00008 0.00007 0.00001 0.00012 -0.00015 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00005 0.00004 -0.00001 -0.00009 -0.00008 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00018 0.00011 -0.00028 -0.00010 0.00133 0.00104 0.00140 0.00111 -0.00003 0.00026 0.00384 0.00412 0.00087 0.00071 0.00085 0.00069 0.00064 0.00047 0.00154 0.00146 0.00160 0.00152 0.00168 0.00160 -0.00003 0.00001 0.00015 0.00019 -0.00003 -0.00017 -0.00006 -0.00020 0.00005 0.00003 0.00009 0.00007 -0.00005 -0.00009 0.00003 -0.00001 0.00007 -0.00004 -0.00001 -0.00012 -0.00002 -0.00010 0.00011 0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00009 0.00016 0.00008 0.00016 -0.00006 -0.00006 -0.00006 -0.00006 -0.00255 -0.00247 -0.00252 -0.00255 -0.00248 -0.00252 -0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00009 0.00010 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00002 -0.00007 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00006 0.00004 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 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0.00001 0.00000 0.00015 -0.00011 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00010 0.00003 0.00005 0.00000 0.00025 -0.00003 -0.00002 -0.00014 0.00002 0.00005 0.00018 -0.00011 -0.00008 0.00002 0.00006 -0.00010 0.00011 0.00000 0.00015 -0.00016 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00008 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00005 0.00002 0.00003 -0.00011 -0.00007 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00046 -0.00023 -0.00026 -0.00023 0.00240 0.00190 0.00309 0.00258 0.00040 0.00089 0.00494 0.00544 0.00047 0.00043 0.00043 0.00039 0.00023 0.00020 0.00170 0.00152 0.00185 0.00167 0.00185 0.00167 0.00030 0.00019 0.00034 0.00023 -0.00013 -0.00019 -0.00002 -0.00008 0.00012 0.00009 0.00001 -0.00002 -0.00014 -0.00019 0.00004 -0.00001 0.00015 0.00003 -0.00003 -0.00015 0.00000 -0.00002 0.00006 0.00005 0.00003 -0.00001 0.00006 0.00002 0.00004 0.00005 0.00013 0.00015 -0.00005 -0.00001 -0.00015 -0.00010 -0.00479 -0.00467 -0.00471 -0.00469 -0.00457 -0.00461 -0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00002 0.00012 0.00010 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 0.00005 2.37515 2.61815 2.49987 2.67489 1.94637 2.64346 1.92100 1.92377 2.88214 2.89515 2.08966 2.08963 2.83665 2.69169 2.68579 2.67816 2.68261 2.66697 2.07280 2.66714 2.06810 2.68175 2.68153 2.86923 2.07302 2.07280 2.67346 2.07345 2.66853 2.07231 2.67124 2.07137 2.67529 2.07128 2.09279 2.08662 2.08657 2.07093 2.07272 2.08464 2.09659 2.10137 2.03226 2.17049 2.07909 1.98810 1.85821 1.91176 1.90685 1.91169 1.88397 2.00745 2.18425 2.09138 2.09597 2.12654 2.06051 2.11446 2.09532 2.07328 2.10990 2.08503 2.08768 2.10595 2.08686 2.09033 2.05615 2.11386 2.11292 2.11430 2.08462 2.08423 2.11955 2.08097 2.08267 2.10732 2.08449 2.09137 2.10461 2.07868 2.09989 2.09591 2.09196 2.09531 2.09889 2.09084 2.09344 1.93586 1.94836 1.94678 1.87151 1.87089 1.88686 2.08635 2.09835 2.09848 2.18057 2.14411 1.95845 3.13693 -0.04149 3.08549 -0.07165 -0.07778 3.07452 3.10074 -0.03014 -0.00901 3.12213 3.07621 -0.07584 -1.78583 1.37042 0.31690 -2.81004 2.34974 -0.77720 -2.14658 1.01193 2.06136 -1.06332 0.00107 -3.12360 -0.99659 2.16489 2.12876 -0.99294 -3.12158 -0.01693 0.00087 3.10552 3.12632 -0.02628 0.00423 3.13481 -3.12382 0.01557 0.00107 3.14045 3.12405 -0.01266 -0.00102 -3.13773 -0.00309 3.12925 -3.10769 0.02465 -0.00729 3.13400 -3.13784 0.00344 0.00019 -3.13215 3.11816 -0.01419 0.00497 -3.13632 -3.11301 0.02889 -1.57807 0.50793 2.62097 1.53913 -2.65807 -0.54502 -0.00160 3.13837 -3.14098 -0.00101 0.00151 -3.13529 3.13816 0.00137 0.00205 3.13978 -3.13791 -0.00018 -0.00201 -3.13974 3.13478 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000014 0.009164 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025714e-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 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 3 6 20 35 20 36 37 6 8 21 22 7 9 10 14 15 12 23 13 24 12 13 18 25 26 16 27 17 28 19 29 19 30 31 32 33 34 1.257 1.3855 1.3229 1.4154 1.03 1.3989 1.0165 1.018 1.5251 1.5321 1.1058 1.1058 1.5011 1.4244 1.4213 1.4172 1.4196 1.4113 1.0969 1.4114 1.0944 1.4191 1.419 1.5183 1.097 1.0969 1.4147 1.0972 1.4121 1.0966 1.4136 1.0961 1.4157 1.0961 1.1074 1.1042 1.1041 1.0959 -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 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 A56 A57 A58 A59 A60 A61 3 2 2 20 20 20 36 6 6 6 8 8 