Gaussian 09 GINC-KIMIK2070 CBGUSER 000225412 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.19009999999986 0 1 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6921.inp" -scrdir="/scratch/" chk=000225412.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 000225412 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 16 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 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 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 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 R39 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 21 21 21 19 20 6 15 16 7 8 11 20 34 9 10 12 13 11 14 12 22 13 23 17 24 25 18 26 27 28 29 30 31 32 19 33 19 35 21 36 37 38 1.2125 1.2102 1.4213 1.4886 1.4887 1.4225 1.2956 1.4149 1.4248 1.0311 1.4165 1.418 1.4079 1.4102 1.5149 1.4833 1.3899 1.0886 1.3883 1.0888 1.3512 1.0908 1.0909 1.3349 1.0944 1.1014 1.1046 1.1028 1.1047 1.1014 1.1028 1.4693 1.1009 1.5023 1.091 1.5017 1.1041 1.0989 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 6 6 15 7 11 11 20 3 3 9 4 4 12 4 4 11 6 6 12 6 6 13 5 5 8 7 7 9 7 7 10 8 8 18 3 3 3 27 27 28 3 3 3 30 30 31 11 11 19 14 14 19 1 1 17 2 2 5 20 20 20 36 36 37 3 3 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 16 8 20 34 34 9 10 10 12 13 13 11 14 14 12 22 22 13 23 23 8 17 17 9 24 24 10 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 35 35 17 18 18 5 21 21 36 37 38 37 38 38 116.8567 116.8054 111.7241 125.213 125.6655 115.9647 118.3356 120.7109 120.5217 118.4673 123.203 117.0479 119.5168 117.5132 126.9812 115.5056 120.7071 120.399 118.8911 120.7753 120.2424 118.9798 115.7246 124.141 120.1282 120.2989 120.0306 119.6517 120.2124 119.6358 120.1507 122.3485 115.6876 121.9585 113.7384 109.6172 109.4881 108.6377 108.4471 106.6648 109.6444 113.7078 109.4657 108.6106 106.6979 108.4709 123.0561 122.0615 114.8821 121.5353 123.3791 115.0846 123.7225 120.6706 115.6016 122.4026 124.5051 113.0915 109.7241 112.6222 112.6303 106.7905 106.8009 107.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 8 8 7 7 20 20 34 34 11 11 34 34 3 3 10 10 3 3 9 9 4 4 13 13 4 4 12 12 4 4 14 14 4 4 11 11 6 6 22 22 6 6 23 23 5 5 8 8 8 8 26 26 11 11 33 33 14 14 35 35 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 8 8 11 11 11 11 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 10 9 10 27 28 29 27 28 29 30 31 32 30 31 32 12 13 11 14 8 17 8 17 2 21 2 21 12 22 12 22 13 23 13 23 9 24 9 24 10 25 10 25 5 17 5 17 18 26 18 26 7 24 7 24 7 25 7 25 19 33 19 33 19 35 19 35 1 18 1 18 1 17 1 17 36 37 38 36 37 38 24.3983 -161.9889 160.5098 -25.8774 64.6272 -57.2011 -173.8856 -73.6084 164.5633 47.8788 56.7354 -65.0569 173.4625 -165.0058 73.2019 -48.2787 49.9161 -135.6578 -176.3346 3.6876 -178.8129 2.092 3.3578 -175.7373 1.2277 -179.1028 179.0105 -1.3201 172.3338 -7.0598 -1.4078 179.1986 -173.0971 6.3261 0.6568 -179.9201 174.9205 -3.498 0.6255 -177.7929 -176.0141 4.3745 -1.3729 179.0157 -11.3623 167.7717 168.618 -12.2479 -168.5336 12.2942 11.4882 -167.684 0.7736 179.198 -179.8238 -1.3993 0.7239 -179.6667 -178.7064 0.9029 -178.8623 0.9358 2.0803 -178.1216 -0.4989 179.8724 178.6219 -1.0068 -171.8611 8.9775 8.3275 -170.834 170.9285 -9.8823 -9.4138 169.7754 -0.364 -119.1709 118.4612 179.9747 61.1677 -61.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10607 LenP2D= 33557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00365 0.00634 0.00722 0.00915 0.01240 0.01367 0.01425 0.01447 0.01468 0.01567 0.01630 0.01754 0.01830 0.01872 0.01898 0.01993 0.02007 0.02051 0.02076 0.02100 0.02128 0.02135 0.02168 0.02196 0.03140 0.03613 0.04563 0.04719 0.06962 0.07012 0.07150 0.07212 0.07280 0.07494 0.15027 0.15551 0.15667 0.15943 0.15964 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16020 0.16065 0.16169 0.16205 0.16289 0.21733 0.21916 0.22630 0.22804 0.23053 0.23404 0.24218 0.24687 0.24756 0.24984 0.24992 0.25143 0.25203 0.25611 0.28061 0.30115 0.31046 0.32187 0.32349 0.33002 0.33164 0.33259 0.33363 0.33374 0.33406 0.33494 0.33578 0.33606 0.33741 0.33852 0.33866 0.34127 0.34596 0.34700 0.34726 0.34803 0.34966 0.35146 0.35870 0.39757 0.40487 0.40869 0.41564 0.42576 0.42818 0.43420 0.45212 0.46572 0.47904 0.48293 0.52142 0.56389 0.58736 0.67559 0.84299 0.98867 RFO step: Lambda=-8.82044394D-07. 1 2 3 0.00218004 0.00000266 0.00000000 0.00000166 0.00000111 0.00000111 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 R39 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 A62 A63 A64 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 2.42689 2.38994 2.63122 2.78002 2.78013 2.64056 2.52705 2.65223 2.63981 1.95554 2.71342 2.71412 2.70848 2.70153 2.82058 2.76746 2.64550 2.06596 2.64204 2.06531 2.61683 2.06893 2.06915 2.59289 2.06811 2.09515 2.09280 2.08002 2.09408 2.09398 2.07996 2.76955 2.06246 2.80890 2.07092 2.88789 2.07741 2.08941 2.08955 2.09914 2.09814 2.08579 2.21638 2.24803 1.93853 2.09661 2.11673 2.11696 2.04926 2.19349 2.04155 2.04484 2.01305 2.21935 2.04922 2.11624 2.09763 2.06909 2.10886 2.10019 2.07407 1.96946 2.19731 2.11615 2.11741 2.08896 2.07424 2.12742 2.05614 2.09927 2.11394 2.06400 2.10305 1.95236 1.94519 1.90952 1.88752 1.88387 1.88308 1.94811 1.94971 1.90937 1.88722 1.88338 1.88376 2.10799 2.10925 2.06593 2.12352 2.12943 2.02990 2.13314 2.09769 2.05211 2.15475 2.14614 1.98229 1.89736 1.94046 1.93766 1.90262 1.90089 1.88424 -0.02748 3.13822 3.09709 -0.02039 1.11196 -1.00359 -3.08466 -2.01273 2.15490 0.07383 1.06350 -1.05187 -3.13651 -2.09498 2.07283 -0.01181 0.54542 -2.68629 -2.97632 0.22741 3.11996 0.00333 -0.02729 3.13926 -0.01853 3.12580 3.12917 -0.00969 3.11662 -0.04787 -0.04818 3.07051 3.13285 0.00288 0.01446 -3.11550 3.08550 0.02189 0.03418 -3.02943 -3.12776 0.04226 -0.06843 3.10159 -0.00204 3.11591 3.08379 -0.08146 3.12993 0.05926 0.05160 -3.01907 