Gaussian 09 GINC-KIMIK2029 CBGUSER 000285732 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17173.inp" -scrdir="/scratch/" chk=000285732.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285732 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 16 14 14 14 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 12 14 29 12 15 15 33 34 16 35 36 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 30 31 32 15 16 1.2302 1.3924 1.4215 0.9997 1.3667 1.4085 1.371 1.0061 1.0195 1.4046 0.9996 1.0104 1.5339 1.534 1.1083 1.1082 1.5346 1.1073 1.1068 1.5338 1.1059 1.1098 1.5352 1.1074 1.1072 1.489 1.118 1.1128 1.527 1.1075 1.1076 1.0961 1.0962 1.0957 1.4255 1.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 12 15 15 33 16 16 35 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 2 2 3 11 11 11 30 30 31 2 2 15 3 3 4 1 1 5 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 14 29 29 15 33 34 34 35 36 36 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 3 10 10 30 31 32 31 32 32 15 16 16 4 14 14 5 14 14 107.4567 127.7913 124.2945 105.8817 119.7134 117.783 118.2772 123.0867 117.8182 115.5872 111.4645 109.9857 110.0385 109.8382 110.2063 105.1196 111.2543 109.9667 110.0813 109.7783 109.7645 105.854 112.2349 110.2532 109.5765 110.6053 108.5995 105.3217 111.5105 110.0096 109.996 109.7942 109.7829 105.5785 114.1149 109.7075 110.1843 108.3536 109.1883 104.8682 111.6424 109.9043 109.8947 109.6757 109.6856 105.8747 111.4543 124.2096 124.2965 111.6396 111.6336 111.2198 107.302 107.4072 107.4036 105.2535 129.3384 125.4003 123.3533 109.9224 126.6599 118.2434 122.4895 119.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 14 14 29 29 12 12 29 29 15 15 12 12 33 33 34 34 35 35 36 36 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 2 2 16 16 2 2 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 12 12 12 12 14 14 14 14 12 12 15 15 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 3 10 3 10 15 16 15 16 2 10 4 14 3 14 3 14 1 14 1 14 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 2 3 2 3 2 3 30 31 32 30 31 32 30 31 32 3 4 3 4 1 5 1 5 1.0258 178.819 173.4514 -8.7553 0.1081 -178.9007 -172.6486 8.3426 -1.7199 -179.5109 -175.484 1.7714 -15.7552 167.462 -172.2768 10.9403 -163.7531 17.2572 -5.8392 175.1711 179.3083 -58.8473 57.4029 -58.6171 63.2274 179.4775 56.7289 178.5733 -65.1765 178.7947 -57.419 58.0581 56.635 -179.5787 -64.1016 -58.7222 65.0641 -179.4589 179.8809 -58.0527 57.8382 57.9271 179.9934 -64.1156 -58.0299 64.0365 179.9274 60.8407 -60.9485 -175.9143 -62.7488 175.4619 60.4962 -177.8603 60.3504 -54.6153 179.911 57.979 -58.1511 57.7205 -64.2116 179.6583 -57.9235 -179.8555 64.0144 45.0203 -137.4659 167.5523 -14.934 -78.7628 98.7509 60.0878 -60.0146 -179.9591 -177.8485 62.0491 -57.8954 -61.9705 177.9271 57.9826 -1.1638 175.9782 177.8957 -4.9623 -178.7203 0.2245 2.453 -178.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8091 LenP2D= 25835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.30D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00297 0.00301 0.00310 0.00319 0.00324 0.00409 0.00815 0.01128 0.01433 0.01479 0.01531 0.01614 0.01659 0.01871 0.02061 0.03403 0.03405 0.03421 0.03446 0.03482 0.03489 0.04048 0.04362 0.04768 0.04772 0.04780 0.04803 0.04870 0.05323 0.05487 0.05537 0.05569 0.08386 0.08399 0.08421 0.08442 0.08458 0.09690 0.12248 0.12248 0.12275 0.12287 0.12296 0.13159 0.14245 0.15808 0.15997 0.16000 0.16002 0.16010 0.16059 0.16189 0.21827 0.21897 0.21904 0.21947 0.22050 0.22736 0.23458 0.24211 0.24877 0.25036 0.25130 0.25760 0.27841 0.28967 0.29023 0.29053 0.29127 0.29607 0.31506 0.31986 0.32408 0.32651 0.32781 0.32813 0.32857 0.32866 0.32884 0.32892 0.32929 0.33035 0.33227 0.33625 0.34116 0.34218 0.34386 0.38443 0.39721 0.40446 0.43767 0.44453 0.45084 0.46089 0.46300 0.46875 0.47876 0.48946 0.50055 0.51462 0.76054 RFO step: Lambda=-6.13689070D-08. 1 2 0.00116534 0.00000091 0.00000354 0.00000347 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 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 D83 D84 D85 D86 D87 D88 2.43574 2.61910 2.69167 1.92321 2.56493 2.64904 2.58589 1.91932 1.93601 2.63822 1.92211 1.92513 2.92036 2.91735 2.09644 2.09507 2.91958 2.09877 2.09910 2.94028 2.09943 2.09467 2.92171 2.09767 2.09770 2.83982 2.08581 2.09547 2.91752 2.09657 2.09666 2.09079 2.09073 2.08930 2.68576 2.73584 1.88881 2.18111 2.21281 1.84583 2.09407 2.03523 2.15387 2.16430 2.04250 2.07430 1.97532 1.91159 1.91046 1.90221 1.91069 1.84931 1.97275 1.91184 1.90886 1.90723 1.90538 1.85401 1.97503 1.91028 1.91090 1.92082 1.89071 1.85194 1.97878 1.90671 1.90765 1.90677 1.90685 1.85285 1.98579 1.91378 1.91006 1.86082 1.92030 1.86908 1.97150 1.90521 1.90603 1.91155 1.91169 1.85416 1.94157 2.15370 2.18787 1.93664 1.93665 1.94641 1.87769 1.88183 1.88188 1.81349 2.28004 2.18963 2.15035 1.93509 2.19775 2.09145 2.10330 2.08843 0.00122 -3.13003 3.11213 -0.01912 0.00021 -3.13328 -3.10999 0.03971 -0.00212 3.12889 -3.13822 0.00226 -0.00842 3.13446 3.12721 -0.01309 -3.07209 0.07018 -0.00077 3.14151 -3.13942 -1.00825 1.01712 -1.01312 1.11805 -3.13977 1.00738 3.13854 -1.11927 -3.13420 -0.98507 1.03809 1.01743 -3.11661 -1.09346 -0.99794 1.15120 -3.10883 -3.13137 -1.00039 1.02003 1.01806 -3.13414 -1.11372 -1.00277 1.12821 -3.13455 1.08066 -1.00126 -3.04661 -1.06264 3.13862 1.09327 -3.08025 1.12102 -0.92433 3.13959 1.00850 -1.01176 1.00864 -1.12244 3.14048 -1.01137 3.14073 1.12047 1.07784 -2.05193 -3.09355 0.05987 -1.07250 2.08092 1.04042 -1.04614 3.13870 -3.11525 1.08138 -1.01697 -1.08825 3.10838 1.01003 -0.00152 3.13892 3.13252 -0.01023 -3.11633 0.02458 0.03493 -3.10735 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00020 0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00015 -0.00006 -0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00014 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00008 0.00005 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00012 -0.00015 -0.00003 0.00013 -0.00019 -0.00001 0.00011 -0.00041 0.00025 -0.00010 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00011 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00013 0.00014 -0.00011 -0.00026 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00004 0.00005 -0.00009 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00004 -0.00012 0.00008 0.00026 -0.00004 -0.00021 -0.00011 -0.00002 0.00013 0.00001 -0.00014 -0.00164 -0.00179 -0.00002 0.00046 0.00166 0.00213 0.00000 0.00015 -0.00012 -0.00001 0.00021 0.00008 -0.00045 -0.00057 0.00078 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0.00034 -0.00001 -0.00033 -0.00021 -0.00001 0.00021 0.00025 -0.00013 -0.00225 -0.00263 -0.00019 0.00078 0.00235 0.00332 -0.00019 0.00020 -0.00025 0.00006 0.00001 -0.00036 0.00043 0.00007 -0.00021 -0.00046 0.00047 0.00023 0.00058 0.00059 0.00057 0.00051 0.00052 0.00051 0.00050 0.00050 0.00049 0.00068 0.00079 0.00063 0.00074 0.00086 0.00069 0.00079 0.00091 0.00074 -0.00017 -0.00014 -0.00014 -0.00017 -0.00015 -0.00014 -0.00013 -0.00010 -0.00010 0.00005 0.00000 0.00023 0.00005 0.00000 0.00023 0.00001 -0.00004 0.00019 -0.00007 -0.00009 -0.00005 -0.00009 -0.00011 -0.00007 -0.00009 -0.00010 -0.00006 -0.00102 -0.00145 -0.00091 -0.00135 -0.00127 -0.00171 -0.00019 -0.00024 -0.00022 -0.00016 -0.00021 -0.00018 -0.00020 -0.00025 -0.00022 0.00008 0.00041 -0.00083 -0.00050 -0.00006 0.00019 0.00110 0.00134 2.43590 2.61909 2.69161 1.92318 2.56497 2.64896 2.58587 1.91930 1.93618 2.63820 1.92208 1.92511 2.92036 2.91733 2.09645 2.09508 2.91957 2.09876 2.09908 2.94019 2.09944 2.09465 2.92171 2.09765 2.09769 2.83971 2.08583 2.09554 2.91746 2.09657 2.09666 2.09077 2.09071 2.08930 2.68588 2.73572 1.88883 2.18134 2.21249 1.84584 2.09433 2.03477 2.15407 2.16439 2.04248 2.07427 1.97530 1.91157 1.91055 1.90218 1.91072 1.84927 1.97282 1.91182 1.90887 1.90720 1.90534 1.85400 1.97498 1.91022 1.91084 1.92097 1.89081 1.85186 1.97874 1.90673 1.90767 1.90680 1.90684 1.85284 1.98587 1.91385 1.91020 1.86078 1.92031 1.86878 1.97154 1.90522 1.90601 1.91154 1.91169 1.85413 1.94156 2.15374 2.18784 1.93668 1.93669 1.94643 1.87769 1.88178 1.88183 1.81347 2.27997 2.18970 2.15069 1.93508 2.19742 2.09124 2.10330 2.08865 0.00147 -3.13016 3.10987 -0.02176 0.00002 -3.13250 -3.10763 0.04304 -0.00231 3.12909 -3.13847 0.00232 -0.00841 3.13410 3.12765 -0.01302 -3.07231 0.06972 -0.00029 -3.14145 -3.13884 -1.00767 1.01769 -1.01260 1.11856 -3.13926 1.00788 3.13904 -1.11878 -3.13353 -0.98427 1.03872 1.01817 -3.11576 -1.09276 -0.99715 1.15210 -3.10808 -3.13154 -1.00053 1.01990 1.01789 -3.13429 -1.11386 -1.00290 1.12810 -3.13465 1.08071 -1.00126 -3.04638 -1.06259 3.13862 1.09350 -3.08024 1.12097 -0.92414 3.13952 1.00841 -1.01180 1.00855 -1.12255 3.14041 -1.01146 3.14063 1.12041 1.07682 -2.05339 -3.09446 0.05852 -1.07377 2.07921 1.04022 -1.04639 3.13848 -3.11541 1.08117 -1.01715 -1.08845 3.10813 1.00980 -0.00144 3.13932 3.13169 -0.01073 -3.11638 0.02477 0.03603 -3.10601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.006701 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.945523e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 12 14 29 12 15 15 33 34 16 35 36 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 30 31 32 15 16 1.2889 1.386 1.4244 1.0177 1.3573 1.4018 1.3684 1.0157 1.0245 1.3961 1.0171 1.0187 1.5454 1.5438 1.1094 1.1087 1.545 1.1106 1.1108 1.5559 1.111 1.1085 1.5461 1.11 1.1101 1.5028 1.1038 1.1089 1.5439 1.1095 1.1095 1.1064 1.1064 1.1056 1.4212 1.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 12 15 15 33 16 16 35 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 2 2 3 11 11 11 30 30 31 2 2 15 3 3 4 1 1 5 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 14 29 29 15 33 34 34 35 36 36 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 3 10 10 30 31 32 31 32 32 15 16 16 4 14 14 5 14 14 108.2207 124.9684 126.7847 105.7583 119.9815 116.6099 123.4077 124.0054 117.0268 118.8485 113.1775 109.5259 109.4615 108.9886 109.4743 105.9578 113.0301 109.5403 109.3695 109.276 109.1702 106.2269 113.161 109.4512 109.4865 110.0548 108.3297 106.1082 113.3759 109.2464 109.3005 109.2496 109.2547 106.1605 113.7772 109.6516 109.4385 106.6173 110.0251 107.0902 112.9584 109.1605 109.2076 109.5239 109.5315 106.2356 111.2435 123.3977 125.3558 110.9612 110.9619 111.521 107.5838 107.821 107.8239 103.9051 130.637 125.4563 123.2061 110.8723 125.9216 119.8311 120.5105 119.