Gaussian 09 GINC-KIMIK2070 CBGUSER 000097693 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.14479999999986 0 1 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31436.inp" -scrdir="/scratch/" chk=000097693.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097693 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 16 16 19 20 12 28 14 32 14 15 11 15 23 15 17 27 16 19 29 17 20 18 19 18 20 12 14 21 13 22 24 25 26 17 18 30 31 1.4268 0.972 1.358 0.981 1.2246 1.2287 1.4521 1.3946 1.0156 1.3977 1.4145 1.0167 1.3658 1.3699 1.0115 1.342 1.3544 1.3715 1.316 1.3548 1.3505 1.5357 1.5182 1.0966 1.5228 1.0966 1.0941 1.0956 1.0952 1.3708 1.3885 1.0807 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 11 11 15 15 15 17 16 16 19 17 18 18 5 5 5 12 12 14 1 1 1 11 11 13 12 12 12 24 24 25 2 2 3 4 4 5 7 7 17 6 6 8 9 9 10 7 7 9 8 8 10 1 2 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 32 15 23 23 17 27 27 19 29 29 20 19 20 12 14 21 14 21 21 11 13 22 13 22 22 24 25 26 25 26 26 3 11 11 5 6 6 17 18 18 8 16 16 10 16 16 9 30 30 10 31 31 107.8595 111.8751 122.8274 118.3661 118.5028 127.8583 116.5335 115.608 107.401 126.5117 126.0872 116.7229 104.6512 112.3912 109.3939 107.78 108.008 112.7541 110.3057 108.4582 110.7346 107.9129 106.9175 113.3175 109.1457 108.5931 111.2855 110.1044 111.6991 108.4261 108.9131 106.2342 122.7444 112.3928 124.8595 123.3724 126.6003 110.0273 135.2324 104.6694 120.0982 120.1547 120.5962 119.2491 126.1703 111.1207 122.709 112.1577 121.8623 125.98 128.8296 115.5137 115.6568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 32 32 15 15 15 23 23 23 11 11 23 23 17 17 27 27 15 15 27 27 19 19 29 29 16 16 29 29 20 20 17 17 19 19 18 18 20 20 18 18 5 5 5 14 14 14 21 21 21 5 5 12 12 21 21 1 1 1 11 11 11 22 22 22 7 7 18 18 7 7 17 17 1 1 1 2 2 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 20 20 18 18 19 19 18 18 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 11 13 22 3 11 12 14 21 12 14 21 4 6 4 6 4 5 4 5 8 16 8 16 17 18 17 18 9 30 9 30 6 16 10 31 10 16 7 30 9 16 8 31 1 13 22 1 13 22 1 13 22 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 6 8 6 8 9 10 9 10 63.0797 -172.3675 -55.7161 -0.2576 -179.6279 149.7618 -87.3157 29.6762 -36.6685 86.2539 -156.7541 -0.0272 179.9927 -173.5885 6.4314 -0.0021 179.9772 -179.8571 0.1223 0.0748 -179.9542 179.9308 -0.0981 -179.9962 0.0027 0.0018 -179.9992 -0.0033 179.9928 179.9986 -0.0053 179.9649 -0.0065 -0.0032 -179.9903 179.9817 -0.0005 0.0023 -179.9935 179.9976 -0.0221 0.0171 -179.9958 62.0754 -59.3435 179.5135 -57.839 -179.2579 59.5991 -179.2571 59.324 -61.8189 145.113 -34.2415 -94.0467 86.5988 28.4141 -150.9405 -179.2025 60.5433 -57.2359 -56.2124 -176.4666 65.7542 65.2412 -55.013 -172.7922 0.0285 179.9998 -179.9703 0.001 -0.0014 -179.9844 179.9977 0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8828 LenP2D= 28439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.47D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00242 0.00279 0.00364 0.00553 0.00739 0.01165 0.01544 0.01803 0.02010 0.02073 0.02161 0.02233 0.02253 0.02265 0.02296 0.02345 0.02414 0.02446 0.03842 0.04238 0.04323 0.04352 0.05049 0.05468 0.05674 0.05741 0.05808 0.05882 0.06544 0.07759 0.14396 0.14640 0.15608 0.15920 0.15961 0.15996 0.16005 0.16021 0.16066 0.16334 0.17142 0.18325 0.19537 0.20428 0.21809 0.22383 0.22866 0.23005 0.23567 0.24698 0.24807 0.24956 0.25216 0.25922 0.26416 0.26948 0.29378 0.30129 0.32902 0.34003 0.34181 0.34211 0.34329 0.34386 0.35455 0.35922 0.37840 0.39271 0.40759 0.42980 0.44869 0.45033 0.45328 0.45737 0.45921 0.47010 0.47916 0.48904 0.50133 0.51278 0.51364 0.51709 0.53252 0.53873 0.54523 0.57079 0.61350 0.87122 0.91301 RFO step: Lambda=-1.84601469D-08. 1 2 0.00047510 0.00000015 0.00000090 0.00000089 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.79059 1.88845 2.60857 1.88461 2.38034 2.37213 2.76327 2.63221 1.93747 2.70216 2.66441 1.93123 2.64632 2.65186 1.92554 2.56835 2.59643 2.66725 2.53131 2.58158 2.57194 2.95604 2.90660 2.08157 2.88859 2.09869 2.08661 2.08358 2.08529 2.67935 2.71920 2.05671 2.06632 1.87594 1.92951 2.12682 2.00237 2.14889 2.16865 2.05976 2.05439 1.85940 2.22480 2.19644 2.06750 1.82568 1.98139 1.89598 1.92587 1.90187 1.88554 1.95803 1.89669 1.89482 1.87085 1.91776 1.96732 1.89171 1.92104 1.93306 1.91036 1.93279 1.89870 1.89653 1.89159 2.14452 1.97221 2.16596 2.16261 2.16726 1.95200 2.37746 1.83581 2.06989 2.08474 2.12923 2.06860 2.21435 1.92353 2.14491 1.98028 2.12724 2.17567 2.23304 2.01545 2.03456 1.05306 -3.10027 -1.01301 0.05438 -3.11975 2.58892 -1.63028 0.45090 -0.65781 1.40618 -2.79583 0.06044 -3.02793 -2.96709 0.22772 0.47511 -2.71987 -2.69711 0.39110 0.58529 -2.59469 -2.52577 0.57743 -3.14131 0.00709 0.07387 -3.06091 -0.00026 -3.14031 3.06928 -0.07077 3.11023 0.00569 -0.04142 3.11777 -3.10039 0.01129 -0.00681 3.13319 3.11245 0.00429 0.03528 -3.12408 0.85528 -1.21464 2.93776 -1.23405 2.97921 0.84842 2.95890 0.88898 -1.24181 1.98125 -1.19334 -2.23156 0.87703 -0.10307 3.00552 3.06102 0.96762 -1.11683 -1.13829 3.05149 0.96705 0.97587 -1.11753 3.08121 0.07406 -3.10558 -3.07502 0.02853 -0.01157 3.10152 3.13539 -0.03470 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00009 