0.02369 3.08794 -3.09537 -0.03112 0.04467 -3.12604 -3.10838 0.00410 -3.12888 0.00997 0.03962 -3.10472 0.01833 -3.09445 3.08742 -0.02536 -3.13430 0.03084 0.00997 -3.10808 3.10356 -0.06107 -0.06528 3.05327 -0.02273 -2.11723 2.06794 3.11615 1.02164 -1.07637 -0.00011 -0.00008 -0.00022 0.00002 0.00002 -0.00010 -0.00011 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00011 0.00000 -0.00005 0.00003 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00011 -0.00013 0.00025 -0.00004 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00008 0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -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 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00006 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00006 -0.00006 0.00005 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00007 0.00007 -0.00009 0.00005 0.00006 -0.00007 0.00008 -0.00005 -0.00007 -0.00008 -0.00007 0.00005 0.00004 0.00005 -0.00015 -0.00001 -0.00002 -0.00001 0.00000 -0.00018 -0.00013 -0.00014 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00019 -0.00002 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00007 0.00011 -0.00002 0.00005 0.00002 0.00003 0.00001 0.00011 -0.00003 0.00000 0.00000 -0.00017 -0.00027 0.00037 0.00021 0.00001 0.00013 -0.00014 0.00000 -0.00003 0.00004 0.00023 -0.00017 -0.00005 -0.00024 0.00020 -0.00001 0.00003 -0.00005 0.00002 -0.00009 0.00001 0.00007 -0.00011 0.00008 0.00002 -0.00003 0.00008 -0.00005 0.00008 -0.00019 0.00011 0.00000 0.00001 -0.00002 0.00005 -0.00010 -0.00001 -0.00002 -0.00002 0.00011 -0.00027 0.00022 0.00001 0.00000 -0.00008 0.00013 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00011 -0.00008 0.00019 -0.00011 0.00012 -0.00030 -0.00003 0.00002 0.00012 0.00008 0.00329 0.00306 0.00021 -0.00001 -0.00184 -0.00177 -0.00184 0.00122 0.00128 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0.00006 0.00002 -0.00007 0.00008 0.00004 0.00007 -0.00002 -0.00011 -0.00007 -0.00034 0.00022 -0.00007 0.00049 0.00120 0.00142 0.00147 0.00094 0.00116 0.00121 0.00057 0.00078 0.00056 0.00084 0.00105 0.00082 -0.00146 -0.00146 -0.00083 0.00028 0.00014 0.00026 0.00052 0.00064 0.00177 -0.00188 0.00136 -0.00229 -0.00023 -0.00067 -0.00077 -0.00121 0.00029 0.00081 0.00083 0.00135 0.00051 0.00063 0.00051 0.00064 -0.00047 -0.00055 -0.00045 -0.00054 0.00042 0.00030 -0.00058 -0.00070 -0.00051 -0.00035 0.00063 0.00079 0.00009 -0.00002 0.00054 0.00042 -0.00022 -0.00014 -0.00074 -0.00065 -0.00035 0.00000 -0.00022 0.00014 0.00035 0.00009 0.00019 -0.00006 -0.00177 0.00117 -0.00212 0.00082 0.00162 -0.00125 0.00187 -0.00101 -0.00277 -0.00282 -0.00281 0.00086 0.00081 0.00082 2.42678 2.38982 2.63081 2.78001 2.78013 2.64036 2.52699 2.65230 2.63987 1.95550 2.71345 2.71416 2.70857 2.70165 2.82048 2.76749 2.64542 2.06602 2.64197 2.06537 2.61682 2.06896 2.06916 2.59287 2.06812 2.09520 2.09283 2.07998 2.09412 2.09404 2.07990 2.76965 2.06244 2.80900 2.07096 2.88783 2.07749 2.08943 2.08958 2.09886 2.09782 2.08639 2.21646 2.24810 1.93855 2.09652 2.11662 2.11694 2.04938 2.19368 2.04139 2.04481 2.01296 2.21939 2.04921 2.11618 2.09751 2.06927 2.10875 2.10014 2.07423 1.96940 2.19735 2.11616 2.11741 2.08901 2.07417 2.12746 2.05607 2.09930 2.11393 2.06406 2.10298 1.95250 1.94496 1.90966 1.88740 1.88395 1.88309 1.94800 1.94976 1.90951 1.88708 1.88335 1.88384 2.10800 2.10925 2.06593 2.12351 2.12946 2.02988 2.13318 2.09768 2.05202 2.15481 2.14615 1.98222 1.89744 1.94050 1.93773 1.90260 1.90079 1.88417 -0.02782 3.13844 3.09703 -0.01990 1.11316 -1.00217 -3.08319 -2.01179 2.15605 0.07504 1.06408 -1.05109 -3.13596 -2.09414 2.07388 -0.01099 0.54396 -2.68775 -2.97715 0.22769 3.12010 0.00359 -0.02677 3.13990 -0.01675 3.12392 3.13054 -0.01198 3.11639 -0.04855 -0.04894 3.06930 3.13314 0.00369 0.01529 -3.11416 3.08601 0.02252 0.03469 -3.02879 -3.12823 0.04171 -0.06889 3.10105 -0.00162 3.11621 3.08320 -0.08215 3.12942 0.05891 0.05222 -3.01829 0.02378 3.08792 -3.09483 -0.03070 0.04445 -3.12618 -3.10911 0.00345 -3.12924 0.00997 0.03940 -3.10458 0.01868 -3.09436 3.08761 -0.02543 -3.13607 0.03201 0.00785 -3.10726 3.10519 -0.06232 -0.06342 3.05226 -0.02549 -2.12005 2.06513 3.11701 1.02245 -1.07555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000044 0.008245 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582991e-06 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 R39 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 21 21 21 19 20 6 15 16 7 8 11 20 34 9 10 12 13 11 14 12 22 13 23 17 24 25 18 26 27 28 29 30 31 32 19 33 19 35 21 36 37 38 1.2843 1.2647 1.3924 1.4711 1.4712 1.3973 1.3373 1.4035 1.3969 1.0348 1.4359 1.4363 1.4333 1.4296 1.4926 1.4645 1.3999 1.0933 1.3981 1.0929 1.3848 1.0948 1.0949 1.3721 1.0944 1.1087 1.1075 1.1007 1.1081 1.1081 1.1007 1.4656 1.0914 1.4864 1.0959 1.5282 1.0993 1.1057 1.1057 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 A62 A63 A64 6 6 15 7 11 11 20 3 3 9 4 4 12 4 4 11 6 6 12 6 6 13 5 5 8 7 7 9 7 7 10 8 8 18 3 3 3 27 27 28 3 3 3 30 30 31 11 11 19 14 14 19 1 1 17 2 2 5 20 20 20 36 36 37 3 3 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 16 8 20 34 34 9 10 10 12 13 13 11 14 14 12 22 22 13 23 23 8 17 17 9 24 24 10 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 35 35 17 18 18 5 21 21 36 37 38 37 38 38 120.2716 120.2145 119.5068 126.9893 128.8025 111.0696 120.1271 121.2795 121.293 117.4138 125.6778 116.9722 117.1607 115.3392 127.1595 117.4116 121.2517 120.1855 118.5502 120.829 120.3322 118.8356 112.8416 125.8964 121.2464 121.3187 119.6886 118.845 121.8924 117.8082 120.2792 121.1197 118.2583 120.4959 111.8622 111.4509 109.4074 108.1467 107.938 107.8927 111.6186 111.7101 109.3987 108.1297 107.9096 107.9314 120.7792 120.8513 118.3693 121.6688 122.0075 116.3045 122.22 120.189 117.5772 123.4584 122.9645 113.5769 