21 2 2 5 6 6 9 5 5 14 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 8 8 16 8 8 17 14 14 19 15 15 19 11 11 11 31 31 32 16 16 17 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 6 20 35 35 36 37 37 8 21 22 21 22 22 5 7 7 9 10 10 14 15 15 12 23 23 13 24 24 13 18 18 11 25 25 11 26 26 16 27 27 17 28 28 19 29 29 19 30 30 31 32 33 32 33 33 17 34 34 3 4 4 118.7578 119.4469 120.1235 120.3969 116.4399 124.3456 119.1245 113.9108 106.4757 109.5342 109.2517 109.5219 107.9502 115.0231 125.1475 119.8235 120.0959 121.8358 118.0587 121.1408 120.0622 118.7899 120.8873 119.4645 119.6148 120.6622 119.5681 119.7668 117.8086 121.1112 121.0659 121.1414 119.4381 119.4183 121.4406 119.2303 119.3292 120.7416 119.4319 119.8263 120.5851 119.1011 120.3132 120.0866 119.8601 120.0533 120.2582 119.7956 119.9456 110.9123 111.6303 111.5413 107.2283 107.2002 108.1132 119.5385 120.227 120.2342 124.9358 122.8478 112.2132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 3 3 2 2 35 35 36 36 37 37 8 8 21 21 22 22 6 6 21 21 22 22 2 2 5 5 6 6 10 10 6 6 9 9 5 5 15 15 5 5 14 14 7 7 23 23 7 7 24 24 13 13 18 18 12 12 18 18 12 12 12 13 13 13 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 6 6 20 20 20 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 35 5 7 1 4 1 4 1 3 1 3 2 7 2 7 2 7 14 15 14 15 14 15 9 10 9 10 12 23 12 23 13 24 13 24 16 27 16 27 17 28 17 28 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 31 32 33 31 32 33 19 29 19 29 19 30 19 30 17 34 17 34 16 34 16 179.7065 -2.3643 176.8008 -4.0921 -4.5941 176.0485 177.4825 -1.8749 -0.5389 178.8341 175.9703 -4.6567 -102.3474 78.4942 18.1329 -161.0256 134.6166 -44.5418 -123.0875 57.8922 118.0013 -61.019 -0.0448 -179.0651 -57.1177 124.0282 121.9496 -56.9045 -178.846 -0.959 0.0508 177.9378 179.1185 -1.5109 0.242 179.6126 -178.9738 0.9028 0.0587 179.9353 178.9868 -0.727 -0.0565 -179.7703 -0.1769 179.2938 -178.0608 1.4099 -0.4193 179.5655 -179.7886 0.1962 0.0089 -179.4619 178.6496 -0.8212 0.2873 -179.6975 -178.354 1.6612 -90.1422 29.3697 150.4402 88.4541 -152.0339 -30.9635 -0.0909 179.818 -179.967 -0.0581 0.0864 -179.6374 179.7968 0.0729 0.1188 179.8976 -179.7899 -0.0111 -0.1169 -179.8956 179.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766689 0.000000 2.360703 1.374581 0.000000 2.298623 3.628019 2.373587 0.000000 4.938170 2.394947 3.686561 6.013273 0.000000 4.051111 1.303483 2.326745 4.691961 1.512790 0.000000 5.052736 2.497702 2.899327 5.083566 2.551800 1.485562 0.000000 5.788309 3.286153 4.467764 6.769434 1.506420 2.487316 3.241090 0.000000 5.428155 3.275409 3.398412 5.236794 3.515288 2.500190 1.402599 4.474715 0.000000 6.021397 3.473896 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5.100753 6.542302 5.299935 4.377260 2.876401 5.750798 2.465183 2.468781 0.000000 6.561762 4.534901 4.288756 5.686689 4.923739 3.836415 2.466661 5.726078 1.411279 2.817709 1.419129 0.000000 7.278585 4.856543 4.933000 6.616388 4.575409 3.846842 2.461296 4.699650 2.811356 1.411397 1.418983 2.430292 0.000000 7.276331 4.694669 5.846662 8.094504 2.569362 3.684310 4.104755 1.417213 5.395016 3.753794 5.985354 6.195303 4.840796 0.000000 5.544242 3.517918 4.549836 6.508169 2.557640 3.133652 4.033565 1.419562 5.416245 3.986244 6.442081 6.456843 5.317817 2.441605 0.000000 8.214215 5.786048 6.863909 9.000419 3.871328 4.872829 5.222558 2.461639 6.566399 4.610703 6.847431 7.259166 5.561334 1.414719 2.824173 0.000000 6.723424 4.875659 5.794942 7.601132 3.860303 4.467351 5.163914 2.459512 6.581163 4.799660 7.248413 7.481450 5.979645 2.820728 1.412125 2.444486 0.000000 8.842731 6.751694 6.500391 7.704127 6.773961 5.895187 4.394514 7.152242 3.859267 3.861139 1.518345 2.558514 2.557819 7.235932 7.840866 7.984830 8.535662 0.000000 7.978728 5.864654 6.845665 8.785772 4.379749 5.194490 5.677050 2.847786 7.090606 5.075887 7.435589 7.845120 6.092783 2.450428 2.452140 1.413559 1.415691 8.605175 0.000000 1.256955 2.418905 1.415434 1.398863 4.819507 3.620685 4.269718 5.657527 4.389202 5.337454 6.382013 5.506870 6.281649 7.009764 5.415858 7.965642 6.602028 7.712304 7.792988 0.000000 4.627029 2.428383 3.810394 5.991862 1.105801 2.122557 3.480782 2.165034 4.421209 4.279461 6.261856 5.729833 5.621384 3.265750 2.856078 4.475763 4.182675 7.752682 4.847371 4.677730 0.000000 5.869515 3.209639 4.410378 6.733869 1.105774 2.162493 2.797190 2.168493 3.676982 3.371327 5.127878 4.750555 4.520060 2.640054 3.461596 4.052306 4.627399 6.524821 4.867549 5.595953 1.788636 0.000000 