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00009 -0.00004 0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00017 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00006 -0.00008 0.00006 -0.00005 0.00008 -0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00015 -0.00006 0.00016 0.00002 0.00001 -0.00004 -0.00005 -0.00002 0.00002 0.00003 0.00005 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00045 0.00042 0.00045 0.00004 0.00028 -0.00096 -0.00084 -0.00096 -0.00039 -0.00027 -0.00038 -0.00030 -0.00016 -0.00091 -0.00078 -0.00027 -0.00040 -0.00072 -0.00085 0.00021 0.00022 0.00066 0.00067 0.00004 -0.00005 0.00029 0.00020 0.00006 0.00002 -0.00019 -0.00023 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00002 0.00006 0.00013 0.00003 0.00014 0.00021 0.00011 0.00001 0.00008 -0.00002 -0.00129 -0.00104 -0.00126 -0.00101 -0.00113 -0.00088 0.00039 0.00036 0.00035 0.00032 0.00028 0.00028 0.00041 0.00037 0.00037 -0.00006 -0.00005 0.00004 0.00005 0.00003 0.00002 -0.00004 -0.00006 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 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-0.00013 -0.00014 0.00001 0.00000 0.00012 0.00007 0.00002 -0.00003 0.00010 -0.00007 0.00000 0.00000 -0.00004 0.00002 0.00009 -0.00006 0.00002 0.00007 0.00007 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00009 -0.00005 -0.00007 0.00008 -0.00002 0.00000 -0.00007 0.00004 -0.00001 0.00001 0.00001 -0.00014 -0.00002 0.00004 0.00005 -0.00001 0.00008 -0.00006 -0.00008 -0.00001 0.00002 0.00004 0.00009 0.00000 0.00005 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00005 0.00002 -0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00006 0.00000 0.00006 -0.00004 0.00004 0.00067 0.00064 0.00074 -0.00033 -0.00036 -0.00026 -0.00059 -0.00044 0.00050 0.00065 0.00016 0.00002 -0.00040 -0.00054 -0.00004 -0.00005 0.00051 0.00051 0.00005 -0.00018 0.00053 0.00030 0.00016 0.00006 -0.00032 -0.00042 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00006 -0.00006 0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00001 0.00012 -0.00004 0.00007 0.00019 0.00004 -0.00006 0.00007 -0.00009 -0.00004 0.00004 -0.00019 -0.00011 -0.00012 -0.00004 0.00088 0.00084 0.00084 0.00077 0.00072 0.00072 0.00089 0.00085 0.00084 -0.00019 -0.00019 0.00006 0.00006 0.00015 0.00009 -0.00003 -0.00009 2.79069 1.88838 2.60857 1.88461 2.38030 2.37215 2.76336 2.63214 1.93749 2.70223 2.66447 1.93123 2.64629 2.65184 1.92554 2.56837 2.59642 2.66727 2.53133 2.58157 2.57195 2.95590 2.90660 2.08157 2.88858 2.09867 2.08660 2.08356 2.08529 2.67931 2.71919 2.05671 2.06632 1.87589 1.92952 2.12687 2.00228 2.14884 2.16857 2.05984 2.05437 1.85940 2.22473 2.19648 2.06749 1.82569 1.98140 1.89584 1.92585 1.90191 1.88560 1.95803 1.89676 1.89476 1.87077 1.91774 1.96734 1.89174 1.92113 1.93306 1.91040 1.93273 1.89871 1.89652 1.89160 2.14453 1.97226 2.16590 2.16264 2.16720 1.95201 2.37740 1.83584 2.06993 2.08478 2.12920 2.06859 2.21440 1.92350 2.14489 1.98027 2.12724 2.17567 2.23304 2.01547 2.03455 1.05312 -3.10027 -1.01295 0.05434 -3.11970 2.58959 -1.62964 0.45164 -0.65814 1.40582 -2.79609 0.05985 -3.02837 -2.96659 0.22837 0.47527 -2.71986 -2.69750 0.39056 0.58525 -2.59474 -2.52526 0.57794 -3.14127 0.00691 0.07440 -3.06061 -0.00010 -3.14025 3.06896 -0.07118 3.11023 0.00569 -0.04146 3.11776 -3.10038 0.01123 -0.00687 3.13323 3.11243 0.00435 0.03528 -3.12410 0.85527 -1.21452 2.93772 -1.23399 2.97941 0.84846 2.95884 0.88905 -1.24190 1.98121 -1.19330 -2.23175 0.87693 -0.10320 3.00548 3.06191 0.96846 -1.11599 -1.13752 3.05221 0.96777 0.97677 -1.11669 3.08205 0.07387 -3.10577 -3.07496 0.02858 -0.01142 3.10161 3.13536 -0.03479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002118 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.669383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 16 16 19 20 12 28 14 32 14 15 11 15 23 15 17 27 16 19 29 17 20 18 19 18 20 12 14 21 13 22 24 25 26 17 18 30 31 1.4767 0.9993 1.3804 0.9973 1.2596 1.2553 1.4623 1.3929 1.0253 1.4299 1.4099 1.022 1.4004 1.4033 1.019 1.3591 1.374 1.4114 1.3395 1.3661 1.361 1.5643 1.5381 1.1015 1.5286 1.1106 1.1042 1.1026 1.1035 1.4179 1.4389 1.0884 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 11 11 15 15 15 17 16 16 19 17 18 18 5 5 5 12 12 14 1 1 1 11 11 13 12 12 12 24 24 25 2 2 3 4 4 5 7 7 17 6 6 8 9 9 10 7 7 9 8 8 10 1 2 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 32 15 23 23 17 27 27 19 29 29 20 19 20 12 14 21 14 21 21 11 13 22 13 22 22 24 25 26 25 26 26 3 11 11 5 6 6 17 18 18 8 16 16 10 16 16 9 30 30 10 31 31 107.4836 110.553 121.8581 114.7275 123.1225 124.2543 118.0155 117.7081 106.536 127.4717 125.8466 118.459 104.6039 113.5254 108.6314 110.3444 108.9691 108.0336 112.1871 108.6722 108.5654 107.1918 109.8793 112.7194 108.3867 110.0675 110.7562 109.4553 110.7409 108.7875 108.663 108.3802 122.8719 112.9994 124.1004 123.9085 124.1746 111.8413 136.2186 105.1843 118.5962 119.4468 121.9957 118.522 126.8727 110.2099 122.8944 113.4615 121.8816 124.6568 127.944 115.477 116.