108.7108 111.18 111.0197 109.0122 108.9132 107.9588 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 8 8 7 7 20 20 34 34 11 11 34 34 3 3 10 10 3 3 9 9 4 4 13 13 4 4 12 12 4 4 14 14 4 4 11 11 6 6 22 22 6 6 23 23 5 5 8 8 8 8 26 26 11 11 33 33 14 14 35 35 2 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 8 8 11 11 11 11 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 9 10 9 10 27 28 29 27 28 29 30 31 32 30 31 32 12 13 11 14 8 17 8 17 2 21 2 21 12 22 12 22 13 23 13 23 9 24 9 24 10 25 10 25 5 17 5 17 18 26 18 26 7 24 7 24 7 25 7 25 19 33 19 33 19 35 19 35 1 18 1 18 1 17 1 17 36 37 38 36 37 -1.5745 179.8069 177.4504 -1.1682 63.7108 -57.5017 -176.7381 -115.321 123.4665 4.2301 60.9343 -60.2678 -179.7091 -120.0333 118.7645 -0.6767 31.2503 -153.9133 -170.5305 13.0294 178.7607 0.1908 -1.5636 179.8665 -1.0614 179.095 179.2885 -0.5551 178.5693 -2.7429 -2.7604 175.9274 179.4988 0.1649 0.8287 -178.5053 176.786 1.254 1.9583 -173.5737 -179.2077 2.4212 -3.9209 177.708 -0.1166 178.5283 176.6879 -4.6672 179.3318 3.3955 2.9562 -172.9801 1.3572 176.9259 -177.3516 -1.7828 2.5594 -179.109 -178.0968 0.2347 -179.2717 0.5712 2.2699 -177.8871 1.0501 -177.2991 176.8959 -1.4533 -179.5821 1.7669 0.5711 -178.0799 177.8211 -3.4992 -3.7404 174.9393 -1.3021 -121.3086 118.4839 178.5423 58.5358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724898 0.000000 10.009081 10.632490 0.000000 5.390599 4.979165 5.659668 0.000000 4.808438 2.311393 8.354815 2.740923 0.000000 8.755619 9.213600 1.421294 4.242536 6.938653 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13245 0.85921 0.97525 0.83850 1.21663 1.19277 0.99150 0.32784 0.33757 0.30799 1.13243 0.85925 0.97250 0.83640 1.14911 1.22432 1.04393 0.26815 0.35998 0.35639 1.15931 0.83094 0.82452 0.76562 0.92546 1.13505 0.96993 0.07982 0.34761 0.12933 1.15961 0.83041 0.86963 0.76028 0.96181 1.11368 0.88324 -0.05364 0.27465 0.28167 1.15917 0.83110 0.82410 0.75469 0.99210 1.00239 1.11605 0.13574 0.20850 0.42306 1.17441 0.81404 0.76811 0.32289 0.83447 0.81940 0.91832 -0.10709 0.11417 -0.13473 1.17432 0.81407 0.76049 0.37167 0.83730 0.84810 0.91862 -0.05914 0.15688 -0.08069 1.17440 0.81389 0.76634 0.44122 0.89571 0.89716 0.77524 -0.03467 0.13417 0.20496 1.17429 0.81405 0.74712 0.52710 0.92609 0.81738 0.90568 0.06937 0.24176 0.12810 1.17430 0.81407 0.74856 0.51767 0.92999 0.82219 0.89512 0.07454 0.23295 0.12593 1.17441 0.81387 0.76631 0.32965 0.92867 0.83161 0.80523 -0.13811 -0.03103 0.14207 1.17434 0.81398 0.75132 0.54460 0.93384 0.78955 0.91006 0.07545 0.23435 0.16543 1.17436 0.81398 0.75214 0.55786 0.92995 0.79032 0.90531 0.09772 0.21865 0.18824 1.17437 0.81399 0.75809 0.49738 0.95473 0.88991 0.78201 0.13389 -0.00216 0.21022 1.17426 0.81434 0.73390 0.70570 0.91302 0.94927 0.82263 0.19799 0.21385 0.12021 1.17426 0.81434 0.73384 0.70513 0.90559 0.89059 0.88857 0.19225 0.17938 0.15943 1.17429 0.81397 0.74614 0.58261 0.96804 0.88160 0.80272 0.18315 0.11323 0.20531 1.17444 0.81393 0.76063 0.56398 0.90494 0.93708 0.76094 0.04841 0.16778 0.19720 1.17450 0.81385 0.79048 0.32608 0.88521 0.88283 0.75954 0.03347 0.07934 0.14208 1.17452 0.81413 0.79644 0.21889 0.83723 0.89103 0.77023 0.07665 0.05901 0.12705 1.17415 0.81429 0.72502 0.72049 0.95269 0.88413 0.92151 0.26793 0.15994 0.19850 0.51877 0.25043 0.51898 0.25400 0.51643 0.21400 0.51542 0.23201 0.51350 0.21800 0.51252 0.25776 0.51402 0.25044 0.51241 0.25769 0.51410 0.25202 0.51263 0.25778 0.51251 0.25770 0.49648 0.17500 0.48142 0.18014 0.51253 0.23002 0.50359 0.23295 0.50675 0.24759 0.50698 0.24841 10.1505 3.9875 2.3313 11.1520 -126.4529 -122.2284 -120.5186 -13.8283 -13.9961 2.4042 -3.3863 0.8383 2.5480 -13.8283 -13.9961 2.4042 404.2918 51.0891 43.7890 3.6301 101.8835 52.0204 27.7199 25.9466 36.7339 31.8436 -9739.0894 -1740.6952 -777.1352 -189.2927 -345.6638 -315.6118 -439.9691 -134.9016 -416.1219 -2076.9590 -1784.1833 -456.4054 -154.0334 -167.2894 -106.6428 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 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952261 0.000000 10.339903 10.526270 0.000000 5.525221 4.925522 5.675976 0.000000 4.887467 2.344985 8.192743 2.611098 0.000000 9.057401 9.145268 1.392381 4.283910 6.811162 0.000000 6.530245 6.301024 4.282346 1.397324 3.974114 2.890026 0.000000 4.193061 4.424110 6.624179 1.337256 2.413296 5.248553 2.447303 0.000000 7.988617 8.583825 2.465075 3.779598 6.315835 1.435881 2.469819 4.477875 0.000000 8.939686 8.403905 2.465564 3.710455 6.070334 1.436252 2.471918 4.876380 2.454299 0.000000 3.654395 2.974001 8.001536 2.392599 1.403497 6.612761 3.737627 1.492588 5.892645 6.099343 0.000000 6.685527 7.241105 3.744293 2.518505 5.008843 2.471293 1.433267 3.098143 1.399936 2.825144 4.506479 0.000000 7.801465 7.021411 3.739656 2.410037 4.689888 2.464888 1.429587 3.651432 2.814882 1.398109 4.772252 2.443080 0.000000 3.650191 5.458987 6.715342 2.509744 3.751459 5.432700 3.073931 1.464478 4.442062 5.375079 2.526889 3.158961 4.380986 0.000000 10.721498 11.405650 1.471124 6.562356 9.108051 2.483564 5.181359 7.336486 2.880032 3.812282 8.760147 4.279341 4.948173 7.196711 0.000000 11.481633 11.259416 1.471182 6.520545 8.928031 2.482904 5.181945 7.598206 3.811004 2.879197 8.905535 4.953934 4.277153 7.838211 2.541755 0.000000 2.409214 2.948304 9.116641 3.670062 2.483232 7.745360 4.932863 2.507922 6.886812 7.349752 1.384769 5.490580 6.061600 2.889215 9.756456 10.102719 0.000000 2.403857 5.436856 8.001287 3.729298 4.260240 6.754314 4.435409 2.470706 5.688521 6.744276 2.865447 4.443717 5.740040 1.372099 8.375388 9.162545 2.524745 0.000000 1.284255 4.364106 9.171606 4.241259 3.806410 7.861223 5.267370 2.909471 6.848248 7.686183 2.478434 5.511067 6.526865 2.496710 9.635309 10.276600 1.465585 1.486405 0.000000 5.408850 1.264703 9.462287 3.980351 1.396928 8.096172 5.312933 3.773748 