4.845396 3.041006 2.886152 4.472821 3.918706 2.738370 2.183800 5.143737 1.096877 3.436393 3.452679 2.173657 3.907853 5.963788 5.844005 7.221197 7.119643 4.730785 7.731293 3.989430 4.375484 3.877640 0.000000 6.411805 3.826990 4.345318 6.345765 3.090943 2.772194 2.180069 2.724943 3.435477 1.094389 3.454096 3.912038 2.173349 2.998994 3.194913 3.656461 3.816629 4.730288 4.022505 5.667971 4.131169 3.374009 4.346725 0.000000 7.004867 5.261468 4.872250 5.968851 5.813008 4.705900 3.454492 6.733646 2.171846 3.914625 2.178683 1.096998 3.427967 7.215132 7.481962 8.316876 8.547232 2.764072 8.929330 5.941895 6.531731 5.578402 2.492586 5.008982 0.000000 8.168011 5.749954 5.856577 7.479669 5.284473 4.721975 3.448178 5.125780 3.908188 2.169597 2.177484 3.427293 1.096878 5.043150 5.660505 5.510686 6.079818 2.761503 6.012964 7.179278 6.364829 5.231774 5.004704 2.490370 4.339162 0.000000 7.764239 5.068124 6.224466 8.536355 2.771673 3.925280 4.165348 2.177293 5.282643 3.863678 5.800728 5.989010 4.791633 1.097221 3.436349 2.179318 3.917947 6.979540 3.443042 7.458244 3.509579 2.379124 5.832021 3.337428 6.944355 5.026481 0.000000 4.555935 2.909262 3.838692 5.625653 2.745191 2.948780 4.035635 2.175305 5.316772 4.255466 6.611551 6.458200 5.617887 3.433139 1.096618 3.920776 2.181712 8.056393 3.447273 4.513637 2.794919 3.811110 5.607039 3.645283 7.425853 6.083723 4.339052 0.000000 9.273839 6.777921 7.851128 10.014563 4.746753 5.780947 5.984898 3.451343 7.261421 5.256140 7.297504 7.824944 6.020213 2.178771 3.920277 1.096118 3.439810 8.301723 2.179804 8.998392 5.376131 4.732898 7.961213 4.346311 8.862534 5.832161 2.506187 5.016870 0.000000 6.813899 5.357619 6.132652 7.682606 4.732345 5.168110 5.896594 3.449691 7.288203 5.551714 7.959675 8.192046 6.698448 3.916787 2.175709 3.438700 1.096077 9.228326 2.180533 6.758591 4.939726 5.594151 7.799799 4.587309 9.247369 6.766419 5.014005 2.510271 4.347356 0.000000 9.565780 7.326538 7.225314 8.581572 7.050626 6.355731 4.887126 7.438835 4.354690 4.346223 2.175360 3.091725 3.079010 7.352355 8.277017 8.111799 8.957587 1.107450 8.884675 8.488428 8.042559 6.635650 5.178503 5.170833 3.203045 3.184298 6.942609 8.594394 8.307754 9.734144 0.000000 8.930246 7.098014 6.664070 7.585847 7.414127 6.392214 4.917391 7.930753 4.116803 4.621973 2.181888 2.724790 3.434763 8.138607 8.579372 8.950394 9.351533 1.104197 9.527080 7.758691 8.323374 7.194147 4.816672 5.567017 2.521306 3.760630 7.894269 8.682763 9.322378 10.001545 1.780466 0.000000 9.320704 7.248201 6.975644 8.107727 7.250514 6.395290 4.913857 7.419656 4.613471 4.120116 2.180735 3.429522 2.728652 7.437712 7.981587 8.010537 8.516935 1.104142 8.532848 8.169701 8.270692 7.090064 5.562828 4.816030 3.756410 2.526110 7.276662 8.237157 8.284837 9.142305 1.780100 1.787864 0.000000 8.899191 6.895754 7.821436 9.668210 5.475604 6.258208 6.679634 3.943669 8.089846 5.969425 8.257446 8.772494 6.874062 3.444706 3.445491 2.181473 2.183472 9.338898 1.095885 8.723944 5.920451 5.943413 8.770811 4.887238 9.864774 6.656306 4.349386 4.353660 2.514198 2.514648 9.611262 10.288223 9.165245 0.000000 3.276680 2.100637 1.029979 2.498992 4.062598 2.553367 2.483320 4.868870 2.506383 3.463894 4.262171 3.490280 4.222873 6.011071 4.934340 7.005523 6.102829 5.595980 7.048562 2.130641 4.413663 4.645349 2.494750 4.030043 4.067251 5.155395 6.326865 4.363739 7.934358 6.476948 6.385323 5.709603 6.052512 8.000650 0.000000 2.537480 4.458284 3.259820 1.016543 6.861083 5.583243 5.962358 7.634023 5.818385 6.917478 7.529797 6.653204 7.624431 8.972259 7.265313 9.852201 8.323237 8.652089 9.566081 2.063128 6.738351 7.612868 5.386418 7.319880 6.867956 8.473757 9.444934 6.315902 10.887411 8.316217 9.542016 8.478399 9.045534 10.422277 3.512301 0.000000 3.262109 3.933893 2.553373 1.018015 6.203986 4.752911 4.736487 6.937376 4.490302 5.558155 5.907880 5.129191 6.076821 8.155994 6.713638 9.039432 7.758923 6.959890 8.865831 2.144770 6.360815 6.862911 4.265453 6.080886 5.370880 6.906224 8.562498 5.929047 10.010883 7.874815 7.889856 6.780750 7.318707 9.729525 2.285283 1.754156 0.000000 0.3201572 0.2567526 0.1581586 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= 228 228 228 228 228 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10478 LenP2D= 33452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.79D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -857.842277776810 -857.807643457343 0.034634319467 -858.101617099444 -0.293973642101 -858.063745661762 0.037871437682 -858.201952636215 -0.138206974453 -858.227124824506 -0.025172188291 -858.228313649277 -0.001188824772 -858.228809109814 -0.000495460537 -858.228834931252 -0.000025821438 -858.228837215455 -0.000002284204 -858.228873835074 -0.000036619619 -858.228874152940 -0.000000317866 -858.228874107386 0.000000045554 -858.228874261861 -0.000000154474 -858.228874272088 -0.000000010227 -858.228874272684 -0.000000000596 -858.228874272848 -0.000000000165 -858.228874272821 0.000000000027 -858.228874272857 -0.000000000035 -858.228874273 19 8.547852559919e+02 -4.866048188847e+03 1.719118792371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54031825e+00 1.22091893e+00 -1.39122879e+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 32 33 34 35 36 37 8 7 7 7 6 6 6 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 -0.043686555 -0.026008465 0.039807102 -0.008765041 -0.007649959 0.003316450 0.007023584 -0.012076757 0.003644081 -0.008545351 0.005625915 0.000466451 -0.001754248 -0.004131614 0.019266038 -0.003364319 0.004445539 0.007067495 -0.007481782 -0.010680310 0.000485480 0.002664415 0.001989012 0.007903092 0.003211705 -0.005218481 0.007369796 -0.008608640 0.001952768 -0.007428816 0.005911245 0.002099817 -0.003175127 0.004104116 0.001034071 0.001920337 -0.000786558 0.002567352 -0.003141161 0.000912145 0.003658817 0.001440826 0.000653270 -0.007909081 0.000693028 -0.000741422 0.011087094 -0.001735595 -0.005692067 -0.006664747 -0.006053881 0.009327839 0.007538070 -0.004165210 -0.006646651 0.003889592 -0.007118154 0.046909357 0.021856279 -0.042118796 0.005495445 -0.000413452 -0.006571211 -0.001157920 0.000572759 -0.004256008 -0.000208891 -0.002588904 0.003371441 -0.000861417 -0.000854127 -0.001123703 0.005091973 0.000587447 0.001830364 0.000376548 0.002799461 -0.004415511 0.003470608 0.002559195 0.003750822 0.000876498 -0.002979738 0.001090964 -0.000623143 0.005208690 -0.000855799 -0.002954912 -0.002920992 -0.002624903 0.000714384 0.004485312 0.001234716 0.003253242 -0.001683488 0.002226973 -0.001459621 0.000616495 -0.003885079 -0.003649640 0.002227305 -0.003789988 0.001172224 -0.000115840 -0.002179012 -0.000674196 -0.004480133 0.006588315 0.006493775 0.009575098 -0.008835815 0.046909357 0.010108195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.242124261661 -858.242158198284 -0.000033936623 -858.242158161532 0.000000036752 -858.242158281880 -0.000000120347 -858.242158332573 -0.000000050693 -858.242158336280 -0.000000003707 -858.242158336454 -0.000000000174 -858.242158336471 -0.000000000017 -858.242158336467 0.000000000004 -858.242158336 9 8.539291249314e+02 -4.830443011281e+03 1.701782063048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85920 0.97676 0.83983 1.09002 1.21389 1.07728 0.32373 0.38353 0.35801 1.15996 0.83002 0.90493 0.79482 0.97275 0.98251 0.89725 0.15340 0.02652 0.22289 1.15915 0.83117 0.82990 0.70895 1.00941 0.95904 1.13227 0.24650 0.14942 0.38532 1.15909 0.83139 0.82040 0.72141 1.04326 0.98423 1.12269 0.30836 0.23293 0.42715 1.17422 0.81409 0.72106 0.73468 0.86799 0.93899 0.88756 0.11275 0.22403 0.15917 1.17436 0.81398 0.75867 0.40457 0.88517 0.85873 0.81864 0.09480 -0.02275 0.20612 1.17435 0.81390 0.74882 0.46427 0.90251 0.84806 0.85428 -0.13412 0.04511 -0.00177 1.17443 0.81397 0.75773 0.39634 0.81584 0.91278 0.84134 0.06943 -0.22832 -0.02232 1.17439 0.81399 0.74940 0.55809 0.90573 0.84971 0.85642 0.02578 0.24799 0.23050 1.17440 0.81394 0.75379 0.56840 0.94563 0.82283 0.83831 0.16825 0.13678 0.14752 1.17444 0.81405 0.75881 0.39734 0.90444 0.82594 0.83470 -0.15182 0.03221 -0.02362 1.17440 0.81404 0.75044 0.55535 0.92893 0.83720 0.84457 0.20571 0.13728 0.14316 1.17440 0.81402 0.75122 0.55632 0.90828 0.84514 0.85693 0.02832 0.23110 0.22473 1.17440 0.81405 0.75146 0.54971 0.83590 0.91484 0.86047 0.18824 0.12988 0.20967 1.17438 0.81403 0.75139 0.56477 0.82618 0.94108 0.84667 0.13568 0.22108 0.11106 1.17442 0.81415 0.75495 0.52606 0.82400 0.93239 0.84617 0.13402 0.14334 0.08046 1.17442 0.81413 0.75544 0.52582 0.82726 0.91781 0.85710 0.15729 0.02255 0.17036 1.17419 0.81432 0.72350 0.73050 0.89595 0.91364 0.92258 0.18764 0.21240 0.23005 1.17442 0.81417 0.75452 0.53757 0.83509 0.90876 0.85849 0.20297 -0.00082 0.16365 1.17452 0.81457 0.79871 0.10335 0.83313 0.84802 0.80466 0.08919 0.12143 0.12229 0.50535 0.23953 0.51160 0.27183 0.51523 0.21260 0.51331 0.22143 0.51582 0.24890 0.51564 0.24913 0.51629 0.24899 0.51317 0.22182 0.51628 0.25855 0.51596 0.25766 0.50617 