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 32 32 15 15 15 23 23 23 11 11 23 23 17 17 27 27 15 15 27 27 19 19 29 29 16 16 29 29 20 20 17 17 19 19 18 18 20 20 18 18 5 5 5 14 14 14 21 21 21 5 5 12 12 21 21 1 1 1 11 11 11 22 22 22 7 7 18 18 7 7 17 1 1 1 2 2 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 20 20 18 18 19 19 18 18 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 11 13 22 3 11 12 14 21 12 14 21 4 6 4 6 4 5 4 5 8 16 8 16 17 18 17 18 9 30 9 30 6 16 10 31 10 16 7 30 9 16 8 31 1 13 22 1 13 22 1 13 22 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 6 8 6 8 9 10 9 60.3359 -177.6323 -58.0412 3.1159 -178.7483 148.3339 -93.408 25.8347 -37.6898 80.5682 -160.189 3.4631 -173.4876 -170.0017 13.0476 27.2216 -155.8372 -154.5328 22.4084 33.5347 -148.6649 -144.7159 33.0845 -179.984 0.4063 4.2324 -175.3773 -0.0148 -179.9265 175.857 -4.0547 178.2028 0.3259 -2.3734 178.6351 -177.639 0.647 -0.3903 179.5185 178.3302 0.2458 2.0211 -178.9968 49.0038 -69.5937 168.3211 -70.7061 170.6963 48.6111 169.5323 50.9347 -71.1505 113.5173 -68.3735 -127.859 50.2503 -5.9056 172.2036 175.3838 55.4405 -63.9894 -65.2192 174.8375 55.4077 55.9135 -64.0298 176.5403 4.2435 -177.9365 -176.1855 1.6345 -0.663 177.7041 179.6445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14479999999986 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.927438 0.000000 3.154081 2.267841 0.000000 5.063514 3.971097 3.978972 0.000000 2.882759 3.533032 2.776426 2.310838 0.000000 4.926730 5.412170 4.404119 2.347571 2.287692 0.000000 7.074141 8.322870 6.869549 5.317683 5.081684 3.071097 0.000000 7.146586 6.663795 6.085487 2.849451 4.301292 2.389280 3.677730 0.000000 9.197004 9.974032 8.675393 6.552613 6.932761 4.692067 2.228969 4.081680 0.000000 9.146359 9.023388 8.179684 5.282625 6.446094 4.222850 3.484461 2.439634 2.431074 0.000000 2.438359 2.391717 2.435190 2.864277 1.452062 3.673660 6.533685 5.414612 8.355853 7.703145 0.000000 1.426812 3.278376 3.279432 4.249118 2.438795 4.653441 7.199970 6.628329 9.183858 8.803463 1.535680 0.000000 2.385596 4.600486 4.652018 4.584633 2.957328 4.754588 7.059786 6.667555 9.000931 8.708250 2.555059 1.522751 0.000000 2.942540 1.358050 1.224619 3.433262 2.399990 4.358300 7.144963 5.943936 8.918774 8.216873 1.518245 2.543020 3.906435 0.000000 4.277171 4.145621 3.569508 1.228723 1.394625 1.397666 4.467858 2.946901 6.019371 5.203639 2.499819 3.713838 4.010877 3.231547 0.000000 7.097096 7.736205 6.545650 4.358361 4.681394 2.419427 1.365815 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7.483677 10.231080 9.738341 2.160006 1.096649 2.141566 2.780047 4.576409 8.006924 6.993825 9.310034 9.640193 8.832712 2.510855 0.000000 2.551954 4.189612 2.957523 3.193547 1.015636 2.398242 4.695201 4.702733 6.726953 6.605320 2.131040 2.606909 3.044274 2.910565 2.080467 4.570862 3.804160 5.938062 6.062556 5.981629 2.961137 3.652897 0.000000 3.348760 4.683144 5.149280 4.379934 3.295373 4.937946 7.398599 6.539903 9.179699 8.644376 2.796207 2.173803 1.094099 4.219497 4.066828 7.063137 6.103244 8.263561 8.683805 7.790252 2.605315 2.526491 3.654095 0.000000 2.644823 5.327562 5.383121 5.679623 3.966685 5.743107 7.837369 7.713838 9.831085 9.683820 3.497122 2.160111 1.095616 4.698606 5.079179 7.794641 7.026283 9.090639 9.120412 8.976590 3.791463 2.443482 3.902159 1.776291 0.000000 2.642698 5.176848 4.829745 4.432756 2.709202 4.101918 6.116904 6.111309 8.081982 7.976865 2.876576 2.179789 1.095209 4.267882 3.653318 6.056674 5.341503 7.347262 7.399221 7.340782 3.247291 3.066087 2.567914 1.781386 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13229 0.85951 0.94260 0.90510 1.29818 1.14833 1.02102 0.48758 0.40295 0.22246 1.13230 0.85942 0.95356 0.86659 1.17560 1.11873 1.18070 0.39803 0.32342 0.37508 1.13249 0.85918 0.97543 0.83693 1.11430 1.17277 1.10999 0.38381 0.41117 0.21785 1.13248 0.85919 0.97616 0.83856 1.30535 1.04317 1.05207 0.41062 0.21701 0.36100 1.15907 0.83122 0.81428 0.72112 0.94040 1.00654 1.19194 0.12681 0.18205 0.46549 1.15909 0.83116 0.82165 0.72886 0.96805 0.99356 1.17959 0.15781 0.16014 0.46628 1.15910 0.83108 0.83380 0.70244 1.00593 1.00799 1.13744 0.12825 0.14500 0.42369 1.15971 0.83029 0.89129 0.72702 1.06868 0.99994 0.88145 0.06596 0.06913 0.26724 1.15976 0.83028 0.89359 0.72862 1.15040 0.91022 0.87630 0.26446 -0.07276 0.24282 1.15980 0.83024 0.89831 0.73212 1.12496 0.94593 0.85143 0.19055 -0.02736 0.23897 1.17426 0.81406 0.73572 0.57761 0.79168 0.93768 0.91346 -0.02269 0.08422 0.14166 1.17439 0.81406 0.74378 0.55843 0.94703 0.80161 0.81980 0.19239 0.05738 0.02327 1.17419 0.81430 0.72808 0.67366 0.93384 0.92233 0.87915 0.21675 0.20030 0.14438 1.17459 0.81382 0.81043 0.21285 0.75705 0.78256 0.92424 0.13624 0.12680 0.11485 1.17440 0.81437 0.79315 0.07864 0.85710 0.87059 0.80154 0.12659 0.04976 0.13620 1.17407 0.81393 0.75522 0.26897 0.97897 0.83693 0.88824 0.01936 0.00101 0.19775 1.17427 0.81409 0.77252 0.17980 0.85953 0.90950 0.83419 0.01160 0.05382 0.16434 1.17423 0.81400 0.77429 0.32044 0.89062 0.90275 0.83959 0.21360 -0.02398 0.18816 1.17436 0.81413 0.78064 0.42608 0.80545 0.96495 0.82575 0.11355 0.15271 0.19505 1.17441 0.81419 0.78350 0.47068 0.84768 0.95961 0.77662 0.20964 0.16913 0.20602 0.50573 0.19411 0.52252 0.25009 0.49725 0.20273 0.51157 0.26415 0.51104 0.24613 0.51144 0.26599 0.50594 0.21746 