Gaussian 09 GINC-KIMIK2025 CBGUSER 000270699 EM64L-G09RevD.01 16-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18024.inp" -scrdir="/scratch/" chk=000270699.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 000270699 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 12 12 13 13 14 11 3 4 7 8 9 5 15 16 6 17 18 8 21 22 10 19 20 12 11 13 11 23 24 14 25 14 26 27 1.2144 1.4096 1.4929 1.494 1.4296 1.4166 1.5333 1.1127 1.1128 1.5317 1.1053 1.11 1.5037 1.1107 1.1092 1.5273 1.1129 1.1144 1.3898 1.4755 1.4088 1.5189 1.1126 1.1084 1.4062 1.0911 1.3865 1.0949 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 2 5 5 15 4 4 4 6 6 17 5 5 5 8 8 21 2 2 2 10 10 19 3 3 6 3 3 11 7 7 7 11 11 23 1 1 9 8 8 14 9 9 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 7 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 8 21 22 21 22 22 10 19 20 19 20 20 6 12 12 11 13 13 11 23 24 23 24 24 9 10 10 14 25 25 14 26 26 13 27 27 118.1365 116.9359 113.8344 120.9413 119.8078 119.1098 109.4349 111.4471 107.9146 110.4521 110.1359 107.4024 110.2079 110.0589 109.7609 110.7011 109.7399 106.2968 111.805 110.1857 109.5134 108.9906 110.3874 105.7832 109.846 108.4707 111.1904 109.8288 110.1943 107.2543 120.8007 119.3945 119.7958 121.774 119.8274 118.3839 111.9937 110.6684 110.7153 107.71 110.0583 105.451 123.5636 120.4582 115.9509 121.3305 119.7904 118.8779 120.7737 118.2829 120.9433 119.56 119.8212 120.6188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 9 9 2 2 8 8 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 21 21 22 22 2 2 2 19 19 19 20 20 20 3 3 6 6 3 3 13 13 3 3 11 11 7 7 23 23 24 24 8 8 25 25 9 9 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 8 9 8 9 5 15 16 5 15 16 10 19 20 10 19 20 6 12 6 12 11 13 11 13 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 3 12 3 12 3 12 11 23 24 11 23 24 11 23 24 14 25 14 25 1 10 1 10 14 26 14 26 1 9 1 9 1 9 13 27 13 27 12 27 12 27 -17.2013 167.1547 -158.9901 25.3659 44.1424 -78.3179 163.9912 -172.9334 64.6063 -53.0846 -50.6972 -170.7486 71.5479 165.9096 45.8582 -71.8453 5.8506 -175.2418 -178.4755 0.4322 -2.7093 175.871 -178.4332 0.1471 -60.0169 177.6118 60.9578 63.0355 -59.3358 -175.9898 -178.493 59.1357 -57.5183 49.3694 -71.997 172.043 171.3615 49.9951 -65.9649 -71.6179 167.0157 51.0558 -22.6537 158.443 99.401 -79.5023 -144.8279 36.2689 53.4985 -66.7008 176.7426 172.7209 52.5216 -64.035 -69.3362 170.4645 53.9078 -0.7271 179.6847 178.1916 -1.3966 -174.3608 7.5365 7.0391 -171.0636 -0.4512 179.6351 178.177 -1.7368 148.5399 -33.2941 -89.5507 88.6153 24.926 -156.9081 0.4295 -179.5904 -179.9786 0.0014 0.1696 -179.8103 -179.919 0.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5813 LenP2D= 20370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.87D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00607 0.00669 0.00743 0.00951 0.01360 0.01490 0.01676 0.01858 0.02077 0.02122 0.02162 0.02182 0.02790 0.03220 0.03380 0.03692 0.04567 0.04728 0.05119 0.05504 0.05672 0.06084 0.06100 0.07578 0.07818 0.08912 0.09081 0.09194 0.09228 0.09443 0.10212 0.11587 0.12074 0.15837 0.15999 0.16008 0.18952 0.19171 0.19926 0.21493 0.22141 0.23567 0.24210 0.24638 0.24934 0.27791 0.28142 0.28860 0.29857 0.30839 0.32098 0.32200 0.32289 0.32314 0.32339 0.32354 0.32514 0.32560 0.32653 0.32731 0.33073 0.33395 0.34252 0.34307 0.34741 0.35280 0.36563 0.39168 0.40097 0.42789 0.44790 0.46447 0.47762 0.78918 RFO step: Lambda=-2.86799410D-08. 