0.25384 0.50991 0.26471 0.50968 0.26260 0.51596 0.25692 0.49099 0.20870 0.48778 0.17004 0.49404 0.20380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N C C C 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 -0.254774 0.054946 -0.411127 -0.650916 -0.634550 0.007706 0.284601 0.468782 -0.411995 -0.369840 0.433505 -0.391063 -0.390465 -0.428614 -0.386339 -0.229958 -0.222193 -0.804781 -0.248824 0.290126 0.255118 0.216576 0.272166 0.265269 0.235272 0.235231 0.234726 0.265003 0.225171 0.226379 0.239987 0.225389 0.227723 0.227121 0.300311 0.342175 0.302158 0.00000 1.95597448e+00 1.42362039e+00 -1.31523397e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9716 3.6185 -3.3430 6.9990 -100.6677 -120.3823 -117.5925 -13.0462 2.2039 11.3303 12.2131 -7.5015 -4.7117 -13.0462 2.2039 11.3303 33.2739 53.2457 -24.1562 56.7528 -4.7702 -37.8543 -14.3979 20.7469 -77.0496 -0.5809 -4501.4201 -3695.8829 -751.6742 211.3264 74.2798 -179.5710 589.3020 -37.5983 336.5516 -1189.6427 -857.3505 -810.3345 81.6468 -51.3989 65.9446 0 -858.2421583 7.334E-9 2.948E-5 9.0801534,-5.5771447,-3.5030087,-9.6995326,1.6385397,8.4237641 C01 [X(C16H17N3O1)] 1.9559745 1.4236204 -1.315234 @ 0.000086533 0.000084277 -0.000080122 0.000038558 -0.000039659 0.000011315 -0.000028255 0.000085409 -0.000034231 0.000009164 0.000027624 0.000001697 -0.000061079 0.000015555 -0.000067883 0.000026674 -0.000012566 0.000007018 -0.000048264 0.000013009 -0.000020171 0.000046305 0.000009743 0.000058498 0.000021228 -0.000006901 -0.000001629 0.000007758 -0.000008783 0.000009722 0.000010478 0.000013528 -0.000005484 -0.000003511 -0.000021456 0.000002001 0.000002941 0.000006995 0.000015282 -0.000014118 -0.000005835 -0.000009338 -0.000013807 0.000005728 -0.000016770 -0.000001271 -0.000001373 -0.000004717 0.000004514 -0.000016532 -0.000003028 -0.000008218 -0.000008007 0.000014261 0.000001192 0.000008992 -0.000003570 -0.000082269 -0.000142697 0.000108510 0.000007652 -0.000008774 0.000003861 0.000004450 -0.000004312 0.000015271 -0.000001854 -0.000000593 0.000008363 0.000001348 0.000000473 -0.000002674 0.000001995 0.000001240 0.000001478 -0.000000245 0.000003900 0.000001511 0.000003185 -0.000001399 0.000000738 0.000001007 -0.000002678 -0.000001430 -0.000000352 0.000001455 -0.000001913 0.000001286 0.000001730 -0.000004862 -0.000004452 0.000009685 -0.000006908 0.000003960 0.000005946 0.000013476 0.000007381 -0.000004729 -0.000004566 -0.000001115 0.000002278 -0.000002427 -0.000005992 -0.000011957 0.000005210 -0.000007985 0.000009872 -0.000012959 -0.000004822 -0.000009189 0.000006471 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271718 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4560.inp" -scrdir="/scratch/" chk=000271718-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 000271718 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 16 14 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 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 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| 0.000158 0.000055 0.073017 0.028369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.176058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.4896599196 234 548 234 71 71 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823266 0.000000 2.370878 1.385460 0.000000 2.333281 3.625310 2.336100 0.000000 5.042943 2.404724 3.698302 6.009098 0.000000 4.143076 1.322896 2.330906 4.664782 1.525084 0.000000 5.101817 2.507952 2.854982 4.960506 2.618462 1.501119 0.000000 5.874303 3.381889 4.573390 6.791107 1.532109 2.562684 3.361151 0.000000 5.337406 3.178597 3.100725 4.835520 3.720038 2.535065 1.424374 4.704123 0.000000 6.204882 3.628251 3.952332 5.910415 3.243399 2.554228 1.421254 3.374909 2.439931 0.000000 7.461684 5.253971 5.100754 6.542301 5.299935 4.377259 2.876401 5.750798 2.465183 2.468780 0.000000 6.561761 4.534901 4.288756 5.686689 4.923739 3.836415 2.466661 5.726078 1.411279 2.817709 1.419129 0.000000 7.278585 4.856543 4.933000 6.616388 4.575409 3.846841 2.461295 4.699650 2.811355 1.411397 1.418983 2.430292 0.000000 7.276331 4.694670 5.846662 8.094504 2.569362 3.684310 4.104755 1.417213 5.395016 3.753794 5.985354 6.195303 4.840796 0.000000 5.544242 3.517917 4.549836 6.508169 2.557641 3.133652 4.033565 1.419562 5.416245 3.986244 6.442081 6.456843 5.317817 2.441605 0.000000 8.214215 5.786049 6.863909 9.000420 3.871328 4.872829 5.222558 2.461639 6.566399 4.610703 6.847431 7.259166 5.561334 1.414720 2.824173 0.000000 