0.49581 0.14483 0.49550 0.20036 0.51422 0.21631 0.51928 0.22437 0.47623 0.13628 6.7088 6.1594 1.3091 9.2011 -129.2643 -110.4615 -115.5066 -17.4167 -1.5513 -2.4762 -10.8535 7.9493 2.9042 -17.4167 -1.5513 -2.4762 332.6238 3.1219 -4.4055 -48.7610 -4.3816 31.2392 2.4309 -3.6782 28.9642 -34.0370 -8704.4233 -1240.3173 -660.2117 -352.2661 210.7876 -211.3413 11.7037 4.8464 1.5410 -1416.7874 -1329.4235 -285.2404 -61.2351 43.4000 -30.4175 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 0 268.14479999999986 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.325495 0.000000 2.861061 2.319403 0.000000 5.002193 3.614302 4.543225 0.000000 2.755480 3.401643 3.080719 2.338106 0.000000 4.782956 5.193123 5.071555 2.374214 2.338132 0.000000 7.405417 8.347571 8.179841 5.095625 5.381182 3.185050 0.000000 6.740783 5.822618 6.111570 3.048282 4.151739 2.391500 3.761749 0.000000 9.386201 9.698053 9.699498 6.394474 7.146310 4.809666 2.293540 4.154323 0.000000 8.930415 8.261058 8.513519 5.269930 6.422070 4.270242 3.568043 2.457606 2.484438 0.000000 2.469528 2.435246 2.474843 2.872795 1.462257 3.721822 6.753927 5.291197 8.509058 7.654451 0.000000 1.476718 3.565008 2.959955 4.283885 2.458995 4.693626 7.455374 6.595980 9.425548 8.867824 1.564268 0.000000 2.419011 4.784950 4.460416 4.626002 3.069097 4.858903 7.164875 7.002399 9.285319 9.078058 2.574966 1.528576 0.000000 3.008123 1.380396 1.259623 3.554900 2.463297 4.545380 7.716073 5.610009 9.254359 8.060368 1.538107 2.510455 3.888208 0.000000 4.140623 3.862601 4.099195 1.255275 1.392904 1.429921 4.507316 2.962621 6.069677 5.211668 2.495691 3.722489 4.077180 3.338749 0.000000 7.131592 7.444339 7.422007 4.212741 4.810749 2.473195 1.400371 2.387003 2.337943 2.464142 6.174425 7.119080 7.080723 6.942016 3.750741 0.000000 6.144933 6.058799 6.115612 2.976763 3.646421 1.409943 2.615027 1.359115 3.659080 2.861470 4.963550 6.060281 6.237313 5.605715 2.510421 1.417851 0.000000 8.468310 8.412158 8.497355 5.201357 6.080883 3.766175 2.255476 2.756640 1.411445 1.366114 7.410240 8.456739 8.481285 8.038073 4.937394 1.438940 2.456393 0.000000 8.786255 9.610368 9.483234 6.285609 6.748434 4.490931 1.403302 4.540890 1.339513 3.507793 8.123284 8.857413 8.551626 9.035724 5.808236 2.246982 3.658338 2.177125 0.000000 8.093231 7.018777 7.376123 4.270656 5.524779 3.641317 4.051161 1.373969 3.639519 1.361012 6.651671 7.969449 8.343871 6.907646 4.315453 2.691145 2.348342 2.280991 4.410848 0.000000 3.436934 2.443583 3.328348 2.523138 2.097303 3.967981 6.886931 5.370080 8.580614 7.688395 1.101518 2.227475 2.797087 2.159618 2.607102 6.290092 5.098564 7.480962 8.224948 6.682233 0.000000 2.128242 3.464947 3.023164 4.985848 3.400500 5.698347 8.531987 7.451616 10.465211 9.789354 2.185467 1.110577 2.175985 2.631947 4.609308 8.145428 7.029550 9.454164 9.931915 8.818905 2.624469 0.000000 2.287421 4.062496 3.113161 3.259631 1.025266 2.540530 5.349732 4.498064 7.191388 6.643530 2.107987 2.568274 3.190566 2.896850 2.133557 4.906324 3.868457 6.206997 6.715409 5.839014 2.972636 3.577906 0.000000 3.393011 4.806506 4.985529 4.607504 3.570939 5.266425 7.531367 7.270831 9.594207 9.335126 2.875743 2.179926 1.104184 4.195531 4.343467 7.418656 6.569158 8.780533 8.891561 8.582741 2.663288 2.498279 3.951927 0.000000 2.616609 5.634867 5.042094 5.711329 4.003801 5.752184 7.871054 7.972452 10.061315 9.998916 3.521440 2.162160 1.102581 4.669108 5.089690 7.909649 7.145418 9.333211 9.242240 9.311587 3.838374 2.530491 3.920691 1.794182 0.000000 2.707078 5.194913 4.816936 4.264927 2.734194 4.086092 6.137303 6.356162 8.305739 8.280098 2.797195 2.179207 1.103488 4.246945 3.562007 6.160331 5.447900 7.582003 7.514099 7.660798 3.047087 3.097456 2.770855 1.793522 1.789040 0.000000 4.451509 5.719037 5.243155 3.228453 2.494951 1.021965 3.024001 3.238344 4.939304 4.828921 3.931799 4.586662 4.617379 4.863909 2.112320 2.718805 2.091006 4.106851 4.390767 4.388361 4.338797 5.662580 2.326712 5.180378 5.374031 3.732410 0.000000 0.999327 3.948002 2.092219 5.174021 2.998577 5.061398 7.845642 6.764221 9.691812 9.021868 2.623730 2.016447 3.284761 2.606246 4.364041 7.427418 6.342030 8.689258 9.204166 8.095983 3.672133 2.363832 2.543559 4.151683 3.527658 3.621460 4.833986 0.000000 6.889989 8.257514 7.997609 5.111580 5.101068 3.168538 1.018954 4.344761 3.261030 4.526381 6.432481 6.949885 6.506587 7.530022 4.412019 2.176117 3.049521 3.250795 2.163856 4.860617 6.586463 8.040704 5.007944 6.896798 7.133516 5.438070 2.764600 7.432430 0.000000 9.405063 10.524194 10.331030 7.196442 7.537973 5.367862 2.183375 5.616944 2.153346 4.530299 8.901265 9.510571 9.074490 9.895212 6.680942 3.284256 4.672768 3.235500 1.088362 5.490525 9.006433 10.599104 7.448754 9.419366 9.682411 8.000977 5.136436 9.889593 2.577469 0.000000 8.663698 7.091743 7.598140 4.711910 6.103873 4.482281 5.142580 2.091867 4.553633 2.092700 7.094697 8.500890 9.004153 7.148571 4.927457 3.783899 3.312157 3.273060 5.439614 1.093451 7.091141 9.266008 6.476074 9.203900 10.000792 8.411103 5.293814 8.565660 5.950539 6.506736 0.000000 4.893974 0.997292 2.417988 4.407820 4.184725 5.890104 9.048894 6.283644 10.284470 8.695982 3.309998 4.320893 5.645806 1.966392 4.639659 