7.652771 7.277575 2.525543 6.365702 5.902422 5.030135 10.414048 10.123462 3.090965 5.325295 4.551508 0.000000 6.931650 2.457265 9.620843 4.604737 2.448381 8.319369 5.768552 4.798894 8.101770 7.338326 3.815788 6.948878 6.031482 6.187937 10.694528 10.094529 4.585902 6.678562 6.032534 1.528205 0.000000 8.312322 9.325746 2.720045 4.661062 7.127874 2.198991 3.447587 5.178124 1.093260 3.453698 6.588958 2.148947 3.906730 4.918737 2.531472 4.184138 7.457808 6.031358 7.259757 8.463963 8.988700 0.000000 9.880151 9.032748 2.722595 4.560083 6.740114 2.200616 3.449325 5.779660 3.455022 1.092912 6.914223 3.917848 2.150135 6.355392 4.188098 2.531715 8.203740 7.720318 8.618270 7.857459 7.742238 4.375289 0.000000 5.978910 7.049738 4.616326 2.796628 4.984801 3.452934 2.192557 2.923781 2.153450 3.918033 4.264831 1.094832 3.440022 2.686450 4.895185 5.919525 5.040294 3.798028 4.885823 6.322029 7.090722 2.450811 5.010579 0.000000 7.987560 6.619914 4.629351 2.589419 4.373893 3.458777 2.168664 3.859006 3.909559 2.167341 4.716236 3.429949 1.094945 4.814934 5.928878 4.916870 6.055935 6.111482 6.711299 5.445637 5.388612 5.000910 2.477336 4.339600 0.000000 4.545637 6.480488 5.914447 2.792868 4.610241 4.716195 2.837911 2.204541 3.699037 4.844073 3.513962 2.601136 4.077543 1.094395 6.310842 7.082593 3.981186 2.145793 3.493505 5.951479 6.991521 4.108496 5.844495 2.211651 4.692266 0.000000 10.642359 11.287885 2.146660 6.597515 9.047561 2.845266 5.268643 7.337639 2.906003 4.198925 8.709598 4.242475 5.199101 7.229281 1.108704 3.260321 9.680331 8.372479 9.576074 10.321237 10.607750 2.344408 4.686027 4.710315 6.210686 6.419080 0.000000 10.237170 11.377698 2.140631 6.519391 9.104439 2.796932 5.182327 7.129110 2.838336 4.161233 8.597945 4.153868 5.148251 6.779396 1.107463 3.304706 9.488333 7.872019 9.213829 10.457885 10.882552 2.318351 4.670757 4.642213 6.169968 5.808834 1.794583 0.000000 11.797613 12.442086 2.109940 7.586916 10.131114 3.385547 6.194915 8.398606 3.963451 4.574970 9.821488 5.361487 5.822848 8.263136 1.100698 2.574295 10.835174 9.439475 10.714644 11.423962 11.640568 3.619614 4.734788 5.995273 6.737466 7.356620 1.786747 1.785229 0.000000 11.436205 11.206455 2.143275 6.499160 8.881384 2.821673 5.223323 7.567009 4.190842 2.866895 8.861146 5.185805 4.197773 7.801796 3.286595 1.108141 10.055811 9.118650 10.231933 10.071915 10.041573 4.700918 2.319824 6.202861 4.701318 7.039955 4.154003 3.790790 3.331222 0.000000 11.701848 11.026765 2.144360 6.493133 8.736942 2.818596 5.228464 7.673858 4.165813 2.874690 8.878186 5.173830 4.195901 8.104867 3.279778 1.108084 10.142131 9.460231 10.462706 9.845501 9.667868 4.647014 2.341518 6.165575 4.699156 7.464773 3.724148 4.172575 3.360246 1.794437 0.000000 12.392528 12.325572 2.109856 7.557676 9.992726 3.385637 6.196578 8.595973 4.574546 3.963288 9.932276 5.828413 5.360040 8.749441 2.572779 1.100665 11.101969 10.045912 11.211640 11.197135 11.172220 4.731418 3.619636 6.724608 6.017508 7.938335 3.308157 3.378703 2.130049 1.785942 1.786143 0.000000 2.671899 2.281008 10.105217 4.549286 2.774590 8.724260 5.873518 3.505318 7.900756 8.256275 2.158432 6.501015 6.927918 3.980203 10.778415 11.051510 1.091407 3.511179 2.204353 2.854568 4.377182 8.484521 9.065484 6.059372 6.813955 5.072082 10.675406 10.544758 11.856734 11.001632 11.031494 12.067848 0.000000 5.670813 3.260962 7.361834 2.030074 1.034826 6.000060 3.267078 2.390534 5.655113 5.165179 2.021121 4.442507 3.791508 3.849406 8.358249 8.015800 3.324474 4.651869 4.495339 2.115042 2.577675 6.543123 5.781294 4.617103 3.413739 4.515465 8.326492 8.436260 9.349209 7.972594 7.774739 9.089655 3.768298 0.000000 2.621827 6.439667 8.344612 4.659873 5.353602 7.192315 5.173128 3.479388 6.064721 7.338665 3.957890 4.962306 6.466383 2.162773 8.568673 9.560552 3.495778 1.095883 2.203191 6.397830 7.767040 6.257111 8.328056 4.248087 6.925829 2.508480 8.590296 7.942371 9.604519 9.509473 9.964311 10.375555 4.388443 5.729131 0.000000 7.429332 2.569196 10.703369 5.675339 3.367542 9.409174 6.860163 5.771940 9.182035 8.421674 4.650743 8.017993 7.124561 7.112510 11.774766 11.156400 5.201110 7.473801 6.666625 2.149831 1.099321 10.052260 8.796495 8.113434 6.458056 7.971184 11.664638 11.971303 12.718701 11.103524 10.697494 12.231163 4.777362 3.646085 8.547180 0.000000 7.374285 3.188790 9.136070 4.491858 2.739796 7.879637 5.503992 4.874410 7.686025 6.944727 4.097273 6.614574 5.719532 6.303946 10.187066 9.600957 5.008499 6.922718 6.407298 2.186065 1.105668 8.545973 7.343759 6.783857 5.145954 7.032438 10.022343 10.461379 11.115360 9.650593 9.098884 10.653226 4.923578 2.598856 8.017680 1.795255 0.000000 7.356374 3.172311 9.358663 4.556691 2.760165 8.086432 5.640427 4.910137 8.028457 6.975943 4.106800 6.944609 5.690541 6.309538 10.527617 9.710160 5.001093 6.907885 6.395494 2.184102 1.105742 8.989872 7.264506 7.231725 4.899146 7.021269 10.547480 10.725139 11.430553 9.554199 9.286235 10.800238 4.908429 2.642203 7.981917 1.794209 1.788601 0.000000 0.5533352 0.1309650 0.1082572 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= 231 231 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10624 LenP2D= 33573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.957240493255 -932.968910434971 -0.011669941716 -932.484003605400 0.484906829571 -933.105356233106 -0.621352627705 -933.223996404733 -0.118640171628 -933.264967615161 -0.040971210427 -933.353894607054 -0.088926991893 -933.355063303908 -0.001168696855 -933.356843008195 -0.001779704287 -933.356968289444 -0.000125281249 -933.356980888335 -0.000012598891 -933.356987767794 -0.000006879458 -933.357089357415 -0.000101589621 -933.357092882842 -0.000003525428 -933.357086008974 0.000006873868 -933.357093684657 -0.000007675682 -933.357094060241 -0.000000375584 -933.357094063560 -0.000000003320 -933.357094063684 -0.000000000124 -933.357094063709 -0.000000000025 -933.357094063729 -0.000000000020 -933.357094064 21 9.295978243524e+02 -5.213213865271e+03 1.831030652371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99350126e+00 1.56880820e+00 9.17217480e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 -0.062079557 -0.050619650 -0.043001724 -0.065202614 -0.030856862 -0.019643150 0.007312564 0.020045458 -0.009872460 0.020313211 0.018371753 0.016447696 -0.000283519 0.000898703 -0.002109251 0.015749813 -0.011172945 0.004204972 -0.023720063 0.004129381 0.001923968 -0.031265218 -0.018831619 -0.011623537 0.005119364 -0.001572407 -0.005549403 0.004564385 0.002279653 0.005882458 0.024199771 0.020113982 0.013863913 -0.003579748 -0.004474112 -0.005575881 -0.001353847 0.005689180 0.002437745 0.027239343 0.023336210 0.012666481 -0.001121657 -0.013980266 0.005666360 -0.000964287 -0.012796284 0.007499835 -0.033152789 -0.016506072 -0.011985466 -0.024269269 -0.016845723 -0.010690883 0.066300867 0.045695880 0.041011385 0.068408685 0.019156752 0.014751907 -0.008595703 0.016622999 0.006827818 -0.000183016 -0.000156095 -0.002366522 -0.000212908 0.000937724 0.001965477 -0.001921388 0.000065267 -0.002379769 -0.002403663 0.001140669 0.000561536 0.001402986 -0.001414226 -0.001006560 -0.001851825 0.005757890 -0.002518675 0.002326987 0.001279423 0.000058045 -0.000201080 0.000643104 0.001660923 0.002465425 0.000727964 -0.001193863 -0.001802916 0.005500577 -0.002915792 -0.000253481 -0.000895741 -0.001475752 0.007352372 0.000636272 0.000454563 0.000506224 -0.005466973 -0.002689244 0.002224029 -0.003618015 -0.000457466 0.000757094 -0.002908860 -0.001241249 0.004328226 0.000922153 -0.002860302 0.003847202 -0.001835141 0.003271867 0.068408685 0.018214929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.383571553838 -933.383615716305 -0.000044162467 -933.383614841154 0.000000875150 -933.383615840496 -0.000000999342 -933.383615921937 -0.000000081440 -933.383616055826 -0.000000133889 -933.383616060573 -0.000000004748 -933.383616060727 -0.000000000154 -933.383616060773 -0.000000000046 -933.383616060799 -0.000000000025 -933.383616061 10 9.288399589384e+02 -5.196749462491e+03 1.823218785528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737148 -18.730546 -14.056158 -14.033792 -14.020674 -10.006347 -9.973089 -9.967895 -9.967231 -9.962269 -9.954958 -9.954876 -9.952691 -9.926793 -9.924870 -9.924374 -9.923811 -9.922965 -9.916337 -9.901647 -9.894480 -0.950109 -0.916361 -0.897453 -0.884322 -0.849970 -0.785522 -0.755764 -0.705460 -0.704052 -0.697274 -0.682498 -0.663547 -0.646703 -0.605480 -0.583272 -0.568627 -0.556010 -0.529417 -0.515018 -0.501834 -0.482657 -0.465577 -0.458264 -0.441676 -0.426936 -0.424677 -0.418524 -0.409434 -0.404745 -0.399504 -0.396380 -0.390427 -0.389378 -0.381394 -0.373161 -0.365508 -0.362367 -0.359662 -0.354775 -0.343080 -0.335723 -0.332162 -0.326387 -0.323538 -0.313092 -0.290236 -0.271212 -0.247534 -0.237325 -0.233296 -0.202442 -0.201902 -0.182915 -0.180408 -0.131214 -0.055978 -0.049998 -0.041243 -0.005920 0.007519 0.045161 0.058901 0.071898 0.073594 0.077395 0.087439 0.102664 0.105811 0.107376 0.112916 0.115643 0.118535 0.132942 0.133787 0.140486 0.151575 0.156568 0.160052 0.160732 0.166802 0.169607 0.174531 0.181744 0.185575 0.191880 0.192231 0.197107 0.208757 0.213510 0.225271 0.233694 0.240970 0.251295 0.258595 0.269944 0.275396 0.277152 0.286082 0.291589 0.296466 0.300488 0.302438 0.304545 0.308103 0.312813 0.316294 0.326380 0.328771 0.333781 0.337965 0.347809 0.353478 0.357530 0.365130 0.369113 0.373663 0.377660 0.382177 0.383281 0.388530 0.393314 0.405036 0.411579 0.416486 0.416604 0.427749 0.433257 0.443400 0.447299 0.449143 0.463594 0.482791 0.483824 0.498350 0.508713 0.511272 0.520731 0.521482 0.546259 0.557123 0.574094 0.583837 0.591783 0.609180 0.619989 0.631582 0.639740 0.645821 0.661691 0.670492 0.692216 0.702022 0.710381 0.724070 0.735141 0.762205 0.769317 0.780525 0.789661 0.804309 0.819149 0.839544 0.869652 0.886386 0.889837 0.900330 0.914694 0.931685 0.954216 0.959141 0.969045 0.973877 0.990364 1.001977 1.016909 1.033614 1.046877 1.052771 1.064331 1.070708 1.080949 1.092536 1.101794 1.106777 1.123003 1.130523 1.142431 1.175336 1.199710 1.230653 1.256248 1.282651 1.295257 1.345924 1.355971 1.405721 1.452376 1.471840 1.510829 1.567438 1.658793 1.726871 22.271786 22.323815 22.415289 22.501227 22.544132 22.549700 22.553797 22.555300 22.565415 22.609221 22.614017 22.647606 22.689100 22.710626 22.752028 22.762657 31.500580 31.520931 31.574100 41.542907 41.577582 29.117436 29.117597 22.047280 22.043679 22.045040 15.958694 15.957062 15.954750 15.956360 15.955255 15.957614 15.957745 15.955763 15.954202 15.953972 15.954381 15.954198 15.954659 15.954072 15.954930 15.952841 2.454033 2.594186 1.835708 1.934710 2.088558 1.587279 1.635495 1.507464 1.655451 1.647530 1.540093 1.596140 1.655173 1.759133 1.520133 1.504538 1.674178 1.388151 1.601124 1.199625 1.506625 1.455036 1.535561 1.010229 1.610754 1.273674 1.384410 1.292269 1.250362 1.233008 1.357475 0.999886 1.267242 1.302823 1.187582 1.175127 1.603461 1.326832 1.083073 2.052657 1.762170 1.389042 1.540858 1.637835 1.499914 1.466139 1.567482 1.146038 1.584246 1.786176 2.199691 1.866669 2.074520 1.954883 1.818019 1.378143 1.781487 1.644575 1.837301 2.028920 1.474928 1.169787 1.247498 1.274386 1.164707 1.688642 1.339424 1.324136 1.719408 1.419832 1.306437 0.779488 1.197296 1.245981 1.299903 1.444499 1.384327 1.472931 1.525740 1.617392 1.530723 1.288804 1.202524 1.386377 1.529029 1.336928 1.793655 1.752759 1.412079 1.600435 2.046935 1.913337 1.256713 1.312854 1.757882 1.374726 1.622445 1.845363 1.878265 1.462144 1.809511 1.190229 1.460118 1.764933 1.309135 1.614753 1.486985 1.524292 1.707630 1.948842 1.926623 1.914241 1.858102 1.648532 