1 2 0.00051271 0.00000018 0.00000034 0.00000032 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 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 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 2.39926 2.64443 2.79028 2.79119 2.71575 2.72457 2.90807 2.10654 2.09064 2.91542 2.08864 2.09019 2.88074 2.09747 2.08970 2.90315 2.08825 2.10722 2.65739 2.80011 2.68567 2.89457 2.09656 2.08466 2.68407 2.07491 2.64840 2.06997 2.06806 2.10552 2.06388 2.04044 2.10821 2.09923 2.07573 1.93459 1.93318 1.88311 1.91317 1.92658 1.87207 1.91463 1.90870 1.90392 1.93254 1.92180 1.88175 1.94308 1.90221 1.92755 1.91645 1.91704 1.85543 1.93527 1.88962 1.92303 1.92601 1.91189 1.87707 2.09834 2.07765 2.10708 2.11380 2.09362 2.07426 1.94106 1.91237 1.94265 1.87923 1.90498 1.88150 2.15206 2.11414 2.01558 2.13404 2.06447 2.08464 2.11134 2.04423 2.12748 2.07363 2.09992 2.10958 -0.12175 3.01586 -2.84902 0.28859 0.63146 -1.49621 2.74280 -2.91911 1.23640 -0.80777 -0.81195 -2.92718 1.30767 2.72857 0.61335 -1.43500 0.00183 3.12715 -3.13583 -0.01051 0.08958 -3.11174 -3.05593 0.02594 -1.00533 -3.12797 1.10106 1.13401 -0.98863 -3.04278 -3.09077 1.06977 -0.98438 0.88780 -1.22871 3.02231 2.99607 0.87957 -1.15259 -1.20774 2.95894 0.92678 -0.40321 2.75494 1.70497 -1.42007 -2.54378 0.61437 0.95038 -1.12518 3.07864 3.04402 0.96846 -1.11090 -1.17578 3.03185 0.95249 -0.01257 3.13867 3.11266 -0.01928 -3.10330 0.09473 0.09737 -2.98779 -0.01880 3.14018 3.06441 -0.05978 2.58965 -0.60704 -1.59822 1.48827 0.43965 -2.75704 0.02006 -3.13283 -3.13129 -0.00099 -0.00398 -3.13421 3.11938 -0.01085 0.00012 0.00002 0.00001 0.00002 -0.00002 -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 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00009 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00006 0.00001 -0.00004 0.00002 0.00010 -0.00005 -0.00009 0.00011 -0.00005 0.00001 0.00006 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00002 -0.00007 0.00001 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00015 0.00001 0.00012 -0.00005 -0.00002 0.00006 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00007 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0.00005 0.00002 0.00012 0.00012 0.00019 0.00010 0.00017 0.00006 0.00013 -0.00012 -0.00002 -0.00003 0.00006 0.00014 0.00004 0.00003 -0.00006 0.00019 0.00007 0.00005 0.00006 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00000 -0.00012 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00010 -0.00005 0.00000 -0.00004 0.00003 0.00006 0.00003 -0.00006 0.00003 -0.00007 0.00001 -0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00008 -0.00007 -0.00011 0.00007 -0.00001 0.00006 0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00009 0.00009 -0.00009 0.00002 0.00005 -0.00008 -0.00007 0.00014 -0.00001 -0.00004 0.00005 -0.00003 -0.00004 0.00007 0.00003 0.00000 -0.00003 0.00037 0.00038 0.00059 0.00061 -0.00059 -0.00069 -0.00068 -0.00082 -0.00092 -0.00091 -0.00046 -0.00042 -0.00046 -0.00027 -0.00024 -0.00027 0.00033 0.00030 0.00031 0.00028 -0.00022 -0.00023 -0.00021 -0.00021 0.00018 0.00023 0.00014 0.00028 0.00033 0.00024 0.00026 0.00031 0.00022 0.00046 0.00059 0.00054 0.00038 0.00051 0.00046 0.00047 0.00060 0.00056 -0.00071 -0.00069 -0.00090 -0.00087 -0.00080 -0.00077 -0.00006 0.00009 0.00003 -0.00012 0.00004 -0.00003 -0.00005 0.00011 0.00005 -0.00011 -0.00010 -0.00014 -0.00013 -0.00031 -0.00029 -0.00031 -0.00028 -0.00004 0.00004 -0.00004 0.00004 0.00041 0.00039 0.00026 0.00023 0.00028 0.00025 -0.00014 -0.00009 -0.00015 -0.00011 0.00021 0.00017 0.00013 0.00008 2.39945 2.64449 2.79034 2.79125 2.71568 2.72454 2.90807 2.10654 2.09064 2.91541 2.08864 2.09018 2.88074 2.09748 2.08968 2.90314 2.08824 2.10721 2.65742 2.80004 2.68567 2.89445 2.09657 2.08464 2.68405 2.07491 2.64840 2.06997 2.06806 2.10559 2.06378 2.04039 2.10822 2.09919 2.07577 1.93465 1.93321 1.88305 1.91320 1.92650 1.87208 1.91457 1.90866 1.90394 1.93255 1.92178 1.88183 1.94301 1.90210 1.92761 1.91644 1.91710 1.85549 1.93522 1.88959 1.92303 1.92602 1.91191 1.87711 2.09829 2.07764 2.10715 2.11378 2.09362 2.07427 1.94108 1.91229 1.94274 1.87914 1.90500 1.88155 2.15198 2.11408 2.01572 2.13403 2.06443 2.08469 2.11130 2.04419 2.12755 2.07365 2.09993 2.10955 -0.12138 3.01624 -2.84843 0.28920 0.63088 -1.49690 2.74212 -2.91993 1.23548 -0.80868 -0.81241 -2.92760 1.30721 2.72830 0.61311 -1.43527 0.00216 3.12745 -3.13552 -0.01023 0.08935 -3.11197 -3.05614 0.02573 -1.00515 -3.12774 1.10120 1.13429 -0.98829 -3.04254 -3.09051 1.07009 -0.98416 0.88825 -1.22813 3.02285 2.99645 0.88007 -1.15213 -1.20726 2.95954 0.92734 -0.40392 2.75426 1.70407 -1.42094 -2.54458 0.61360 0.95031 -1.12509 3.07867 3.04390 0.96849 -1.11093 -1.17582 3.03196 0.95253 -0.01268 3.13857 3.11252 -0.01941 -3.10361 0.09444 0.09706 -2.98808 -0.01884 3.14023 3.06437 -0.05974 2.59007 -0.60665 -1.59796 1.48851 0.43993 -2.75678 0.01993 -3.13292 -3.13144 -0.00110 -0.00377 -3.13404 3.11950 -0.01077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000011 0.002650 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.161532e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 12 12 13 13 14 11 3 4 7 8 9 5 15 16 6 17 18 8 21 22 10 19 20 12 11 13 11 23 24 14 25 14 26 27 1.2696 1.3994 1.4766 1.477 1.4371 1.4418 1.5389 1.1147 1.1063 1.5428 1.1053 1.1061 1.5244 1.1099 1.1058 1.5363 1.1051 1.1151 1.4062 1.4818 1.4212 1.5317 1.1095 1.1032 1.4203 1.098 1.4015 1.0954 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 8 2 2 2 5 5 15 4 4 4 6 6 17 5 5 5 8 8 21 2 2 2 10 10 19 3 3 6 3 3 11 7 7 7 11 11 23 1 1 9 8 8 14 9 9 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 7 8 9 9 5 15 16 15 16 16 6 17 18 17 18 18 8 21 22 21 22 22 10 19 20 19 20 20 6 12 12 11 13 13 11 23 24 23 24 24 9 10 10 14 25 25 14 26 26 13 27 27 120.6372 118.2518 116.9086 120.7918 120.277 118.9308 110.8438 110.7633 107.8943 109.6167 110.3848 107.2619 109.7003 109.3603 109.0866 110.7267 110.1108 107.8163 111.3302 108.9887 110.4404 109.8044 109.8381 106.3083 110.883 108.267 110.1813 110.3521 109.543 107.5482 120.2259 119.0405 120.727 121.1119 119.9555 118.8461 111.2148 109.571 111.3056 107.6719 109.1475 107.8019 123.3037 121.1315 115.4844 122.2715 118.2854 119.4408 120.9706 117.1258 121.8958 118.8102 120.3168 120.