8.072823 6.663245 8.958386 10.277733 7.403836 3.433941 4.113951 4.729432 5.720938 6.425846 6.084959 6.423902 4.341217 9.016729 11.222626 7.357216 0.000000 0.7170762 0.1496472 0.1324444 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8780 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.76D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1015.99037181574 -1015.47575066213 0.514621153611 -1016.21308386637 -0.737333204238 -1016.35952241237 -0.146438546005 -1016.40354038933 -0.044017976960 -1016.41658115316 -0.013040763823 -1016.41863597548 -0.002054822321 -1016.41881136729 -0.000175391814 -1016.41884011830 -0.000028751010 -1016.41884693440 -0.000006816102 -1016.41889857657 -0.000051642171 -1016.41889763181 0.000000944759 -1016.41889909088 -0.000001459071 -1016.41889909327 -0.000000002384 -1016.41889913051 -0.000000037238 -1016.41889913277 -0.000000002266 -1016.41889913291 -0.000000000137 -1016.41889913291 0.000000000001 -1016.41889913289 0.000000000018 -1016.41889913 19 1.013474212577e+03 -5.438764131217e+03 1.878129246745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63946133e+00 2.42329575e+00 5.15027445e-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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011490580 0.026495867 0.007072752 0.015105276 -0.013641646 -0.019014292 -0.009712119 0.015410915 0.039793931 0.004544488 -0.035344771 -0.012386368 -0.005597110 0.006926844 -0.004334743 -0.024073916 0.004960341 0.002325704 0.025961390 0.027018047 0.007139955 0.007874700 -0.005975493 -0.002332425 -0.035062728 0.002348331 0.002314142 -0.007325315 -0.008190812 -0.002241853 -0.017543719 -0.004617986 -0.004184470 0.011586133 -0.006825456 -0.017021898 -0.000823713 0.003258064 -0.000556723 0.001511065 -0.002584253 -0.021680987 0.014205172 0.018201661 0.006479787 0.005979525 0.014152115 0.004089682 0.045077629 -0.011905411 -0.005347779 -0.022451215 -0.028445692 -0.007767762 -0.009433270 0.022533253 0.007448526 -0.011402938 -0.014882114 -0.004080791 0.001280548 -0.003245267 -0.002853246 0.006988565 -0.010075044 -0.005132452 0.008373236 0.005729398 0.003734820 -0.000921934 -0.004395910 -0.004049394 0.005341032 0.002356668 -0.000350463 -0.005961956 -0.000395053 0.001379959 -0.000180903 0.003125438 0.000841882 0.005774403 -0.000935408 0.018502157 0.002656968 0.006369596 0.001987035 -0.003003677 0.004217953 0.001465153 -0.000117241 -0.006571611 -0.002024764 0.002842204 -0.005072564 0.010784926 0.045077629 0.013090077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.44453319119 -1016.44454642937 -0.000013238187 -1016.44454613523 0.000000294142 -1016.44454659204 -0.000000456811 -1016.44454660780 -0.000000015757 -1016.44454661540 -0.000000007597 -1016.44454661582 -0.000000000419 -1016.44454661585 -0.000000000031 -1016.44454661585 -0.000000000005 -1016.44454662 9 1.012075856518e+03 -5.396867360808e+03 1.858213048779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840211 -18.797308 -18.776847 -18.747998 -14.089653 -14.059180 -14.047031 -14.014295 -14.011780 -14.009508 -10.065225 -10.048807 -10.014089 -9.993059 -9.983742 -9.979467 -9.977896 -9.976575 -9.966047 -9.905684 -1.048415 -0.981930 -0.970532 -0.968068 -0.946033 -0.916449 -0.884041 -0.867695 -0.836535 -0.807223 -0.739343 -0.722499 -0.682070 -0.637787 -0.614146 -0.603438 -0.592453 -0.568944 -0.555662 -0.552932 -0.529150 -0.502138 -0.493502 -0.482726 -0.481205 -0.448747 -0.443758 -0.437245 -0.430262 -0.425703 -0.414053 -0.407318 -0.388623 -0.383676 -0.373054 -0.366974 -0.363282 -0.358062 -0.349989 -0.340725 -0.324794 -0.306480 -0.302520 -0.274261 -0.266597 -0.258960 -0.254555 -0.251319 -0.238253 -0.232415 -0.229367 -0.223396 -0.206418 -0.090086 -0.083813 -0.054944 -0.029508 -0.009691 0.003486 0.017122 0.034894 0.047857 0.072251 0.077622 0.083869 0.088481 0.095459 0.105861 0.117282 0.121925 0.122915 0.130164 0.141021 0.148838 0.153770 0.164181 0.169716 0.173677 0.179398 0.188566 0.196887 0.204155 0.208813 0.217010 0.221982 0.234270 0.237220 0.249417 0.252771 0.258262 0.266800 0.274758 0.276522 0.280450 0.285359 0.297818 0.313715 0.318357 0.327357 0.328609 0.340676 0.345388 0.358010 0.361493 0.371131 0.376543 0.388833 0.391095 0.393594 0.400011 0.418116 0.428805 0.435699 0.448370 0.455209 0.463343 0.467685 0.480821 0.485823 0.501786 0.525414 0.528279 0.538821 0.558285 0.564562 0.574490 0.579900 0.585800 0.595279 0.617169 0.625429 0.636292 0.645326 0.661106 0.692671 0.702583 0.704964 0.715202 0.729436 0.733011 0.745132 0.765562 0.773408 0.778248 0.791413 0.796411 0.815873 0.818457 0.822976 0.842997 0.856684 0.865326 0.873700 0.898766 0.911002 0.939012 0.951714 0.963840 0.968752 1.006704 1.021874 1.034179 1.046356 1.059114 1.074545 1.088077 1.108956 1.116698 1.127634 1.148154 1.179451 1.193084 1.230316 1.314048 1.336819 1.354846 1.386739 1.433425 1.466485 1.514739 1.591305 1.656142 1.676821 1.735657 22.319237 22.377671 22.396417 22.436618 22.484059 22.502084 22.557141 22.594132 22.620056 22.668773 31.433850 31.448353 31.476102 31.489037 31.529342 31.551859 41.421874 41.485390 41.505223 41.550085 29.115601 29.117179 29.118455 29.117179 22.044958 22.045050 22.045425 22.046717 22.045396 22.045864 