6.723425 4.875659 5.794942 7.601132 3.860303 4.467351 5.163915 2.459512 6.581164 4.799661 7.248414 7.481450 5.979646 2.820729 1.412125 2.444486 0.000000 8.842730 6.751694 6.500391 7.704127 6.773961 5.895187 4.394514 7.152241 3.859267 3.861138 1.518345 2.558514 2.557819 7.235932 7.840866 7.984829 8.535663 0.000000 7.978728 5.864654 6.845665 8.785772 4.379748 5.194490 5.677049 2.847785 7.090605 5.075887 7.435589 7.845120 6.092783 2.450428 2.452140 1.413559 1.415691 8.605175 0.000000 1.256955 2.418905 1.415433 1.398863 4.819507 3.620684 4.269718 5.657527 4.389201 5.337454 6.382013 5.506870 6.281649 7.009763 5.415858 7.965642 6.602028 7.712304 7.792988 0.000000 4.627030 2.428383 3.810395 5.991863 1.105801 2.122558 3.480782 2.165034 4.421210 4.279461 6.261857 5.729833 5.621383 3.265750 2.856078 4.475763 4.182675 7.752681 4.847371 4.677730 0.000000 5.869515 3.209638 4.410378 6.733868 1.105773 2.162492 2.797189 2.168493 3.676982 3.371327 5.127878 4.750555 4.520059 2.640054 3.461596 4.052306 4.627399 6.524820 4.867548 5.595952 1.788636 0.000000 4.845396 3.041007 2.886152 4.472822 3.918707 2.738370 2.183800 5.143738 1.096877 3.436393 3.452678 2.173656 3.907852 5.963789 5.844005 7.221197 7.119644 4.730784 7.731293 3.989430 4.375485 3.877639 0.000000 6.411805 3.826990 4.345318 6.345765 3.090943 2.772194 2.180069 2.724944 3.435477 1.094389 3.454095 3.912037 2.173348 2.998995 3.194913 3.656462 3.816630 4.730287 4.022505 5.667971 4.131169 3.374009 4.346724 0.000000 7.004867 5.261468 4.872251 5.968851 5.813008 4.705900 3.454492 6.733647 2.171846 3.914625 2.178683 1.096998 3.427967 7.215132 7.481962 8.316877 8.547232 2.764072 8.929330 5.941895 6.531732 5.578401 2.492586 5.008982 0.000000 8.168012 5.749955 5.856578 7.479670 5.284474 4.721975 3.448179 5.125780 3.908188 2.169598 2.177484 3.427294 1.096879 5.043150 5.660505 5.510687 6.079819 2.761503 6.012964 7.179278 6.364830 5.231775 5.004705 2.490370 4.339163 0.000000 7.764239 5.068125 6.224467 8.536355 2.771672 3.925280 4.165348 2.177293 5.282643 3.863678 5.800728 5.989010 4.791633 1.097221 3.436349 2.179319 3.917947 6.979540 3.443042 7.458244 3.509578 2.379124 5.832021 3.337429 6.944355 5.026482 0.000000 4.555936 2.909263 3.838693 5.625654 2.745191 2.948781 4.035635 2.175305 5.316772 4.255466 6.611551 6.458201 5.617887 3.433140 1.096617 3.920776 2.181711 8.056393 3.447273 4.513637 2.794919 3.811109 5.607040 3.645283 7.425854 6.083724 4.339052 0.000000 9.273839 6.777921 7.851128 10.014563 4.746752 5.780946 5.984897 3.451342 7.261420 5.256139 7.297504 7.824943 6.020212 2.178771 3.920277 1.096117 3.439810 8.301723 2.179803 8.998391 5.376131 4.732898 7.961212 4.346311 8.862534 5.832161 2.506188 5.016869 0.000000 6.813899 5.357619 6.132652 7.682606 4.732345 5.168110 5.896593 3.449691 7.288202 5.551715 7.959674 8.192045 6.698448 3.916788 2.175709 3.438701 1.096077 9.228325 2.180533 6.758590 4.939726 5.594151 7.799799 4.587309 9.247369 6.766419 5.014005 2.510270 4.347356 0.000000 9.565780 7.326538 7.225314 8.581571 7.050626 6.355730 4.887126 7.438834 4.354689 4.346223 2.175360 3.091725 3.079010 7.352355 8.277016 8.111798 8.957587 1.107450 8.884675 8.488427 8.042559 6.635650 5.178502 5.170833 3.203044 3.184298 6.942609 8.594394 8.307753 9.734144 0.000000 8.930246 7.098015 6.664071 7.585847 7.414128 6.392214 4.917391 7.930753 4.116803 4.621973 2.181888 2.724791 3.434764 8.138608 8.579373 8.950395 9.351534 1.104198 9.527080 7.758691 8.323375 7.194147 4.816672 5.567017 2.521307 3.760631 7.894270 8.682763 9.322378 10.001545 1.780466 0.000000 9.320704 7.248201 6.975644 8.107727 7.250513 6.395290 4.913857 7.419656 4.613470 4.120116 2.180734 3.429522 2.728652 7.437712 7.981586 8.010537 8.516935 1.104142 8.532847 8.169701 8.270692 7.090063 5.562828 4.816029 3.756410 2.526109 7.276662 8.237157 8.284836 9.142305 1.780100 1.787865 0.000000 8.899191 6.895754 7.821436 9.668210 5.475604 6.258208 6.679634 3.943669 8.089846 5.969425 8.257446 8.772494 6.874063 3.444707 3.445491 2.181473 2.183472 9.338898 1.095885 8.723944 5.920451 5.943413 8.770812 4.887239 9.864775 6.656306 4.349386 4.353659 2.514198 2.514649 9.611262 10.288224 9.165245 0.000000 3.276679 2.100637 1.029979 2.498992 4.062598 2.553367 2.483320 4.868871 2.506383 3.463894 4.262171 3.490280 4.222873 6.011072 4.934340 7.005523 6.102829 5.595979 7.048562 2.130641 4.413663 4.645348 2.494750 4.030043 4.067251 5.155396 6.326866 4.363740 7.934358 6.476948 6.385323 5.709604 6.052513 8.000651 0.000000 