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 14 14 29 29 12 12 29 29 15 15 12 12 33 33 34 34 35 35 36 36 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 2 2 16 16 2 2 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 12 12 12 12 14 14 14 14 12 12 15 15 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 3 10 3 10 15 16 15 16 2 10 4 14 3 14 3 14 1 14 1 14 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 2 3 2 3 2 3 30 31 32 30 31 32 30 31 32 3 4 3 4 1 5 1 0.0699 -179.3374 178.3117 -1.0957 0.0118 -179.5237 -178.1892 2.2753 -0.1214 179.272 -179.8065 0.1295 -0.4823 179.5915 179.1762 -0.75 -176.0181 4.0209 -0.0439 -180.005 -179.8756 -57.7687 58.2766 -58.0475 64.0594 -179.8953 57.7184 179.8252 -64.1295 -179.5767 -56.4401 59.4784 58.2945 -178.5689 -62.6504 -57.1777 65.9588 -178.1226 -179.4143 -57.3183 58.4436 58.3308 -179.5731 -63.8112 -57.4546 64.6415 -179.5966 61.9175 -57.3679 -174.5578 -60.8849 179.8296 62.6398 -176.4851 64.2294 -52.9604 179.8851 57.7831 -57.9693 57.7909 -64.3112 179.9364 -57.9474 179.9506 64.1982 61.7556 -117.5671 -177.2471 3.4302 -61.4496 119.2277 59.6115 -59.9395 179.834 -178.4906 61.9584 -58.2681 -62.3522 178.0969 57.8703 -0.0871 179.8467 179.4801 -0.586 -178.5524 1.4084 2.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690047 0.000000 4.297933 2.280062 0.000000 2.891343 3.599110 2.446765 0.000000 2.263096 3.036638 4.761223 4.480408 0.000000 6.688735 3.528136 3.962673 5.906406 5.995456 0.000000 7.708630 4.686588 5.456321 7.267359 6.730775 1.533932 0.000000 6.670301 3.067255 3.727114 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85933 0.96340 0.84501 1.06990 1.07204 1.28101 0.31321 0.30474 0.44212 1.15915 0.83110 0.82766 0.73804 1.05728 1.06539 0.99940 0.30779 0.30592 0.15416 1.15981 0.83028 0.88799 0.75889 0.90009 0.90630 1.10196 0.13106 0.12682 0.29913 1.15905 0.83133 0.82226 0.73416 1.08640 1.08443 0.98853 0.36487 0.35060 0.18033 1.15914 0.83127 0.82607 0.72839 1.12444 1.06360 0.95766 0.43789 0.32297 0.19552 1.17427 0.81421 0.72313 0.61777 0.88410 0.88170 0.90060 0.09430 0.11328 0.16504 1.17429 0.81421 0.72418 0.61217 0.88254 0.88693 0.89343 0.09688 0.12323 0.15962 1.17429 0.81422 0.72359 0.62178 0.87522 0.89753 0.88824 0.11523 0.14520 0.14865 1.17429 0.81423 0.72522 0.60680 0.88207 0.88172 0.89677 0.09577 0.12131 0.16229 1.17421 0.81420 0.72034 0.66017 0.87340 0.89296 0.92838 0.11122 0.15887 0.18644 1.17429 0.81427 0.72501 0.59850 0.87983 0.88355 0.89712 0.10932 0.10825 0.16892 1.17443 0.81410 0.77442 0.31231 0.87013 0.86706 0.79477 0.03551 0.04474 0.07929 1.17423 0.81434 0.72637 0.67336 0.91237 0.88687 0.91996 0.21136 0.16152 0.22800 1.17415 0.81421 0.74292 0.30963 0.87120 0.87211 0.89920 0.10114 0.09125 0.03956 1.17438 0.81413 0.76908 0.32348 0.83099 0.82812 0.89576 0.10955 0.08036 0.14483 1.17446 0.81399 0.78823 0.19527 0.82849 0.83757 0.85909 0.12840 0.13161 0.08550 0.51334 0.28277 0.51401 0.26938 0.51482 0.29205 0.51543 0.29821 0.51781 0.30445 0.51317 0.26768 0.51435 0.28995 0.51452 0.29094 0.50317 0.25541 0.50843 0.26284 0.51517 0.28968 0.51504 0.28862 0.50207 0.20242 0.51496 0.27080 0.51488 0.27046 0.51568 0.26615 0.49811 0.19408 0.47909 0.16437 0.50856 0.21116 0.49354 0.17881 2.1316 -2.9864 -2.9669 4.7185 -103.3565 -100.9176 -88.2002 3.2325 2.7716 4.4056 -5.8651 -3.4261 9.2912 3.2325 2.7716 4.4056 -38.4226 -19.0422 -33.0875 -2.7087 -20.5702 14.1262 -66.0076 15.1503 1.8652 -17.0043 -6510.9242 -1179.5830 -826.4824 59.3235 186.1520 52.4769 154.1195 307.9386 177.6237 -1340.7166 -1025.2280 -348.6957 99.1081 82.2348 -58.2624 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 0 204.14389999999992 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739089 0.000000 4.294314 2.264155 0.000000 2.829683 3.576327 2.436927 0.000000 2.323939 3.069187 4.767491 4.453077 0.000000 6.836784 3.799634 3.767547 5.746933 6.393369 0.000000 7.850788 4.973343 5.248137 7.052909 7.198592 1.545387 0.000000 6.747530 3.190035 3.634804 5.865249 5.975770 1.543797 2.578664 0.000000 8.336145 5.969856 5.928499 7.415403 7.977966 2.577456 1.544974 3.959141 0.000000 6.093691 2.544043 2.541881 4.921555 5.593680 2.587227 3.971002 1.555929 5.164668 0.000000 9.534031 7.250224 7.425242 8.846993 9.007677 3.963273 2.583186 5.161825 1.546100 6.515670 0.000000 4.620607 1.385967 1.357303 3.515403 4.397327 3.120188 4.545024 2.562162 5.519109 1.502770 6.931133 0.000000 10.258131 8.366947 8.321564 9.485890 9.974058 5.153477 3.960932 6.500915 2.576076 7.740628 1.543885 8.023616 0.000000 2.377413 1.424372 2.324793 2.484832 2.458714 4.737002 5.906739 4.445113 6.649096 3.723840 7.952935 2.276899 8.892657 0.000000 2.927216 2.240923 1.401810 1.368393 3.794569 4.671966 6.011205 4.601427 6.589028 3.664499 8.019847 2.200182 8.837022 1.421242 0.000000 1.288939 2.609744 3.716958 3.064704 1.396086 5.935678 6.932748 5.680106 7.594787 5.094919 8.778333 3.698095 9.652771 1.447742 2.550104 0.000000 7.363117 4.429117 3.822469 5.858241 7.181733 1.109390 2.182891 2.174533 2.809763 2.811316 4.256865 3.458087 5.276314 5.268800 4.912067 6.563348 0.000000 5.896413 3.275262 3.203639 4.872960 5.646009 1.108663 2.181517 2.180287 2.805887 2.809898 4.247738 2.760857 5.266537 3.958014 3.875022 5.087067 1.770925 0.000000 8.790092 5.664332 5.924969 7.916159 8.029769 2.183992 1.110619 2.810351 2.180207 4.265273 2.815451 5.138366 4.253518 6.731133 6.825335 7.814804 2.542567 3.098905 0.000000 7.596821 4.809495 5.541188 7.212056 6.683973 2.181911 1.110793 2.811709 2.178965 4.260644 2.806994 4.692309 4.246087 5.756393 6.115752 6.616351 3.098729 2.539242 1.776742 0.000000 6.478934 2.953259 4.069929 6.083641 5.369011 2.181705 2.798334 1.110968 4.243712 2.200158 5.269561 2.837162 6.674302 4.271028 