15.956653 15.959760 15.956751 15.955368 15.960557 15.957032 15.953622 15.952544 15.956025 15.955901 2.509725 2.295232 1.852925 2.745592 2.549956 1.924632 2.140843 2.036855 2.101659 2.143722 1.737991 1.803630 1.571116 1.796875 1.739967 1.784583 1.702757 1.640997 1.556099 1.600908 1.607050 1.712729 1.560232 1.628285 1.652620 1.586014 2.230762 1.350712 1.294366 1.538173 1.613118 1.533734 1.615990 1.561213 1.885061 2.332486 1.416333 1.272355 1.851663 1.247827 1.490456 2.169669 2.318373 1.823726 2.284244 1.999573 1.638170 1.983331 2.059258 2.148384 2.234723 1.877331 1.977867 1.886605 2.343725 1.805295 2.061501 2.088291 1.530622 1.603978 1.670043 1.572180 1.539124 1.739802 1.923444 1.711100 1.543207 1.653983 1.812356 1.749788 1.670434 1.735357 1.793079 1.692883 1.600165 1.898477 1.921416 1.673723 1.578908 1.869552 1.599724 1.286905 1.705971 1.566180 1.894970 1.414014 1.471648 1.589890 2.549345 1.703214 1.348919 1.664194 1.330064 1.153555 1.586415 2.008224 1.758227 2.094750 2.087033 2.340503 1.910261 1.985182 2.278172 2.187130 1.716981 1.797858 2.040684 2.061573 2.609938 2.290957 2.021047 2.469238 1.835886 2.758166 2.322673 2.241227 2.072910 2.567971 2.803474 3.132178 2.574947 2.175223 2.449800 2.940161 2.932154 2.423798 2.414937 2.181218 2.372907 2.326026 2.189256 2.123946 2.565839 2.166699 2.189820 2.321782 2.457044 2.453240 2.645473 2.383785 2.534518 2.726572 2.704527 2.726248 2.741503 2.687282 2.725099 2.619673 2.598319 2.740987 2.903907 2.833246 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13236 0.85948 0.94288 0.92614 1.31379 1.15719 0.96524 0.51855 0.42023 0.22527 1.13238 0.85933 0.95946 0.88234 1.23242 1.01131 1.19981 0.46883 0.21289 0.41684 1.13253 0.85917 0.97465 0.85455 1.05213 1.27349 1.05170 0.37403 0.45832 0.22648 1.13253 0.85916 0.97721 0.85306 1.30229 1.04388 1.03259 0.42684 0.27495 0.31670 1.15911 0.83122 0.81914 0.71133 0.93532 1.09698 1.09197 0.10018 0.34193 0.31986 1.15910 0.83118 0.81763 0.73393 0.96446 0.99306 1.17285 0.17226 0.19466 0.45457 1.15917 0.83110 0.83129 0.72603 0.98864 0.99761 1.12850 0.13624 0.16872 0.43285 1.15976 0.83029 0.89079 0.73913 1.08945 0.98127 0.85687 0.14069 0.03316 0.27484 1.15988 0.83020 0.89882 0.76334 1.11810 0.90188 0.87107 0.27122 -0.05983 0.26202 1.15982 0.83024 0.89806 0.74247 1.09877 0.96077 0.85043 0.14755 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0.46961 0.14208 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.461126 -0.375614 -0.257057 -0.219214 -0.407033 -0.493693 -0.400138 0.003749 -0.016707 0.045358 -0.168278 -0.095213 -0.683896 0.213724 0.282250 0.092428 0.224550 -0.082556 -0.217970 -0.385587 0.289570 0.218594 0.322096 0.216076 0.245137 0.221040 0.298496 0.371033 0.313029 0.266833 0.251808 0.388310 0.00000 2.07972189e+00 2.25091094e+00 -3.82634374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2861 5.7212 -0.9726 7.8499 -133.6810 -102.5252 -120.1816 -23.7785 -0.2030 -8.3763 -14.8851 16.2708 -1.3857 -23.7785 -0.2030 -8.3763 244.4914 -11.6420 4.9240 -34.1806 11.5554 -60.7518 -11.9160 10.2665 5.3780 -9.5368 -9202.7300 -1248.1925 -501.2605 -470.9128 172.1117 -249.4336 35.7182 120.3346 143.2382 -1371.2412 -1490.9411 -338.9122 -47.9874 92.9518 47.4855 0 -1016.4445466 4.908E-9 1.354E-5 -11.0666904,12.09692,-1.0302296,-17.6787602,-0.1509214,-6.2275763 C01 [X(C10H12N6O4)] 2.0797219 2.2509109 -0.3826344 @ -0.000000673 -0.000006831 0.000048245 -0.000004147 -0.000001988 0.000015785 -0.000010388 0.000003638 -0.000013178 -0.000002467 -0.000008891 0.000000499 -0.000020016 0.000027598 -0.000022999 0.000001393 0.000036422 -0.000010007 0.000002999 0.000000517 0.000029433 -0.000005579 0.000002352 0.000003225 -0.000003728 0.000010553 -0.000008550 0.000002587 0.000009358 -0.000004336 0.000040155 -0.000026334 0.000018589 -0.000002445 -0.000025121 -0.000035233 0.000005879 0.000003106 0.000006400 0.000004323 0.000004666 -0.000004303 0.000034086 -0.000004764 0.000010026 -0.000013788 -0.000003103 -0.000025895 -0.000023177 -0.000003628 0.000006871 0.000011330 -0.000011083 0.000006068 0.000002583 0.000003670 -0.000016218 0.000002651 -0.000002982 -0.000002776 -0.000001489 0.000004192 -0.000000693 -0.000000642 -0.000001252 0.000011362 -0.000005199 -0.000012576 0.000013565 -0.000002513 -0.000004833 0.000003801 -0.000000487 -0.000006479 -0.000003740 0.000003022 -0.000000481 0.000004476 -0.000003940 -0.000003637 0.000005660 -0.000013871 0.000018642 -0.000024709 0.000003898 -0.000005958 -0.000014523 0.000002129 0.000002472 -0.000004072 -0.000003326 0.000002330 0.000001540 0.000000840 0.000000423 0.000005689 268.14479999999986 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000097693 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14479999999986 0 1 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20465.inp" -scrdir="/scratch/" chk=000097693-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097693 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000045 0.115999 0.030446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.1338546381 224 528 224 73 73 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 32 32 32 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 0 268.14479999999986 