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 9 9 2 2 8 8 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 21 21 22 22 2 2 2 19 19 19 20 20 20 3 3 6 6 3 3 13 13 3 3 11 11 7 7 23 23 24 24 8 8 25 25 9 9 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 8 9 8 9 5 15 16 5 15 16 10 19 20 10 19 20 6 12 6 12 11 13 11 13 6 17 18 6 17 18 6 17 18 8 21 22 8 21 22 8 21 22 3 12 3 12 3 12 11 23 24 11 23 24 11 23 24 14 25 14 25 1 10 1 10 14 26 14 26 1 9 1 9 1 9 13 27 13 27 12 27 12 -6.9759 172.7959 -163.2368 16.535 36.1802 -85.7266 157.1507 -167.2525 70.8407 -46.282 -46.5215 -167.7149 74.9238 156.3355 35.1422 -82.2192 0.1051 179.1723 -179.6697 -0.6025 5.1323 -178.2896 -175.0917 1.4864 -57.6011 -179.2194 63.0863 64.9742 -56.6441 -174.3384 -177.0881 61.2936 -56.4007 50.867 -70.4 173.1658 171.6624 50.3954 -66.0388 -69.1982 169.5348 53.1006 -23.102 157.8467 97.6875 -81.3638 -145.7479 35.2008 54.4526 -64.4682 176.3933 174.4093 55.4885 -63.65 -67.3671 173.7122 54.5736 -0.7202 179.8327 178.3422 -1.1049 -177.8058 5.4274 5.5789 -171.1879 -1.0774 179.9193 175.578 -3.4253 148.3761 -34.7807 -91.5714 85.2718 25.1902 -157.9666 1.1496 -179.4978 -179.4095 -0.0569 -0.2281 -179.577 178.727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107536 0.000000 3.642552 1.409585 0.000000 5.569874 1.492883 2.490047 0.000000 6.376640 2.470435 2.858915 1.533314 0.000000 6.171490 2.928260 2.550758 2.513893 1.531693 0.000000 3.599315 1.494045 2.475297 2.502695 3.830926 4.354610 0.000000 4.825522 2.470386 1.429580 2.875274 2.513626 1.503717 3.779828 0.000000 2.373412 2.445171 1.416593 3.786699 4.261905 3.839377 2.848412 2.453737 0.000000 2.377371 2.472644 2.895526 3.817880 4.911599 5.250327 1.527252 4.321570 2.538821 0.000000 1.214394 2.894996 2.526864 4.364513 5.183335 5.077521 2.525295 3.822573 1.475490 1.518912 0.000000 5.030035 3.727116 2.434271 4.263108 3.781952 2.503946 4.894831 1.389819 2.801025 5.149708 4.275510 0.000000 2.829117 3.729990 2.444745 4.930475 5.109446 4.316155 4.248071 2.812918 1.408813 3.826416 2.477528 2.413140 0.000000 4.214653 4.230528 2.823056 5.127658 4.927250 3.808601 5.095004 2.437491 2.430181 4.962887 3.761045 1.406184 1.386458 0.000000 5.894067 2.163668 2.944938 1.112670 2.186635 2.793275 2.827298 3.226938 4.166990 4.271661 4.744175 4.535502 5.248492 5.406010 0.000000 6.066816 2.118730 3.383184 1.112793 2.182686 3.484336 2.683062 3.908319 4.561657 4.006026 4.877544 5.295664 5.805127 6.113519 1.793592 0.000000 7.432656 3.432914 3.921275 2.176095 1.105327 2.182836 4.659432 3.468116 5.334663 5.865469 6.232577 4.650130 6.160633 5.887715 2.521191 2.515139 0.000000 6.416728 2.725974 3.111327 2.175765 1.109981 2.174074 4.085066 2.863158 4.390393 4.933131 5.244757 4.016102 5.215750 5.071879 3.103038 2.502463 1.772672 0.000000 4.487352 2.127030 3.389383 2.640688 4.043964 4.899320 1.112891 4.586559 3.895983 2.173503 3.481856 5.804183 5.304133 6.113631 3.023109 2.339906 4.707292 4.215795 0.000000 3.786895 2.162766 2.874083 2.882827 4.286168 4.627671 1.114350 4.068681 3.162302 2.179284 2.862164 5.111993 4.451558 5.279590 2.764331 3.192379 5.020525 4.774885 1.793319 0.000000 6.632714 3.470991 3.126925 2.864658 2.180358 1.110743 4.731131 2.140550 4.353498 5.767821 5.574167 2.937378 4.777244 4.217447 2.696104 3.864617 2.467035 3.089419 5.288996 4.751999 0.000000 6.926491 3.881497 3.398804 3.472377 2.170593 1.109222 5.352855 2.157234 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85924 0.97189 0.84078 1.11443 1.32077 0.97321 0.21969 0.41338 0.34451 1.15924 0.83098 0.81823 0.76253 0.92609 0.93668 1.18966 0.08553 0.05143 0.40130 1.17434 0.81366 0.75928 0.40549 0.95700 0.84340 0.78782 -0.03837 -0.02453 0.19409 1.17434 0.81424 0.73220 0.62934 0.78658 0.91238 0.92824 0.05086 0.16560 0.18483 1.17425 0.81423 0.72112 0.63550 0.89971 0.86384 0.90967 0.16414 0.07014 0.17779 1.17422 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-0.9871 -8.1538 10.1536 -1.9998 -1.8923 -0.9904 -0.9871 -63.1373 12.2211 -0.3138 8.1541 -0.8457 -2.6073 6.0649 -3.7336 0.6614 0.6011 -2037.1514 -1281.6910 -139.2836 -7.3121 -9.7838 -3.3692 5.2232 -9.2997 3.7881 -494.5946 -324.6305 -274.7360 -0.7145 -0.6652 -2.7268 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183087 0.000000 3.717048 1.399370 0.000000 5.654577 1.476553 2.498873 0.000000 6.438705 2.483021 2.866206 1.538882 0.000000 6.264164 2.923154 2.568047 2.519713 1.542772 0.000000 3.662350 1.477036 2.469133 2.517117 3.840340 4.367583 0.000000 4.901537 2.466277 1.437112 2.891749 2.532772 1.524424 3.784911 0.000000 2.423530 2.464025 1.441779 3.819714 4.290125 3.882377 2.849602 2.479655 0.000000 2.443170 2.481837 2.892247 3.808891 4.879592 5.250298 1.536280 4.322350 2.548517 0.000000 1.269632 2.915683 2.545994 4.389491 5.191408 5.113000 2.531691 3.846576 1.481754 1.531741 0.000000 5.091288 3.735714 2.450468 4.295706 3.821955 2.547938 4.903429 1.406233 2.817419 5.158079 4.296495 0.000000 2.872612 3.756815 2.478871 4.973866 5.152032 4.371139 4.259228 2.846932 1.421193 3.853878 2.499473 2.429005 0.000000 4.273301 4.261959 2.862794 5.178985 4.981811 3.869081 5.117400 2.475431 2.456386 4.995688 3.795068 1.420347 1.401473 0.000000 6.074386 2.142393 3.005094 1.114732 2.182344 2.800417 2.893562 3.275333 4.264421 4.344466 4.853576 4.602187 5.351042 5.503145 0.000000 6.091412 2.099525 3.360546 1.106321 2.185897 3.488325 2.664857 3.907241 4.553389 3.939184 4.848125 5.309722 5.812104 6.138002 1.788431 0.000000 7.499570 3.431804 3.929132 2.171971 1.105259 2.192873 4.666043 3.490277 5.365273 5.831008 6.242858 4.697605 6.207650 5.948201 2.486384 2.524087 0.000000 6.405237 2.752499 3.085390 2.169046 1.106083 2.185643 4.061923 2.861123 4.374722 4.840797 5.191591 4.036333 5.220294 5.099248 3.091017 2.488731 1.786928 0.000000 4.551675 2.103807 3.365660 2.604513 4.012749 4.873010 1.105056 4.567241 3.895477 2.182239 3.490319 5.796220 5.314655 6.128739 3.008628 2.280702 4.665980 4.171730 0.000000 3.814742 2.135766 2.883569 2.976028 4.372851 4.700247 1.115093 4.104279 3.139160 2.179380 2.838593 5.133067 4.430872 5.287132 2.934394 3.261961 5.117529 4.816096 1.790988 0.000000 6.753642 3.413353 3.140766 2.837218 2.174040 1.109935 4.723252 2.168494 4.404808 5.772830 5.625116 3.005292 4.849739 4.300383 2.664071 3.842128 2.460544 3.089007 5.226824 4.813837 0.000000 6.998176 3.896614 3.411765 3.485003 2.189655 1.105823 5.367267 2.165842 4.599181 6.128499 5.902092 2.709858 4.857984 4.106411 3.831554 4.339735 2.579775 2.488544 5.849839 5.769140 1.773166 0.000000 2.955819 2.771292 3.213944 3.983776 4.858548 5.386279 2.175528 4.541946 2.992309 1.109451 2.146827 5.389401 4.223816 5.286454 4.743467 3.956012 5.808221 4.572850 2.488640 3.095727 6.077579 6.144362 0.000000 2.592260 3.443997 3.923630 4.665911 5.865113 6.279217 2.192866 5.360623 3.444705 1.103155 2.161402 6.156378 4.643585 5.883085 5.077839 4.670960 6.760773 5.861890 2.563884 2.499027 6.723738 7.193394 1.787789 0.000000 6.167327 4.617183 3.439376 4.924097 4.171830 2.727242 5.877548 2.155553 3.915391 