4.764559 5.316845 3.093436 2.551766 3.115042 2.572883 0.000000 7.814521 4.179053 4.537212 6.862892 6.956106 2.180286 2.821663 1.108450 4.257730 2.175854 5.298661 3.491289 6.697050 5.484997 5.608292 6.724267 2.521640 3.095257 2.597954 3.156850 1.773767 0.000000 7.578617 5.644595 5.579253 6.753297 7.388437 2.799799 2.179391 4.242768 1.110037 5.273124 2.180421 5.317142 2.802249 6.112372 6.042790 6.946470 3.123739 2.570477 3.095432 2.536884 4.441377 4.786820 0.000000 8.782120 6.396344 5.972171 7.511771 8.630285 2.809496 2.180105 4.248264 1.110054 5.285987 2.180499 5.724357 2.803565 7.046375 6.770591 8.103349 2.584941 3.133317 2.533535 3.095129 4.779864 4.443301 1.774913 0.000000 6.660329 3.400825 2.605101 5.031694 6.465529 2.815446 4.262273 2.189594 5.284006 1.103764 6.699338 2.103644 7.822155 4.363718 3.947460 5.797209 2.586100 3.123589 4.467301 4.796116 3.109104 2.532881 5.447212 5.170978 0.000000 6.479471 2.875772 3.248804 5.527832 5.750170 3.531978 4.763778 2.190636 6.083106 1.108876 7.345123 2.151550 8.649822 4.136274 4.251802 5.412435 3.792185 3.839937 4.904479 4.937754 2.548880 2.458468 6.260822 6.242731 1.779684 0.000000 9.318393 7.131684 7.627664 8.966442 8.595072 4.246902 2.809177 5.276887 2.178834 6.689859 1.109457 7.021460 2.181596 7.834347 8.090708 8.523215 4.786546 4.435938 3.137756 2.575494 5.148369 5.480401 2.534854 3.094282 7.044829 7.453071 0.000000 10.321853 7.741738 7.920721 9.551525 9.684575 4.254749 2.811393 5.283094 2.179480 6.701634 1.109504 7.336052 2.181729 8.584123 8.648845 9.490849 4.454905 4.785260 2.587163 3.128559 5.444925 5.185019 3.094692 2.534896 6.834985 7.439665 1.774883 0.000000 4.245640 1.017719 3.234481 4.539599 2.973121 3.969690 4.927229 3.148997 6.064108 2.827968 7.206214 2.138567 8.424779 2.191043 3.233836 2.990364 4.762790 3.597654 5.543980 4.575013 2.584222 4.045718 5.822396 6.616865 3.854137 2.932172 6.963503 7.641776 0.000000 10.658590 8.713875 8.393518 9.600329 10.535944 5.311800 4.282614 6.717476 2.841075 7.861088 2.197688 8.205795 1.106399 9.230943 9.012603 10.092976 5.200395 5.487059 4.474789 4.810063 7.061336 6.851036 3.161412 2.615505 7.786319 8.800720 3.107909 2.548956 8.866474 0.000000 9.688229 8.176840 8.120546 9.020071 9.540939 5.308719 4.283139 6.715106 2.843631 7.854277 2.197673 7.927979 1.106368 8.537892 8.479909 9.187119 5.492593 5.187365 4.817128 4.469147 6.835868 7.080493 2.616959 3.167450 7.975927 8.814990 2.546234 3.107927 8.288258 1.785430 0.000000 11.166756 9.282131 9.363172 10.528051 10.772272 6.094557 4.780981 7.357363 3.539574 8.673281 2.204158 9.000918 1.105612 9.838408 9.858481 10.542262 6.267459 6.256889 4.942649 4.934274 7.451390 7.480172 3.819718 3.819310 8.795722 9.534340 2.530524 2.528159 9.263908 1.787522 1.787529 0.000000 3.798933 4.299204 2.659860 1.015659 5.462714 5.972609 7.320863 6.195626 7.582202 5.196671 9.054607 3.940151 9.609359 3.386213 2.071981 4.077854 5.894959 5.157209 8.142853 7.621040 6.574277 7.128659 6.950275 7.531037 5.088423 5.851937 9.291090 9.733848 5.302053 9.608499 9.162518 10.681658 0.000000 2.094630 3.992795 3.331231 1.024490 4.098859 6.465340 7.680165 6.577017 8.009478 5.708336 9.373902 4.237846 9.974747 2.671475 2.044002 2.723563 6.683485 5.524606 8.597139 7.724747 6.658016 7.614354 7.264545 8.196418 5.934583 6.261384 9.402517 10.140499 4.857292 10.162963 9.427304 10.985305 1.796375 0.000000 3.261004 2.818333 4.852761 5.026158 1.017137 6.051833 6.786089 5.463654 7.713079 5.193207 8.688513 4.203182 9.770593 2.714193 4.132984 2.138215 6.911835 5.443281 7.530249 6.202070 4.739871 6.368333 7.241645 8.411648 6.161910 5.234947 8.233902 9.280975 2.400403 10.363278 9.433839 10.531494 6.004356 4.838080 0.000000 2.509044 4.084855 5.689453 5.066173 1.018735 7.335080 8.068162 6.965231 8.777960 6.612324 9.739655 5.400082 10.645451 3.364859 4.609285 2.068679 8.137330 6.552130 8.923797 7.498919 6.321016 7.943350 8.131415 9.466286 7.477368 6.754719 9.266839 10.458872 3.968409 11.251141 10.148566 11.406973 6.080547 4.534202 1.752800 0.000000 0.7221366 0.1871933 0.1754455 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8033 LenP2D= 25635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.37D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -724.072406655893 -724.014475579995 0.057931075898 -724.323512993731 -0.309037413737 -724.248292419158 0.075220574573 -724.438733077280 -0.190440658122 -724.483788090586 -0.045055013306 -724.484396769161 -0.000608678574 -724.484891854035 -0.000495084875 -724.484932150874 -0.000040296839 -724.484942475528 -0.000010324654 -724.484555174096 0.000387301433 -724.484555063571 0.000000110524 -724.484555543470 -0.000000479898 -724.484555731889 -0.000000188419 -724.484555771671 -0.000000039782 -724.484555773818 -0.000000002147 -724.484555773892 -0.000000000074 -724.484555773923 -0.000000000031 -724.484555773935 -0.000000000011 -724.484555774 19 7.213158902474e+02 -3.835570620103e+03 1.315898868259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38620111e-01 -1.17492570e+00 -1.16726015e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 7 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 1 1 1 -0.046914266 0.049218340 0.031071818 -0.008321234 0.006167916 0.024160686 0.001970016 0.002858013 -0.007452996 -0.006176339 -0.001547553 -0.004432903 0.001397993 -0.001546975 0.004123051 -0.000237653 -0.001946180 -0.001879084 -0.001150915 0.003972139 0.004588874 0.002556316 -0.003643095 0.002249796 0.002071238 -0.002928331 -0.003845434 -0.000710348 -0.013185804 0.010318783 0.000910701 0.001093785 0.000185305 -0.010431265 0.006875336 0.004306701 0.005128972 0.002274569 -0.002629203 -0.000685258 0.001095566 0.005826937 0.007683092 -0.006335146 -0.008786082 0.037047228 -0.036979657 -0.030416050 0.000688717 -0.001721817 0.000293553 -0.000291451 0.000046886 -0.001368548 0.001120301 -0.001045301 0.001128501 -0.001173023 0.000883947 -0.001969763 -0.000696440 0.000971559 -0.003451300 -0.000432664 0.001079998 0.000010898 -0.001114079 0.000704362 -0.001445140 0.001061372 -0.001165941 0.001277703 -0.003787559 0.003472380 -0.007417024 0.000818976 0.000737311 -0.001068730 -0.001357946 0.000079628 -0.000771931 0.000071450 -0.001117619 0.000996432 0.008763032 -0.006490566 -0.013391891 0.001577852 -0.000598913 0.006510897 -0.004594990 0.004693489 -0.001197614 0.005848853 0.001416467 -0.003678589 0.002799353 -0.003190033 0.010972977 0.001775636 0.002737928 -0.005535307 0.010339181 -0.014586323 -0.005983770 -0.005554849 0.007649637 -0.001301551 0.049218340 0.010580564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.494061975830 -724.494080269851 -0.000018294020 -724.494079512593 0.000000757258 -724.494080385984 -0.000000873391 -724.494080399527 -0.000000013543 -724.494080403969 -0.000000004442 -724.494080404346 -0.000000000377 -724.494080404348 -0.000000000002 -724.494080404359 -0.000000000011 -724.494080404 9 7.208871370535e+02 -3.818155972770e+03 1.307536840572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.719949 -14.053769 -14.015283 -13.994080 -13.981448 -10.000711 -9.967512 -9.962087 -9.927628 -9.912102 -9.904749 -9.888929 -9.888464 -9.887282 -9.884929 -9.877971 -0.939941 -0.924079 -0.836308 -0.815775 -0.786019 -0.738320 -0.714614 -0.684557 -0.658074 -0.617184 -0.577495 -0.566810 -0.549171 -0.523799 -0.521270 -0.511258 -0.505170 -0.479483 -0.450431 -0.432993 -0.427993 -0.410953 -0.403533 -0.393231 -0.380596 -0.376612 -0.372814 -0.354916 -0.344998 -0.340975 -0.333216 -0.328172 -0.318405 -0.304163 -0.295871 -0.288896 -0.281517 -0.279814 -0.272512 -0.266438 -0.226455 -0.219956 -0.218009 -0.200492 -0.162001 -0.046852 0.013052 0.016158 0.069592 0.084354 0.087889 0.089597 0.094144 0.097794 0.106967 0.113405 0.118908 0.131202 0.134295 0.142198 0.147187 0.152632 0.155231 0.159106 0.160729 0.171677 0.178349 0.184374 0.185963 0.190593 0.194724 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31.478428 31.502296 31.578348 41.569240 29.118409 22.044786 22.046364 22.046037 22.046626 15.958288 15.955725 15.955894 15.954370 15.956677 15.958359 15.957986 15.958045 15.958972 15.958271 15.957720 1.911268 2.317094 1.960909 2.160207 2.072437 1.364917 1.389499 1.556334 1.570991 1.496788 1.644263 1.606667 1.559454 1.580871 1.463284 1.191660 1.400698 1.454001 1.499037 1.567105 0.973631 1.096517 1.052906 1.477904 1.258186 1.126177 1.144749 1.190054 1.551240 1.778123 1.504719 1.334006 1.193781 1.117828 1.208606 1.482512 1.068615 1.180672 1.016579 1.474121 1.617944 1.918610 1.995972 2.374979 1.705126 1.968599 2.056700 1.292973 1.285301 1.147191 1.736702 1.321763 1.298888 1.245174 1.107147 1.078222 1.320787 1.440080 1.321042 1.123781 1.183291 1.234069 0.995139 1.450775 1.550757 1.272520 0.969745 1.496790 1.213311 1.290304 1.274085 1.335862 1.327759 1.552383 1.314093 1.689963 1.830710 1.571443 1.539052 1.406815 1.421238 1.437991 1.348525 1.279070 1.443517 1.451392 1.436498 1.176582 1.414490 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N N 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 H H H -0.283164 -0.445881 -0.102329 -0.601969 -0.646943 -0.368421 -0.367467 -0.403942 -0.360484 -0.520185 -0.359047 0.233244 -0.708373 0.084614 0.029317 0.157405 0.203893 0.216609 0.193135 0.186363 0.177734 0.219142 0.195700 0.194532 0.241423 0.228735 0.195148 0.196342 0.295507 0.214240 0.214665 0.218167 0.307807 0.356545 0.280281 0.327656 0.00000 -10.00071 -9.96751 -9.96209 -9.92763 -9.91210 -9.90475 -9.88893 -9.88846 -9.88728 -9.88493 -9.87797 -0.93994 -0.92408 -0.83631 -0.81578 -0.78602 -0.73832 -0.71461 -0.68456 -0.65807 -0.61718 -0.57749 -0.56681 -0.54917 -0.52380 -0.52127 -0.51126 -0.50517 -0.47948 -0.45043 -0.43299 -0.42799 -0.41095 -0.40353 -0.39323 -0.38060 -0.37661 -0.37281 -0.35492 -0.34500 -0.34097 -0.33322 -0.32817 -0.31840 -0.30416 -0.29587 -0.28890 -0.28152 -0.27981 -0.27251 -0.26644 -0.22645 -0.21996 -0.21801 -0.20049 -0.16200 -0.04685 0.01305 0.01616 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22.58361 22.61380 22.64382 22.66147 22.67516 22.68408 22.68728 31.45522 31.47843 31.50230 31.57835 41.56924 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71995 -14.05377 -14.01528 -13.99408 -13.98145 -10.00071 -9.96751 -9.96209 -9.92763 -9.91210 -9.90475 -9.88893 -9.88846 -9.88728 -9.88493 -9.87797 -0.93994 -0.92408 -0.83631 -0.81578 -0.78602 -0.73832 -0.71461 -0.68456 -0.65807 -0.61718 -0.57749 -0.56681 -0.54917 -0.52380 -0.52127 -0.51126 -0.50517 -0.47948 -0.45043 -0.43299 -0.42799 -0.41095 -0.40353 -0.39323 -0.38060 -0.37661 -0.37281 -0.35492 -0.34500 -0.34097 -0.33322 -0.32817 -0.31840 -0.30416 -0.29587 -0.28890 -0.28152 -0.27981 -0.27251 -0.26644 -0.22645 -0.21996 -0.21801 -0.20049 -0.16200 -0.04685 0.01305 0.01616 0.06959 0.08435 