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.325495 0.000000 2.861061 2.319404 0.000000 5.002193 3.614302 4.543225 0.000000 2.755480 3.401643 3.080719 2.338106 0.000000 4.782957 5.193123 5.071556 2.374215 2.338132 0.000000 7.405417 8.347571 8.179841 5.095626 5.381182 3.185049 0.000000 6.740783 5.822617 6.111570 3.048282 4.151739 2.391500 3.761750 0.000000 9.386201 9.698052 9.699498 6.394474 7.146309 4.809666 2.293541 4.154323 0.000000 8.930415 8.261057 8.513519 5.269930 6.422070 4.270242 3.568044 2.457606 2.484438 0.000000 2.469528 2.435245 2.474843 2.872795 1.462257 3.721822 6.753927 5.291197 8.509057 7.654451 0.000000 1.476718 3.565009 2.959955 4.283886 2.458996 4.693626 7.455374 6.595980 9.425548 8.867824 1.564268 0.000000 2.419011 4.784951 4.460417 4.626003 3.069098 4.858903 7.164875 7.002399 9.285319 9.078059 2.574967 1.528576 0.000000 3.008123 1.380396 1.259623 3.554901 2.463297 4.545381 7.716074 5.610008 9.254359 8.060368 1.538107 2.510455 3.888208 0.000000 4.140623 3.862600 4.099195 1.255276 1.392903 1.429922 4.507316 2.962621 6.069677 5.211669 2.495691 3.722489 4.077180 3.338749 0.000000 7.131592 7.444339 7.422006 4.212741 4.810749 2.473195 1.400372 2.387004 2.337942 2.464142 6.174425 7.119080 7.080723 6.942016 3.750742 0.000000 6.144934 6.058798 6.115612 2.976763 3.646421 1.409943 2.615027 1.359115 3.659080 2.861470 4.963549 6.060281 6.237313 5.605715 2.510421 1.417851 0.000000 8.468310 8.412158 8.497354 5.201357 6.080883 3.766174 2.255476 2.756640 1.411445 1.366115 7.410239 8.456739 8.481285 8.038073 4.937394 1.438940 2.456392 0.000000 8.786256 9.610368 9.483235 6.285609 6.748434 4.490931 1.403303 4.540890 1.339513 3.507793 8.123285 8.857413 8.551626 9.035724 5.808236 2.246982 3.658339 2.177125 0.000000 8.093232 7.018777 7.376123 4.270656 5.524779 3.641318 4.051162 1.373970 3.639519 1.361012 6.651671 7.969450 8.343872 6.907646 4.315454 2.691145 2.348342 2.280991 4.410849 0.000000 3.436935 2.443583 3.328348 2.523139 2.097304 3.967982 6.886932 5.370080 8.580614 7.688395 1.101518 2.227476 2.797088 2.159619 2.607102 6.290093 5.098564 7.480962 8.224949 6.682234 0.000000 2.128242 3.464947 3.023164 4.985848 3.400500 5.698347 8.531987 7.451616 10.465211 9.789354 2.185467 1.110577 2.175985 2.631947 4.609307 8.145428 7.029550 9.454164 9.931915 8.818905 2.624469 0.000000 2.287421 4.062495 3.113161 3.259631 1.025266 2.540530 5.349732 4.498064 7.191387 6.643530 2.107987 2.568274 3.190567 2.896850 2.133557 4.906323 3.868457 6.206997 6.715409 5.839014 2.972637 3.577906 0.000000 3.393011 4.806506 4.985529 4.607504 3.570939 5.266425 7.531366 7.270831 9.594206 9.335125 2.875743 2.179926 1.104184 4.195531 4.343467 7.418655 6.569158 8.780533 8.891561 8.582742 2.663288 2.498279 3.951928 0.000000 2.616608 5.634866 5.042093 5.711329 4.003801 5.752184 7.871054 7.972452 10.061315 9.998915 3.521439 2.162158 1.102580 4.669107 5.089689 7.909649 7.145418 9.333210 9.242241 9.311587 3.838374 2.530490 3.920691 1.794182 0.000000 2.707077 5.194912 4.816935 4.264927 2.734194 4.086092 6.137303 6.356161 8.305739 8.280098 2.797194 2.179206 1.103488 4.246944 3.562007 6.160331 5.447900 7.582002 7.514100 7.660799 3.047087 3.097455 2.770855 1.793522 1.789040 0.000000 4.451510 5.719036 5.243155 3.228453 2.494951 1.021965 3.024001 3.238343 4.939304 4.828921 3.931798 4.586661 4.617379 4.863908 2.112319 2.718805 2.091006 4.106850 4.390767 4.388361 4.338797 5.662580 2.326712 5.180377 5.374031 3.732409 0.000000 0.999327 3.948002 2.092219 5.174022 2.998578 5.061398 7.845642 6.764221 9.691812 9.021868 2.623730 2.016448 3.284762 2.606245 4.364041 7.427418 6.342030 8.689258 9.204166 8.095983 3.672133 2.363832 2.543560 4.151683 3.527658 3.621459 4.833986 0.000000 6.889989 8.257513 7.997609 5.111580 5.101068 3.168537 1.018953 4.344761 3.261030 4.526381 6.432481 6.949885 6.506587 7.530022 4.412020 2.176117 3.049521 3.250794 2.163856 4.860618 6.586463 8.040704 5.007944 6.896798 7.133516 5.438070 2.764600 7.432430 0.000000 9.405063 10.524193 10.331030 7.196442 7.537972 5.367861 2.183374 5.616943 2.153345 4.530299 8.901264 9.510570 9.074490 9.895212 6.680942 3.284255 4.672768 3.235499 1.088361 5.490524 9.006433 10.599103 7.448753 9.419366 9.682411 8.000977 5.136436 9.889592 2.577469 0.000000 8.663698 7.091743 7.598139 4.711909 6.103873 4.482282 5.142581 2.091867 4.553633 2.092701 7.094696 8.500890 9.004154 7.148571 4.927458 3.783900 3.312157 3.273060 5.439614 1.093450 7.091141 9.266008 6.476074 9.203900 10.000792 8.411103 5.293814 8.565660 5.950539 6.506736 0.000000 4.893974 0.997293 2.417988 4.407820 4.184726 5.890105 9.048895 6.283644 10.284470 8.695983 3.309998 4.320893 5.645807 1.966393 4.639659 8.072824 6.663245 8.958386 10.277734 7.403836 3.433941 4.113951 4.729433 5.720939 6.425845 6.084959 6.423902 4.341217 9.016729 11.222626 7.357216 0.000000 C10H12N6O4 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 0 268.14479999999986 AuxInfo=1/0/N:13,19,20,12,11,16,18,17,14,15,7,9,10,8,5,6,1,2,3,4/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.1/rA:32OOO1O1NNNN2N2N2CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s5;s1s11;s12;s2s3s11;s4s5s6;s7;s6s8s16;s9s10s16;s7s9;s8s10;s11;s12;s5;s13;s13;s13;s6;s1;s7;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7170761 