2.537479 4.458284 3.259819 1.016543 6.861083 5.583243 5.962358 7.634023 5.818384 6.917478 7.529797 6.653203 7.624430 8.972258 7.265312 9.852201 8.323237 8.652088 9.566080 2.063129 6.738351 7.612867 5.386418 7.319879 6.867956 8.473757 9.444933 6.315902 10.887410 8.316216 9.542015 8.478399 9.045534 10.422277 3.512301 0.000000 3.262109 3.933893 2.553373 1.018015 6.203987 4.752912 4.736488 6.937377 4.490302 5.558155 5.907880 5.129191 6.076822 8.155995 6.713638 9.039433 7.758924 6.959890 8.865831 2.144771 6.360816 6.862911 4.265454 6.080886 5.370880 6.906225 8.562498 5.929048 10.010883 7.874815 7.889856 6.780750 7.318707 9.729526 2.285283 1.754155 0.000000 C16H17N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,5,11,8,7,6,20,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:37O1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s6;s5;s7;s7;;s9s11;s10s11;s8;s8;s14;s15;s11;s16s17;s1s3s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201572 0.2567526 0.1581586 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= 11935 NPrTT= 61197 LenC2= 10478 LenP2D= 33452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.79D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -857.870062534381 -857.765478261082 0.104584273299 -858.111871235599 -0.346392974517 -858.090141422629 0.021729812970 -858.176668187194 -0.086526764565 -858.240528881142 -0.063860693948 -858.241065280760 -0.000536399618 -858.241835478444 -0.000770197685 -858.241956172405 -0.000120693961 -858.241966581675 -0.000010409270 -858.242144595368 -0.000178013693 -858.242144808537 -0.000000213169 -858.242144700011 0.000000108526 -858.242145365949 -0.000000665938 -858.242145428578 -0.000000062629 -858.242145431302 -0.000000002724 -858.242145431379 -0.000000000077 -858.242145431447 -0.000000000068 -858.242145431456 -0.000000000008 -858.242145431 19 8.539291799164e+02 -4.830442948164e+03 1.701781962896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.73D+02 1.15D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.74D+02 2.88D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.92D-01 5.32D-02. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.07D-04 2.36D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.14D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 4.33D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.29D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.714 -14.175 234.752 11.072 1.783 140.310 395.633 -42.309 443.132 34.505 0.668 270.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3080.700S 2018-03-15T14:03:26.000+01:00 -18.72178 -14.05078 -14.03566 -14.01754 -10.02539 -9.94501 -9.92950 -9.92789 -9.92039 -9.91710 -9.91580 -9.91485 -9.91478 -9.90554 -9.90436 -9.90404 -9.90368 -9.90321 -9.90317 -9.89892 -0.96233 -0.91330 -0.83042 -0.79512 -0.77844 -0.76443 -0.71359 -0.69923 -0.68584 -0.67119 -0.64583 -0.62726 -0.57167 -0.56125 -0.55086 -0.54298 -0.53240 -0.52351 -0.50509 -0.48896 -0.46032 -0.45063 -0.43130 -0.42385 -0.40825 -0.40308 -0.40195 -0.39059 -0.38385 -0.38262 -0.37108 -0.36966 -0.36642 -0.35100 -0.34515 -0.34009 -0.32927 -0.32581 -0.31595 -0.31223 -0.30403 -0.29854 -0.29418 -0.24029 -0.23886 -0.22667 -0.22372 -0.22228 -0.21486 -0.20415 -0.19504 -0.06727 -0.05344 -0.03679 -0.03491 -0.02367 0.02234 0.03612 0.07789 0.08105 0.09037 0.09407 0.09548 0.10214 0.10470 0.11801 0.12643 0.13023 0.13495 0.13952 0.14132 0.14532 0.15018 0.15455 0.15657 0.16023 0.16592 0.17022 0.17580 0.18233 0.18722 0.19473 0.20591 0.22336 0.23410 0.23587 0.23793 0.24889 0.25310 0.26253 0.26349 0.28083 0.28924 0.29088 0.29395 0.29748 0.30418 0.31514 0.32253 0.32966 0.33251 0.33765 0.34449 0.34613 0.35902 0.36044 0.36627 0.36955 0.37310 0.37715 0.38507 0.38967 0.39731 0.40030 0.40221 0.41007 0.41402 0.41712 0.42172 0.43290 0.44063 0.44685 0.45224 0.45661 0.46465 0.47656 0.47898 0.48745 0.50262 0.50455 0.52069 0.52331 0.53306 0.54021 0.56985 0.57269 0.58638 0.59595 0.61015 0.61762 0.62216 0.62594 0.64296 0.64902 0.66338 0.67030 0.68657 0.69880 0.71922 0.72662 0.74558 0.75509 0.79196 0.79574 0.81163 0.82565 0.85194 0.86998 0.88496 0.89023 0.90680 0.91467 0.92340 0.93882 0.94841 0.96775 0.97645 0.97896 0.99838 1.01277 1.02688 1.04472 1.06067 1.07468 1.08148 1.09257 1.10806 1.12176 1.15754 1.17423 1.18750 1.19044 1.23813 1.25804 1.26799 1.28678 1.33482 1.35537 1.36358 1.45654 1.48451 1.49200 1.50811 1.66084 22.29487 22.34983 22.37805 22.52564 22.53950 22.55900 22.56509 22.58874 22.63349 22.64459 22.66398 