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13249 0.85926 0.96586 0.87057 1.09644 1.04049 1.24399 0.37259 0.30389 0.44650 1.15916 0.83110 0.82741 0.74070 1.06854 1.04879 0.99889 0.32058 0.27653 0.17363 1.15979 0.83030 0.88695 0.74929 0.92299 0.89842 1.09832 0.17804 0.07746 0.29093 1.15903 0.83136 0.81849 0.73456 1.10838 1.05913 0.99270 0.38554 0.32658 0.20683 1.15912 0.83132 0.82214 0.73032 1.11330 1.05618 0.97252 0.42274 0.31899 0.21700 1.17429 0.81422 0.72311 0.62395 0.87876 0.88343 0.89582 0.09167 0.12253 0.15576 1.17431 0.81422 0.72373 0.61886 0.87692 0.88512 0.88963 0.09490 0.12512 0.15765 1.17433 0.81422 0.72466 0.62667 0.86456 0.89674 0.88345 0.10546 0.14859 0.15433 1.17431 0.81424 0.72486 0.61273 0.87718 0.88151 0.89178 0.09322 0.12597 0.15777 1.17423 0.81420 0.72059 0.67057 0.86695 0.88715 0.93396 0.11415 0.15000 0.19571 1.17431 0.81428 0.72457 0.60658 0.87449 0.88142 0.89263 0.10765 0.11408 0.16580 1.17442 0.81410 0.77415 0.30898 0.85555 0.87920 0.80057 0.05155 0.02633 0.09673 1.17426 0.81436 0.72497 0.68432 0.90432 0.88262 0.91210 0.20728 0.16854 0.22219 1.17415 0.81423 0.74290 0.30071 0.89328 0.84771 0.90253 0.10780 0.06569 0.04676 1.17438 0.81411 0.76969 0.32142 0.82921 0.83592 0.89418 0.11150 0.06607 0.14173 1.17451 0.81403 0.78496 0.22422 0.82129 0.82918 0.84356 0.14800 0.10746 0.08262 0.51280 0.29060 0.51315 0.26857 0.51344 0.30078 0.51354 0.30398 0.51497 0.30483 0.51391 0.27158 0.51312 0.29538 0.51334 0.29716 0.50862 0.24408 0.51041 0.26741 0.51419 0.29239 0.51415 0.29211 0.49487 0.21196 0.51089 0.27871 0.51084 0.27786 0.51142 0.27383 0.49126 0.19658 0.47081 0.15981 0.49768 0.21323 0.48757 0.17784 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 O N N N N 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 H H H -0.332073 -0.445331 -0.092498 -0.622601 -0.643639 -0.363535 -0.360449 -0.393009 -0.353560 -0.527518 -0.355806 0.218432 -0.694969 0.104248 0.041790 0.170172 0.196600 0.218283 0.185782 0.182481 0.180207 0.214507 0.191502 0.189500 0.247302 0.222187 0.193417 0.193744 0.293164 0.210403 0.211308 0.214752 0.312156 0.369377 0.289085 0.334589 0.00000 8.15725503e-01 -1.27210996e+00 -1.25091761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0734 -3.2334 -3.1795 4.9863 -107.6770 -97.4952 -87.5790 5.3600 6.7484 6.9160 -10.0933 0.0886 10.0047 5.3600 6.7484 6.9160 -7.4591 -17.9253 -26.9674 -8.2031 -29.2030 -13.3368 -66.1556 15.6695 8.5145 -22.4634 -6975.0411 -1198.9195 -748.6019 71.9946 219.8624 17.3362 108.3310 236.5944 137.6815 -1395.1273 -1078.6297 -317.2550 68.6329 25.4075 -61.6346 0 -724.4940804 4.66E-9 2.099E-5 -7.5041059,0.0658478,7.4382581,3.985031,5.0172544,5.141899 C01 [X(C11H20N4O1)] 0.8157255 -1.27211 -1.2509176 @ -0.000001860 -0.000002236 -0.000020746 -0.000041673 -0.000083421 0.000032847 -0.000022272 -0.000000734 -0.000012505 0.000025526 -0.000048285 0.000027856 -0.000016601 -0.000009671 -0.000001918 -0.000004609 -0.000008759 -0.000013798 0.000001717 0.000008323 0.000000818 -0.000008727 -0.000007044 -0.000000900 -0.000002870 0.000001844 0.000004780 -0.000007821 0.000038178 -0.000031369 0.000007443 0.000029580 0.000018603 0.000033935 -0.000013198 -0.000011726 -0.000018413 -0.000002606 0.000013014 0.000010040 0.000023662 -0.000054836 0.000049387 -0.000022061 0.000054818 -0.000000929 -0.000039729 0.000028640 -0.000000617 -0.000002399 -0.000001367 -0.000004364 -0.000002623 0.000005224 0.000002886 0.000010584 -0.000003784 0.000005163 0.000014040 0.000003307 0.000018000 0.000006224 -0.000014585 0.000011340 0.000008064 -0.000013636 -0.000001480 0.000003735 0.000012340 -0.000003777 0.000005100 0.000004946 -0.000010812 -0.000021890 -0.000009328 0.000000885 -0.000024313 -0.000004542 0.000001567 0.000017284 0.000009134 -0.000000107 0.000015150 0.000004261 0.000020299 0.000064223 -0.000023736 -0.000003669 0.000014068 0.000012352 0.000000249 0.000012528 0.000018496 -0.000000258 0.000024096 0.000021485 -0.000011166 -0.000010970 0.000000735 -0.000036010 -0.000013366 -0.000031822 0.000003608 0.000021886 -0.000021688 0.000005990 -0.000005264 -0.000001369 204.14389999999992 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000285732 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14498.inp" -scrdir="/scratch/" chk=000285732-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 000285732 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 16 14 14 14 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 (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| 0.000351 0.000096 0.117663 0.028799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.474414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.2378973262 200 464 200 61 61 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 36 36 36 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 0 204.14389999999992 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739090 0.000000 4.294314 2.264155 0.000000 2.829683 3.576327 2.436927 0.000000 2.323940 3.069187 4.767491 4.453077 0.000000 6.836784 3.799634 3.767547 5.746934 6.393368 0.000000 7.850788 4.973343 5.248137 7.052910 7.198592 1.545387 0.000000 6.747531 3.190035 3.634804 5.865249 5.975770 1.543797 2.578665 0.000000 8.336145 5.969856 5.928500 7.415404 7.977966 2.577456 1.544974 3.959141 0.000000 6.093691 2.544042 2.541881 4.921555 5.593679 2.587227 3.971003 1.555929 5.164668 0.000000 9.534031 7.250223 7.425242 8.846993 