1.897242 1.769864 1.788957 1.934489 1.794644 2.396700 1.798575 1.690452 1.707595 2.101412 2.162682 1.996324 1.946975 1.948363 2.118977 2.596221 2.122225 2.210249 2.063744 1.836808 2.370384 3.183090 1.800772 1.968398 2.233257 2.246866 2.385765 2.258199 2.916038 2.492820 2.549867 2.177954 2.279379 2.057163 2.376153 2.755360 2.248462 2.433219 2.085758 2.333125 2.364978 2.589645 2.476141 2.536570 2.587221 2.479981 3.082035 2.565424 2.752943 2.846903 2.717277 2.729095 2.815418 2.785372 2.917631 2.813989 2.940595 2.891363 2.906584 2.695698 2.995257 2.547304 2.977293 2.560785 2.728016 2.731396 2.642682 2.875356 2.835853 2.764900 2.711022 2.792726 2.634159 2.770554 2.841604 2.898999 2.714705 2.647405 2.787301 2.791739 2.811933 3.261286 3.289045 3.375057 3.894215 4.189752 5.061864 5.176151 57.413313 57.414902 57.405368 57.391077 57.396657 57.403202 57.402385 57.406761 57.414316 57.389054 57.387105 57.397536 57.402375 57.400492 57.381765 57.382270 80.073126 80.070125 80.066044 105.846742 105.842385 9.288399589384D+02 PT6187.300S 2017-12-10T01:36:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O 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 -0.179703 -0.202467 -0.167587 -0.081337 -0.446900 0.475999 0.258386 -0.068436 -0.350948 -0.335313 0.377306 -0.392928 -0.428542 -0.212427 -0.645168 -0.643384 -0.471045 -0.329333 0.112614 0.234820 -0.818647 0.230808 0.227023 0.269576 0.252564 0.268498 0.229717 0.235543 0.229890 0.233882 0.229595 0.229798 0.328516 0.338447 0.257450 0.263464 0.245659 0.244611 0.00000 -10.00635 -9.97309 -9.96789 -9.96723 -9.96227 -9.95496 -9.95488 -9.95269 -9.92679 -9.92487 -9.92437 -9.92381 -9.92296 -9.91634 -9.90165 -9.89448 -0.95011 -0.91636 -0.89745 -0.88432 -0.84997 -0.78552 -0.75576 -0.70546 -0.70405 -0.69727 -0.68250 -0.66355 -0.64670 -0.60548 -0.58327 -0.56863 -0.55601 -0.52942 -0.51502 -0.50183 -0.48266 -0.46558 -0.45826 -0.44168 -0.42694 -0.42468 -0.41852 -0.40943 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13257 0.85911 0.97853 0.87097 1.19693 1.17100 0.97922 0.34605 0.35763 0.34622 1.13253 0.85919 0.97481 0.86247 1.08268 1.24234 1.04961 0.25865 0.40586 0.37688 1.15909 0.83119 0.81035 0.70588 0.94674 1.13502 1.00668 0.07859 0.32818 0.14586 1.15960 0.83043 0.86693 0.76600 0.96677 1.05963 0.92930 -0.02084 0.27720 0.29293 1.15914 0.83109 0.82618 0.74070 1.01436 1.00427 1.10853 0.13692 0.18477 0.40771 1.17442 0.81409 0.76753 0.32707 0.83233 0.82547 0.90651 -0.08800 0.10617 -0.07735 1.17433 0.81412 0.76046 0.37607 0.84490 0.84901 0.90216 -0.01818 0.12548 -0.05276 1.17437 0.81393 0.76338 0.43513 0.89225 0.88418 0.79472 -0.04776 0.09669 0.17673 1.17432 0.81407 0.74634 0.54609 0.92133 0.82197 0.89077 0.05237 0.23925 0.14318 1.17432 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0.21857 0.51348 0.23652 0.51435 0.22162 0.50998 0.25008 0.51033 0.24603 0.51276 0.26339 0.51010 0.24828 0.51009 0.24838 0.51277 0.26392 0.50061 0.16986 0.47421 0.17453 0.51009 0.23573 0.50526 0.23061 0.50516 0.25780 0.50497 0.25751 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 38 O 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 -0.238240 -0.245027 -0.147595 -0.127942 -0.413656 0.411777 0.224414 0.016356 -0.349699 -0.325089 0.342041 -0.352817 -0.400186 -0.233968 -0.644553 -0.644125 -0.465448 -0.343071 0.174067 0.200315 -0.793164 0.243578 0.244051 0.266389 0.250005 0.264033 0.239941 0.243640 0.223856 0.241619 0.241531 0.223313 0.329521 0.351257 0.254180 0.264126 0.237044 0.237526 0.00000 5.62537858e+00 1.46869467e+00 8.73142063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.2983 3.7330 2.2193 14.9433 -126.1878 -126.0757 -120.7427 -14.7073 -12.0017 2.6415 -1.8524 -1.7403 3.5927 -14.7073 -12.0017 2.6415 554.1011 57.0905 43.1998 41.3242 90.4415 61.0539 33.2233 23.8940 39.4292 38.8988 -9453.6721 -1946.9299 -790.0130 -340.3235 -337.7060 -497.2985 -488.5751 -173.1261 -463.3068 -2203.7124 -1764.6559 -476.6880 -198.3173 -174.0140 -146.7433 0 -933.3836161 5.169E-9 7.383E-5 -1.3772162,-1.2938589,2.6710751,-10.9344907,-8.9229893,1.9639103 C01 [X(C16H17N3O2)] 5.6253786 1.4686947 0.8731421 @ 0.000060607 0.000003205 0.000174499 0.000060735 -0.000051781 0.000169807 -0.000032469 -0.000075768 0.000019320 -0.000019021 -0.000058542 0.000035696 0.000049653 -0.000067959 0.000078064 0.000129383 -0.000011802 0.000007867 -0.000126146 -0.000004145 -0.000014933 0.000005053 0.000085493 -0.000082707 -0.000039044 -0.000026973 -0.000003248 -0.000033165 -0.000013675 0.000029577 0.000053730 -0.000052317 0.000086094 0.000054484 -0.000013991 0.000015371 0.000067406 0.000025003 0.000004846 -0.000015194 -0.000003514 -0.000000390 -0.000028160 -0.000002721 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AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225412 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7765.inp" -scrdir="/scratch/" chk=000225412-Freq.chk nprocshared=4 mem=3GB #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 000225412 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 16 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 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 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 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| 0.000420 0.000080 0.112272 0.020044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3070632816 244 572 244 75 75 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 38 38 38 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 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952261 0.000000 10.339903 10.526270 0.000000 5.525222 4.925523 5.675975 0.000000 4.887467 2.344985 8.192743 2.611098 0.000000 9.057401 9.145269 1.392380 4.283910 6.811162 0.000000 6.530246 6.301024 4.282346 1.397324 3.974114 2.890026 0.000000 4.193062 4.424111 6.624179 1.337257 2.413296 