0.1496472 0.1324444 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= 10440 NPrTT= 54412 LenC2= 8780 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.76D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1016.03418401421 -1015.70496425264 0.329219761569 -1016.30006076970 -0.595096517068 -1016.36145415916 -0.061393389455 -1016.43722342060 -0.075769261440 -1016.44347548492 -0.006252064323 -1016.44441444572 -0.000938960797 -1016.44450699476 -0.000092549044 -1016.44452012829 -0.000013133525 -1016.44452333495 -0.000003206662 -1016.44454389631 -0.000020561357 -1016.44454382046 0.000000075851 -1016.44454417927 -0.000000358819 -1016.44454429022 -0.000000110947 -1016.44454431047 -0.000000020249 -1016.44454431127 -0.000000000801 -1016.44454431139 -0.000000000121 -1016.44454431143 -0.000000000037 -1016.44454431144 -0.000000000013 -1016.44454431 19 1.012075844588e+03 -5.396867258886e+03 1.858213015349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237471. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.06D+02 1.31D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.46D+02 3.16D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.12D+00 9.70D-02. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.18D-03 2.66D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 2.92D-07 3.53D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 2.46D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 3.83D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.422 -7.130 176.941 -0.676 4.186 102.914 370.580 -4.379 353.445 3.085 30.474 204.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.500S 2017-06-21T22:34:27.000+02:00 -18.84021 -18.79730 -18.77685 -18.74800 -14.08965 -14.05917 -14.04705 -14.01430 -14.01178 -14.00951 -10.06522 -10.04881 -10.01408 -9.99306 -9.98374 -9.97947 -9.97789 -9.97656 -9.96605 -9.90568 -1.04841 -0.98193 -0.97053 -0.96807 -0.94603 -0.91645 -0.88404 -0.86770 -0.83654 -0.80722 -0.73934 -0.72250 -0.68207 -0.63779 -0.61415 -0.60344 -0.59245 -0.56894 -0.55566 -0.55294 -0.52915 -0.50214 -0.49350 -0.48272 -0.48120 -0.44875 -0.44376 -0.43724 -0.43026 -0.42570 -0.41405 -0.40731 -0.38862 -0.38368 -0.37305 -0.36697 -0.36328 -0.35806 -0.34999 -0.34072 -0.32479 -0.30648 -0.30252 -0.27426 -0.26660 -0.25896 -0.25455 -0.25132 -0.23826 -0.23242 -0.22937 -0.22339 -0.20642 -0.09008 -0.08381 -0.05494 -0.02950 -0.00969 0.00349 0.01712 0.03490 0.04786 0.07224 0.07763 0.08387 0.08848 0.09546 0.10586 0.11729 0.12192 0.12291 0.13017 0.14103 0.14883 0.15379 0.16419 0.16972 0.17367 0.17942 0.18857 0.19690 0.20418 0.20885 0.21702 0.22200 0.23431 0.23722 0.24942 0.25278 0.25828 0.26681 0.27476 0.27655 0.28042 0.28539 0.29782 0.31375 0.31839 0.32737 0.32862 0.34069 0.34538 0.35801 0.36151 0.37116 0.37656 0.38884 0.39110 0.39360 0.40003 0.41813 0.42880 0.43573 0.44837 0.45520 0.46337 0.46769 0.48081 0.48583 0.50179 0.52541 0.52828 0.53882 0.55828 0.56455 0.57448 0.57989 0.58579 0.59530 0.61717 0.62543 0.63629 0.64533 0.66110 0.69267 0.70261 0.70498 0.71522 0.72945 0.73301 0.74515 0.76556 0.77345 0.77825 0.79142 0.79643 0.81589 0.81848 0.82297 0.84301 0.85670 0.86532 0.87370 0.89879 0.91099 0.93902 0.95169 0.96384 0.96875 1.00670 1.02188 1.03419 1.04637 1.05912 1.07453 1.08807 1.10898 1.11671 1.12765 1.14816 1.17945 1.19308 1.23032 1.31405 1.33686 1.35487 1.38674 1.43342 1.46650 1.51475 1.59132 1.65614 1.67683 1.73566 22.31924 22.37768 22.39642 22.43661 22.48405 22.50209 22.55714 22.59414 22.62006 22.66878 31.43385 31.44835 31.47609 31.48903 31.52934 31.55186 41.42187 41.48540 41.50523 41.55009 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 O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.461136 -0.375645 -0.257108 -0.219274 -0.407112 -0.493793 -0.400181 0.003691 -0.016690 0.045373 -0.168358 -0.095137 -0.683958 0.213867 0.282352 0.092576 0.224672 -0.082620 -0.218008 -0.385647 0.289608 0.218593 0.322142 0.216076 0.245139 0.221052 0.298486 0.371041 0.313029 0.266835 0.251821 0.388312 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 O O O N N N N N N C C C C C C C C C C -0.090095 0.012668 -0.257108 -0.219274 -0.084970 -0.195307 -0.087152 0.003691 -0.016690 0.045373 0.121250 0.123456 -0.001691 0.213867 0.282352 0.092576 0.224672 -0.082620 0.048828 -0.133826 0.00000 2.04246413e+00 2.30802303e+00 1.98956842e-01 2.23421887e+02 -7.13022173e+00 1.76941441e+02 -6.75723933e-01 4.18561569e+00 1.02913763e+02 -6.0697 -4.7885 0.0007 0.0010 0.0011 3.8464 11.7011 24.4643 27.7530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8839 24.3604 27.7297 46.5252 60.5272 92.8833 102.6460 122.6296 145.1956 182.6290 192.2818 216.5084 238.9130 258.7535 272.5125 295.3819 316.1998 333.3614 382.9287 420.4461 441.2385 492.8641 535.3780 552.4517 567.3669 577.6053 593.0260 608.5677 614.1073 631.2139 643.3734 657.2263 683.0404 692.7704 703.4419 724.3863 787.8470 803.9539 830.5290 840.7105 851.9765 878.1897 901.0252 929.5049 931.0751 958.6218 1005.0567 1046.5053 1067.9861 1073.8781 1079.9600 1100.3950 1115.9890 1140.5736 1196.4582 1226.0908 1233.2800 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