9.007677 3.963273 2.583186 5.161826 1.546100 6.515670 0.000000 4.620607 1.385967 1.357303 3.515404 4.397327 3.120187 4.545024 2.562161 5.519109 1.502770 6.931132 0.000000 10.258131 8.366948 8.321565 9.485891 9.974059 5.153478 3.960932 6.500916 2.576076 7.740629 1.543885 8.023616 0.000000 2.377413 1.424372 2.324793 2.484832 2.458714 4.737002 5.906739 4.445114 6.649096 3.723840 7.952934 2.276900 8.892657 0.000000 2.927217 2.240923 1.401810 1.368393 3.794569 4.671966 6.011206 4.601427 6.589028 3.664499 8.019847 2.200182 8.837023 1.421242 0.000000 1.288939 2.609744 3.716957 3.064704 1.396086 5.935678 6.932748 5.680106 7.594787 5.094918 8.778333 3.698095 9.652771 1.447742 2.550104 0.000000 7.363117 4.429116 3.822470 5.858242 7.181732 1.109390 2.182890 2.174533 2.809763 2.811316 4.256865 3.458086 5.276315 5.268800 4.912067 6.563348 0.000000 5.896413 3.275261 3.203639 4.872960 5.646009 1.108664 2.181518 2.180287 2.805888 2.809898 4.247739 2.760856 5.266538 3.958014 3.875022 5.087067 1.770925 0.000000 8.790092 5.664332 5.924969 7.916160 8.029769 2.183992 1.110619 2.810352 2.180207 4.265273 2.815451 5.138366 4.253518 6.731133 6.825335 7.814804 2.542567 3.098905 0.000000 7.596821 4.809494 5.541188 7.212057 6.683972 2.181911 1.110794 2.811710 2.178966 4.260644 2.806994 4.692309 4.246088 5.756392 6.115752 6.616351 3.098729 2.539242 1.776743 0.000000 6.478934 2.953259 4.069929 6.083642 5.369010 2.181705 2.798335 1.110969 4.243713 2.200158 5.269562 2.837161 6.674303 4.271028 4.764559 5.316844 3.093437 2.551766 3.115043 2.572883 0.000000 7.814522 4.179053 4.537212 6.862892 6.956106 2.180286 2.821663 1.108450 4.257730 2.175855 5.298661 3.491289 6.697051 5.484997 5.608293 6.724268 2.521639 3.095257 2.597954 3.156850 1.773768 0.000000 7.578617 5.644594 5.579253 6.753298 7.388437 2.799799 2.179391 4.242768 1.110037 5.273124 2.180421 5.317141 2.802250 6.112371 6.042790 6.946470 3.123739 2.570477 3.095432 2.536885 4.441377 4.786820 0.000000 8.782119 6.396344 5.972171 7.511771 8.630284 2.809496 2.180105 4.248264 1.110053 5.285987 2.180499 5.724356 2.803565 7.046375 6.770591 8.103349 2.584941 3.133317 2.533535 3.095129 4.779864 4.443301 1.774912 0.000000 6.660330 3.400825 2.605101 5.031694 6.465528 2.815446 4.262273 2.189594 5.284007 1.103765 6.699339 2.103645 7.822157 4.363718 3.947460 5.797209 2.586101 3.123589 4.467301 4.796116 3.109104 2.532881 5.447212 5.170979 0.000000 6.479472 2.875773 3.248804 5.527833 5.750170 3.531978 4.763778 2.190636 6.083107 1.108876 7.345123 2.151551 8.649823 4.136275 4.251803 5.412436 3.792185 3.839937 4.904480 4.937754 2.548881 2.458469 6.260823 6.242731 1.779684 0.000000 9.318393 7.131684 7.627664 8.966443 8.595071 4.246902 2.809177 5.276888 2.178835 6.689859 1.109457 7.021459 2.181596 7.834347 8.090708 8.523215 4.786546 4.435939 3.137756 2.575495 5.148369 5.480401 2.534854 3.094282 7.044830 7.453072 0.000000 10.321853 7.741738 7.920722 9.551526 9.684575 4.254749 2.811393 5.283094 2.179480 6.701634 1.109505 7.336052 2.181730 8.584123 8.648846 9.490849 4.454905 4.785261 2.587163 3.128560 5.444926 5.185019 3.094693 2.534896 6.834985 7.439664 1.774884 0.000000 4.245640 1.017719 3.234481 4.539599 2.973121 3.969690 4.927230 3.148998 6.064109 2.827968 7.206214 2.138567 8.424780 2.191043 3.233836 2.990363 4.762791 3.597654 5.543981 4.575013 2.584222 4.045719 5.822396 6.616865 3.854137 2.932173 6.963504 7.641777 0.000000 10.658590 8.713875 8.393519 9.600330 10.535944 5.311801 4.282614 6.717477 2.841075 7.861089 2.197688 8.205795 1.106399 9.230943 9.012604 10.092977 5.200395 5.487060 4.474789 4.810064 7.061337 6.851036 3.161412 2.615505 7.786320 8.800720 3.107909 2.548957 8.866474 0.000000 9.688229 8.176840 8.120546 9.020072 9.540939 5.308720 4.283139 6.715106 2.843631 7.854277 2.197673 7.927979 1.106368 8.537891 8.479910 9.187120 5.492593 5.187366 4.817128 4.469148 6.835869 7.080493 2.616959 3.167450 7.975927 8.814990 2.546234 3.107928 8.288258 1.785430 0.000000 11.166756 9.282130 9.363173 10.528051 10.772271 6.094557 4.780981 7.357363 3.539574 8.673281 2.204158 9.000917 1.105611 9.838407 9.858482 10.542262 6.267459 6.256889 4.942648 4.934275 7.451390 7.480172 3.819719 3.819310 8.795723 9.534340 2.530524 2.528160 9.263909 1.787522 1.787529 0.000000 3.798933 4.299204 2.659860 1.015658 5.462714 5.972609 7.320863 6.195626 7.582202 5.196671 9.054607 3.940151 9.609359 3.386213 2.071981 4.077854 5.894960 5.157209 8.142853 7.621040 6.574277 7.128659 6.950275 7.531037 5.088423 5.851937 9.291091 9.733848 5.302053 9.608499 9.162518 10.681658 0.000000 2.094630 3.992795 3.331231 1.024490 4.098859 6.465340 7.680165 6.577017 8.009478 5.708336 9.373901 4.237846 9.974747 2.671474 2.044002 2.723564 6.683485 5.524606 8.597139 7.724747 6.658016 7.614354 7.264544 8.196417 5.934583 6.261384 9.402517 10.140499 4.857292 10.162963 9.427304 10.985305 1.796375 0.000000 3.261004 2.818333 4.852761 5.026158 1.017136 6.051833 6.786089 5.463654 7.713080 5.193206 8.688513 4.203182 9.770593 2.714192 4.132984 2.138214 6.911835 5.443281 7.530250 6.202070 4.739871 6.368333 7.241645 8.411648 6.161910 5.234948 8.233902 9.280975 2.400403 10.363279 9.433839 10.531494 6.004356 4.838079 0.000000 2.509043 4.084855 5.689452 5.066173 1.018735 7.335079 8.068162 6.965230 8.777960 6.612323 9.739654 5.400081 10.645451 3.364858 4.609284 2.068678 8.137329 6.552129 8.923796 7.498918 