5.248554 2.447304 0.000000 7.988618 8.583826 2.465075 3.779598 6.315835 1.435882 2.469820 4.477876 0.000000 8.939686 8.403905 2.465564 3.710455 6.070334 1.436252 2.471917 4.876379 2.454299 0.000000 3.654396 2.974001 8.001535 2.392599 1.403497 6.612761 3.737627 1.492587 5.892645 6.099342 0.000000 6.685527 7.241105 3.744293 2.518505 5.008843 2.471293 1.433267 3.098143 1.399936 2.825143 4.506478 0.000000 7.801466 7.021411 3.739655 2.410037 4.689888 2.464888 1.429587 3.651432 2.814882 1.398108 4.772252 2.443080 0.000000 3.650191 5.458987 6.715341 2.509745 3.751459 5.432700 3.073931 1.464478 4.442062 5.375078 2.526889 3.158961 4.380986 0.000000 10.721498 11.405651 1.471124 6.562356 9.108052 2.483564 5.181360 7.336487 2.880033 3.812282 8.760148 4.279342 4.948173 7.196711 0.000000 11.481633 11.259417 1.471182 6.520544 8.928031 2.482904 5.181945 7.598206 3.811004 2.879197 8.905535 4.953934 4.277153 7.838211 2.541756 0.000000 2.409214 2.948305 9.116641 3.670063 2.483232 7.745360 4.932863 2.507922 6.886812 7.349752 1.384769 5.490580 6.061600 2.889215 9.756457 10.102720 0.000000 2.403857 5.436856 8.001287 3.729299 4.260240 6.754314 4.435409 2.470706 5.688521 6.744275 2.865447 4.443717 5.740041 1.372099 8.375388 9.162545 2.524745 0.000000 1.284255 4.364107 9.171606 4.241260 3.806410 7.861223 5.267371 2.909471 6.848248 7.686182 2.478435 5.511068 6.526866 2.496710 9.635310 10.276600 1.465585 1.486405 0.000000 5.408851 1.264703 9.462287 3.980351 1.396928 8.096173 5.312934 3.773749 7.652772 7.277575 2.525543 6.365702 5.902423 5.030134 10.414049 10.123463 3.090965 5.325295 4.551508 0.000000 6.931651 2.457266 9.620843 4.604737 2.448381 8.319369 5.768552 4.798894 8.101770 7.338326 3.815789 6.948877 6.031482 6.187937 10.694529 10.094529 4.585903 6.678562 6.032534 1.528206 0.000000 8.312323 9.325746 2.720045 4.661062 7.127874 2.198991 3.447588 5.178124 1.093260 3.453697 6.588958 2.148947 3.906730 4.918737 2.531472 4.184138 7.457808 6.031358 7.259757 8.463964 8.988700 0.000000 9.880152 9.032748 2.722596 4.560083 6.740114 2.200617 3.449325 5.779660 3.455022 1.092913 6.914223 3.917848 2.150134 6.355393 4.188099 2.531715 8.203740 7.720318 8.618271 7.857460 7.742238 4.375290 0.000000 5.978910 7.049738 4.616326 2.796628 4.984801 3.452934 2.192557 2.923781 2.153450 3.918032 4.264831 1.094832 3.440023 2.686450 4.895185 5.919525 5.040294 3.798028 4.885823 6.322030 7.090722 2.450811 5.010580 0.000000 7.987560 6.619915 4.629350 2.589419 4.373894 3.458777 2.168664 3.859006 3.909559 2.167341 4.716236 3.429948 1.094944 4.814934 5.928878 4.916869 6.055935 6.111482 6.711300 5.445638 5.388612 5.000910 2.477336 4.339600 0.000000 4.545637 6.480488 5.914447 2.792869 4.610241 4.716196 2.837912 2.204541 3.699038 4.844073 3.513962 2.601137 4.077544 1.094395 6.310842 7.082593 3.981186 2.145793 3.493505 5.951479 6.991521 4.108497 5.844496 2.211652 4.692266 0.000000 10.642359 11.287885 2.146660 6.597514 9.047560 2.845266 5.268643 7.337639 2.906002 4.198925 8.709598 4.242474 5.199100 7.229281 1.108704 3.260321 9.680331 8.372479 9.576074 10.321237 10.607749 2.344407 4.686028 4.710314 6.210685 6.419080 0.000000 10.237171 11.377698 2.140631 6.519391 9.104440 2.796932 5.182328 7.129111 2.838336 4.161233 8.597944 4.153868 5.148251 6.779397 1.107463 3.304706 9.488333 7.872019 9.213830 10.457886 10.882552 2.318351 4.670757 4.642213 6.169968 5.808835 1.794583 0.000000 11.797613 12.442086 2.109940 7.586916 10.131114 3.385547 6.194915 8.398606 3.963450 4.574970 9.821488 5.361487 5.822847 8.263135 1.100698 2.574295 10.835173 9.439475 10.714645 11.423962 11.640567 3.619614 4.734788 5.995273 6.737465 7.356620 1.786748 1.785228 0.000000 11.436205 11.206456 2.143274 6.499160 8.881384 2.821672 5.223322 7.567009 4.190841 2.866895 8.861146 5.185804 4.197772 7.801796 3.286595 1.108140 10.055811 9.118650 10.231933 10.071916 10.041573 4.700917 2.319824 6.202861 4.701317 7.039956 4.154002 3.790789 3.331221 0.000000 11.701848 11.026765 2.144360 6.493132 8.736942 2.818595 5.228464 7.673857 4.165812 2.874690 8.878185 5.173829 4.195901 8.104867 3.279779 1.108084 10.142131 9.460230 10.462706 9.845501 9.667868 4.647013 2.341517 6.165574 4.699155 7.464773 3.724148 4.172575 3.360246 1.794437 0.000000 12.392528 12.325572 2.109856 7.557675 9.992726 3.385636 6.196578 8.595973 4.574546 3.963288 9.932275 5.828413 5.360040 8.749442 2.572779 1.100665 11.101969 10.045912 11.211641 11.197136 11.172220 4.731418 3.619636 6.724608 6.017508 7.938336 3.308157 3.378702 2.130049 1.785942 1.786144 0.000000 2.671899 2.281008 10.105216 4.549286 2.774590 8.724260 5.873518 3.505318 7.900756 8.256274 2.158432 6.501015 6.927918 3.980203 10.778415 11.051510 1.091407 3.511179 2.204353 2.854567 4.377182 8.484521 9.065484 6.059372 6.813955 5.072082 10.675405 10.544758 11.856733 11.001632 11.031493 12.067847 0.000000 5.670813 3.260963 7.361834 2.030073 1.034826 6.000060 3.267077 2.390534 5.655113 5.165179 2.021121 4.442507 3.791508 3.849405 8.358250 8.015800 3.324474 4.651869 4.495340 2.115042 2.577676 6.543123 5.781294 4.617102 3.413739 4.515465 8.326492 8.436260 9.349209 7.972593 7.774738 9.089655 3.768298 0.000000 2.621828 6.439668 8.344611 4.659874 5.353602 7.192316 5.173129 3.479388 6.064721 7.338664 3.957891 4.962306 6.466383 2.162773 8.568673 9.560552 3.495779 1.095884 2.203191 6.397830 7.767041 6.257111 8.328056 4.248087 6.925829 2.508479 8.590296 7.942371 9.604518 9.509473 9.964310 10.375555 4.388443 5.729132 0.000000 7.429333 2.569196 10.703369 5.675338 3.367542 9.409174 6.860162 5.771940 9.182035 8.421673 4.650743 8.017993 7.124561 7.112509 11.774767 11.156400 5.201110 7.473801 6.666625 2.149830 1.099320 10.052260 8.796495 8.113433 6.458057 7.971184 11.664637 11.971303 12.718700 11.103524 10.697494 12.231163 4.777362 3.646085 8.547180 0.000000 7.374285 3.188790 