22.68366 22.68953 22.70100 22.77588 22.78413 31.43450 31.44721 31.53288 41.55094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N C C C 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 -0.254739 0.054988 -0.411133 -0.651001 -0.634351 0.007659 0.284294 0.468741 -0.412008 -0.369625 0.433549 -0.391054 -0.390446 -0.428662 -0.386278 -0.229961 -0.222242 -0.804762 -0.248795 0.290123 0.255107 0.216541 0.272180 0.265231 0.235287 0.235220 0.234710 0.265020 0.225181 0.226390 0.239981 0.225384 0.227721 0.227096 0.300331 0.342173 0.302152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.254739 0.054988 -0.110802 -0.006676 -0.162703 0.007659 0.284294 0.468741 -0.139828 -0.104394 0.433549 -0.155767 -0.155226 -0.193952 -0.121259 -0.004781 0.004147 -0.111676 -0.021699 0.290123 0.00000 9.13510856e-01 2.39561627e+00 -1.00462049e+00 2.31714355e+02 -1.41749761e+01 2.34751917e+02 1.10716223e+01 1.78306603e+00 1.40309770e+02 -19.1559 -9.4833 -6.1596 -3.3414 -0.0005 0.0002 0.0004 13.2019 27.7042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.0192 12.3660 27.6100 32.1873 44.5092 44.9815 55.6940 106.3233 121.5384 154.9271 191.5156 208.8971 242.9546 271.0184 290.5750 331.6548 349.0886 364.0442 402.3439 403.9757 423.6363 448.1891 472.4807 480.8463 508.2233 549.1673 584.9841 600.0509 613.4325 625.0239 631.3189 687.6074 690.8875 709.6465 711.7477 730.8678 763.6204 802.4383 807.9752 832.3411 856.6315 861.6368 913.3284 933.3589 945.8806 966.2154 980.1623 982.9635 986.9589 989.8339 997.0350 1009.7542 1026.1143 1034.5881 1046.8369 1065.7501 1082.0790 1121.6099 1140.7277 1170.7626 1183.6823 1188.7805 1197.5172 1201.9396 1223.9995 1278.9387 1288.1752 1300.8509 1310.2626 1333.3865 1352.7243 1381.6190 1397.5797 1403.0601 1439.8235 1451.5610 1468.6640 1472.7488 1481.7547 1486.1861 1500.6235 1562.9658 1574.4213 1592.7517 1603.2144 1610.9593 1618.2024 1678.9265 2976.4585 2996.1785 3058.0260 3058.9576 3086.6320 3115.3494 3115.6149 3122.8071 3124.1863 3134.4126 3138.9098 3144.7930 3161.4026 3161.8926 3388.9409 3537.6777 3697.0813 1.0124 4.8034 4.4694 4.1790 4.3220 4.7758 4.2505 4.7591 5.0220 5.0121 4.5706 5.2732 4.3525 1.8380 3.3691 2.4848 2.8618 2.3562 2.8509 2.8338 3.4770 4.3100 3.1625 1.1774 2.8853 3.1197 2.1899 4.1903 3.8377 3.0572 6.0733 4.2344 5.1411 5.0396 1.8505 3.1999 2.3372 4.8473 3.2804 1.5343 1.2463 1.2432 1.6364 2.3430 2.0791 1.3423 1.3804 1.3803 1.4025 6.0574 1.3234 3.3520 2.2513 2.4598 1.5694 3.2352 1.6902 1.4618 2.8138 1.0640 1.2900 1.1365 1.1174 2.7185 2.9649 3.6599 1.4432 2.4022 1.3364 1.2944 4.8758 7.7826 1.2221 3.1686 2.0437 1.1517 1.1022 1.0555 2.1772 1.8013 2.5798 5.9654 7.4012 5.9931 1.2438 5.6694 6.2089 5.3786 1.0386 1.0590 1.0950 1.1024 1.0999 1.0872 1.0863 1.0866 1.0896 1.0917 1.0966 1.0962 1.0980 1.0986 1.0754 1.0459 1.1035 0.0002 0.0004 0.0020 0.0026 0.0050 0.0057 0.0078 0.0317 0.0437 0.0709 0.0988 0.1356 0.1514 0.0795 0.1676 0.1610 0.2055 0.1840 0.2719 0.2725 0.3677 0.5101 0.4160 0.1604 0.4391 0.5543 0.4415 0.8889 0.8509 0.7037 1.4262 1.1796 1.4458 1.4953 0.5523 1.0071 0.8030 1.8390 1.2617 0.6263 0.5389 0.5438 0.8042 1.2026 1.0960 0.7383 0.7814 0.7858 0.8049 3.4967 0.7751 2.0136 1.3966 1.5512 1.0133 2.1650 1.1660 1.0835 2.1573 0.8593 1.0649 0.9463 0.9441 2.3139 2.6171 3.5271 1.4110 2.3950 1.3517 1.3559 5.2567 8.7529 1.4064 3.6752 2.4963 1.4297 1.4007 1.3488 2.8164 2.3442 3.4228 8.5860 10.8092 8.9577 1.8836 8.6688 9.5793 8.9327 5.4215 5.6010 6.0330 6.0779 6.1738 6.2168 6.2128 6.2434 6.2659 6.3194 6.3657 6.3875 6.4655 6.4714 7.2771 7.7121 8.8869 0.3131 0.3410 7.7848 8.9121 1.9724 0.0791 0.8627 1.8220 8.5847 0.3358 0.2104 1.8634 1.9752 4.5992 3.5305 2.0645 2.0977 78.9695 1.4866 0.0835 4.3800 7.7041 14.4945 195.7591 18.3954 32.3573 39.1512 15.2627 17.1716 28.5093 3.3446 3.8668 4.1640 27.7597 66.0198 9.5754 17.4101 2.6450 7.6243 32.5087 0.3286 0.8874 2.5572 0.3346 1.9377 0.9397 0.0808 0.8236 0.5213 0.4914 0.3799 11.7966 9.1864 9.2479 21.4315 80.9292 24.7698 27.8527 59.8223 1.7357 21.8186 4.8588 6.0377 3.6620 2.1505 150.2229 54.0701 227.8924 9.4823 2.8120 1.2654 0.2918 10.4428 5.5115 13.8549 23.1040 12.6268 9.2691 13.4537 461.9237 24.7007 24.4883 17.7809 4.4761 119.5501 7.7994 7.6755 335.5542 33.6296 20.2793 19.9395 9.6421 16.4584 8.9351 7.5809 0.0798 16.6812 14.7388 15.1704 34.1342 5.5694 26.9692 24.5210 44.8885 44.6104 8 7 7 7 6 6 6 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 -0.01 0.00 -0.01 0.00 0.00 0.00 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