6.321016 7.943349 8.131414 9.466285 7.477368 6.754719 9.266838 10.458872 3.968408 11.251141 10.148565 11.406973 6.080546 4.534202 1.752799 0.000000 C11H20N4O 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 0 204.14389999999992 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,4,5,2,3,1/CRV:8.3,9.3,10.3,11.3,15.2,16.1/rA:36O1NN2NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s2s3s10;s11;s2;s3s4s14;s1s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7221366 0.1871933 0.1754455 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= 9316 NPrTT= 46756 LenC2= 8033 LenP2D= 25635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.37D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -724.090712869324 -723.906095406500 0.184617462823 -724.281515266860 -0.375419860360 -724.259719310938 0.021795955922 -724.445156351455 -0.185437040517 -724.490148883373 -0.044992531919 -724.493406628203 -0.003257744830 -724.494025028538 -0.000618400335 -724.494067578239 -0.000042549701 -724.494073592024 -0.000006013786 -724.494088921693 -0.000015329669 -724.494087971900 0.000000949793 -724.494089266128 -0.000001294228 -724.494089246672 0.000000019455 -724.494089282998 -0.000000036325 -724.494089284741 -0.000000001744 -724.494089284828 -0.000000000087 -724.494089284797 0.000000000031 -724.494089284823 -0.000000000026 -724.494089285 19 7.208870772323e+02 -3.818155818430e+03 1.307536754587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085813. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 2.90D+02 8.65D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 7.24D+01 1.52D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 2.54D-01 5.11D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 9.38D-05 8.37D-04. 56 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 5.94D-09 6.15D-06. 4 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 5.65D-13 1.00D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 2.91D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.407 -28.158 143.346 1.772 3.798 156.419 232.589 -78.784 250.790 5.341 16.842 317.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1848.900S 2018-03-28T16:41:17.000+02:00 -18.71995 -14.05378 -14.01528 -13.99408 -13.98146 -10.00071 -9.96752 -9.96209 -9.92763 -9.91210 -9.90475 -9.88892 -9.88846 -9.88728 -9.88492 -9.87797 -0.93994 -0.92408 -0.83631 -0.81578 -0.78602 -0.73832 -0.71461 -0.68456 -0.65807 -0.61719 -0.57749 -0.56681 -0.54917 -0.52380 -0.52127 -0.51125 -0.50517 -0.47948 -0.45043 -0.43300 -0.42799 -0.41096 -0.40353 -0.39323 -0.38060 -0.37661 -0.37281 -0.35492 -0.34500 -0.34097 -0.33321 -0.32817 -0.31840 -0.30416 -0.29587 -0.28890 -0.28151 -0.27981 -0.27251 -0.26644 -0.22646 -0.21996 -0.21801 -0.20049 -0.16200 -0.04685 0.01305 0.01616 0.06959 0.08435 0.08789 0.08959 0.09414 0.09779 0.10696 0.11341 0.11890 0.13119 0.13427 0.14220 0.14718 0.15263 0.15523 0.15911 0.16073 0.17167 0.17834 0.18437 0.18596 0.19058 0.19473 0.19686 0.20383 0.22151 0.22650 0.22753 0.23253 0.24266 0.24726 0.24872 0.25362 0.27489 0.28067 0.28300 0.28948 0.29433 0.30362 0.30933 0.31316 0.32717 0.33817 0.34772 0.35687 0.36199 0.36320 0.36553 0.36921 0.38086 0.39235 0.40634 0.42051 0.42163 0.42978 0.43385 0.43948 0.44792 0.45964 0.47931 0.48634 0.49110 0.49470 0.50343 0.50773 0.52166 0.52420 0.53317 0.53453 0.55570 0.59269 0.59810 0.62031 0.65640 0.66766 0.70059 0.73819 0.75401 0.75875 0.79565 0.80662 0.81195 0.84253 0.85775 0.86889 0.89055 0.90760 0.92461 0.94040 0.94800 0.97267 0.98009 0.99162 1.00734 1.00988 1.02194 1.02626 1.05600 1.07840 1.08602 1.08633 1.10298 1.11355 1.13671 1.15198 1.15988 1.16254 1.16842 1.17476 1.19327 1.23550 1.25505 1.32197 1.35095 1.37283 1.41575 1.44267 1.49941 1.53028 1.69926 22.36851 22.46092 22.52036 22.56652 22.58361 22.61380 22.64382 22.66147 22.67516 22.68408 22.68728 31.45522 31.47842 31.50229 31.57833 41.56924 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 O N N N N 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 H H H -0.332098 -0.445161 -0.092382 -0.622581 -0.643668 -0.363462 -0.360426 -0.393250 -0.353551 -0.527178 -0.355647 0.218045 -0.695127 0.104231 0.041721 0.170230 0.196578 0.218308 0.185772 0.182462 0.180255 0.214555 0.191496 0.189487 0.247237 0.222156 0.193367 0.193704 0.293162 0.210436 0.211337 0.214781 0.312158 0.369380 0.289087 0.334587 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 O N N N N C C C C C C C C C C C -0.332098 -0.151999 -0.092382 0.058956 -0.019995 0.051424 0.007808 0.001559 0.027432 -0.057785 0.031425 0.218045 -0.058573 0.104231 0.041721 0.170230 0.00000 -8.81571430e-01 6.50482412e-01 -1.62724947e+00 1.64406861e+02 -2.81575695e+01 1.43345588e+02 1.77153428e+00 3.79834415e+00 1.56419227e+02 -8.3724 -3.1243 -0.0003 0.0004 0.0008 9.7507 11.0892 23.2572 48.4748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4599 22.7083 48.3987 53.0274 63.0900 87.5055 110.1731 121.2080 134.5349 149.1661 199.4798 211.9156 239.2146 247.5965 277.6477 285.4359 334.5818 354.4919 378.3292 402.8014 422.9947 429.1847 490.5126 513.0761 523.4844 539.8187 603.2001 641.8775 653.3312 666.1597 694.4547 722.5485 738.1867 752.2105 777.4002 803.0194 845.4143 882.5881 895.1351 952.0807 982.1785 988.3792 1010.6679 1022.8224 1044.2216 1046.1334 1070.7479 1081.0642 1101.1551 1116.1770 1135.1763 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