9.136070 4.491858 2.739796 7.879637 5.503992 4.874411 7.686025 6.944727 4.097273 6.614574 5.719532 6.303945 10.187066 9.600958 5.008499 6.922718 6.407298 2.186066 1.105668 8.545973 7.343759 6.783857 5.145955 7.032439 10.022342 10.461380 11.115360 9.650593 9.098883 10.653226 4.923578 2.598856 8.017680 1.795255 0.000000 7.356374 3.172311 9.358662 4.556691 2.760164 8.086432 5.640426 4.910137 8.028457 6.975943 4.106799 6.944608 5.690541 6.309538 10.527618 9.710160 5.001093 6.907884 6.395494 2.184102 1.105742 8.989872 7.264505 7.231725 4.899146 7.021269 10.547479 10.725139 11.430552 9.554199 9.286234 10.800238 4.908428 2.642203 7.981917 1.794209 1.788602 0.000000 C16H17N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,15,16,12,13,9,10,18,14,17,20,7,6,19,8,11,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:38O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s6;s6;s5s8;s7s9;s7s10;s8;s3;s3;s11;s14;s1s17s18;s2s5;s20;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s5;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533352 0.1309650 0.1082572 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= 12880 NPrTT= 66195 LenC2= 10624 LenP2D= 33573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.971501011381 -932.969962365311 0.001538646070 -932.706231628891 0.263730736420 -931.754559081669 0.951672547222 -931.754653776781 -0.000094695112 -931.465772921723 0.288880855058 -932.087194036292 -0.621421114569 -926.575526186514 5.511667849778 -932.834379032950 -6.258852846436 -933.204660317161 -0.370281284210 -933.259064638864 -0.054404321703 -933.353625121243 -0.094560482379 -933.378354039281 -0.024728918038 -933.382059831733 -0.003705792452 -933.383259733086 -0.001199901353 -933.383564815746 -0.000305082660 -933.383603101005 -0.000038285260 -933.383615569686 -0.000012468681 -933.383616303317 -0.000000733630 -933.383616353002 -0.000000049686 -933.383616357222 -0.000000004220 -933.383616358379 -0.000000001157 -933.383616358481 -0.000000000101 -933.383616358455 0.000000000026 -933.383616358734 -0.000000000279 -933.383616359 25 9.288398977527e+02 -5.196749367013e+03 1.823218789619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 6.24D+03 5.80D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.54D+03 5.74D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.88D+00 2.23D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.31D-03 5.69D-03. 85 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.07D-06 7.02D-05. 13 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.16D-10 7.12D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D-14 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 535.025 -65.200 238.200 -5.113 -8.756 105.655 1606.762 -454.965 615.750 -28.691 -24.734 175.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4181.500S 2017-12-10T01:53:53.000+01:00 -18.73715 -18.73055 -14.05615 -14.03379 -14.02066 -10.00635 -9.97309 -9.96789 -9.96723 -9.96228 -9.95496 -9.95487 -9.95269 -9.92679 -9.92487 -9.92438 -9.92382 -9.92297 -9.91633 -9.90165 -9.89449 -0.95011 -0.91636 -0.89745 -0.88432 -0.84997 -0.78553 -0.75576 -0.70546 -0.70405 -0.69727 -0.68250 -0.66355 -0.64670 -0.60548 -0.58327 -0.56863 -0.55601 -0.52942 -0.51502 -0.50184 -0.48266 -0.46557 -0.45826 -0.44167 -0.42694 -0.42468 -0.41852 -0.40943 -0.40475 -0.39950 -0.39638 -0.39043 -0.38938 -0.38139 -0.37316 -0.36550 -0.36237 -0.35966 -0.35478 -0.34308 -0.33572 -0.33216 -0.32639 -0.32354 -0.31309 -0.29024 -0.27121 -0.24753 -0.23732 -0.23329 -0.20245 -0.20190 -0.18291 -0.18041 -0.13121 -0.05598 -0.05000 -0.04124 -0.00592 0.00752 0.04516 0.05890 0.07190 0.07359 0.07739 0.08744 0.10267 0.10581 0.10738 0.11292 0.11564 0.11853 0.13295 0.13379 0.14049 0.15159 0.15658 0.16005 0.16074 0.16680 0.16962 0.17454 0.18175 0.18557 0.19188 0.19225 0.19710 0.20875 0.21352 0.22524 0.23369 0.24097 0.25130 0.25860 0.26995 0.27538 0.27715 0.28609 0.29159 0.29648 0.30049 0.30245 0.30454 0.30809 0.31284 0.31632 0.32638 0.32878 0.33377 0.33795 0.34782 0.35349 0.35752 0.36514 0.36911 0.37368 0.37770 0.38218 0.38330 0.38854 0.39330 0.40503 0.41156 0.41649 0.41660 0.42778 0.43325 0.44340 0.44730 0.44913 0.46360 0.48281 0.48384 0.49839 0.50871 0.51128 0.52075 0.52146 0.54625 0.55712 0.57409 0.58384 0.59178 0.60919 0.61998 0.63159 0.63975 0.64580 0.66167 0.67050 0.69222 0.70204 0.71041 0.72406 0.73514 0.76220 0.76932 0.78049 0.78965 0.80432 0.81915 0.83955 0.86965 0.88639 0.88984 0.90033 0.91470 0.93170 0.95422 0.95913 0.96905 0.97387 0.99037 1.00199 1.01693 1.03362 1.04689 1.05278 1.06433 1.07072 1.08095 1.09253 1.10181 1.10678 1.12301 1.13053 1.14243 1.17532 1.19975 1.23067 1.25624 1.28266 1.29528 1.34592 1.35599 1.40569 1.45237 1.47185 1.51085 1.56744 1.65881 1.72688 22.27179 22.32381 22.41529 22.50123 22.54413 22.54970 22.55380 22.55530 22.56541 22.60922 22.61402 22.64760 22.68910 22.71062 22.75203 22.76266 31.50059 31.52094 31.57410 41.54290 41.57758 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 38 O 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 -0.238259 -0.245006 -0.147627 -0.128001 -0.413612 0.411864 0.224484 0.016363 -0.349655 -0.325253 0.341686 -0.352888 -0.400112 -0.233938 -0.644503 -0.644102 -0.465131 -0.343012 0.174160 0.200254 -0.793115 0.243585 0.244055 0.266392 0.249974 0.264017 0.239931 0.243635 0.223849 0.241605 0.241527 0.223317 0.329468 0.351235 0.254151 0.264111 0.237041 0.237513 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 21 O O N N N C C C C C C C C C C C C C C C C -0.238259 -0.245006 -0.147627 -0.128001 -0.062377 0.411864 0.224484 0.016363 -0.106070 -0.081198 0.341686 -0.086496 -0.150138 0.030078 0.062912 0.062346 -0.135663 -0.088862 0.174160 0.200254 -0.054450 0.00000 -5.72612234e+00 1.33169107e+00 -3.94330120e-02 5.35024522e+02 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