6.223506 5.394041 1.097994 3.422873 2.180842 5.162550 5.948016 4.870825 4.409395 6.712971 6.090227 3.048917 2.498530 6.414534 7.234736 0.000000 2.505808 4.615289 3.452390 5.927641 6.202470 5.465960 4.858959 3.941633 2.153889 4.166180 2.656083 3.439298 1.095383 2.187754 6.296537 6.701190 7.270187 6.223885 5.916402 4.973005 5.925414 5.937041 4.550942 4.765843 4.351750 0.000000 4.940536 5.356247 3.957074 6.243132 5.951408 4.734773 6.183604 3.459861 3.451941 5.975807 4.673642 2.187298 2.176154 1.094368 6.533436 7.214935 6.872255 6.047153 7.208075 6.311167 5.101165 4.804571 6.252427 6.811491 2.512480 2.541793 0.000000 1.0146537 0.7190535 0.4333866 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5812 LenP2D= 20323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.09D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.025860899918 -594.040746223795 -0.014885323877 -594.186655921245 -0.145909697450 -594.247039327906 -0.060383406661 -594.270238692249 -0.023199364342 -594.270969398763 -0.000730706514 -594.271167550407 -0.000198151645 -594.271190085444 -0.000022535036 -594.271191559466 -0.000001474023 -594.271267106107 -0.000075546641 -594.271267138564 -0.000000032457 -594.271267291029 -0.000000152465 -594.271267377712 -0.000000086683 -594.271267392355 -0.000000014643 -594.271267393223 -0.000000000868 -594.271267393314 -0.000000000091 -594.271267393325 -0.000000000010 -594.271267393320 0.000000000004 -594.271267393 18 5.917236509118e+02 -3.143587914025e+03 1.077321897122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86076909e+00 -8.73915489e-01 1.35715645e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.074727365 0.028894603 0.005009901 -0.004265814 -0.010556437 0.015130033 -0.007674363 -0.008976788 -0.007818218 0.004521090 -0.002104708 -0.008768367 -0.005957829 -0.003819096 -0.003819811 -0.011239588 0.001343883 0.000609068 -0.006290425 -0.001877601 -0.007862354 -0.001506462 -0.006400493 -0.000091509 0.005604509 0.002356774 0.001574869 0.003270926 -0.011879720 -0.003757481 -0.058562629 -0.026302841 -0.003559714 0.000990335 0.007103295 0.000515218 0.010986394 0.002703283 0.001405734 -0.000562725 0.011419221 0.000051021 0.000425970 0.000892603 0.001089332 0.001438252 0.003815796 0.001608287 -0.000143754 -0.000528063 0.001700324 0.002098641 -0.000843296 0.002500741 -0.000841756 0.004758307 0.001150245 -0.000867613 0.001850273 0.000378688 -0.001009459 -0.001815533 -0.000401063 0.001606637 -0.000098502 0.001313866 -0.003370003 0.001280999 0.001557816 -0.000949012 0.003578996 0.000888545 -0.004486584 0.001099609 0.000025573 0.000786992 -0.001576205 -0.000128390 0.001270902 0.005681641 -0.000302351 0.074727365 0.012302969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.279081447096 -594.279091694493 -0.000010247397 -594.279091615622 0.000000078872 -594.279091730254 -0.000000114632 -594.279091743331 -0.000000013077 -594.279091744755 -0.000000001424 -594.279091745250 -0.000000000496 -594.279091745262 -0.000000000011 -594.279091745256 0.000000000005 -594.279091745 9 5.912803521377e+02 -3.131184854619e+03 1.071366344940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735078 -14.028815 -9.973299 -9.953380 -9.944743 -9.944308 -9.912273 -9.911088 -9.909300 -9.906345 -9.904889 -9.904411 -9.899469 -9.895477 -0.928851 -0.884158 -0.772913 -0.748569 -0.700422 -0.687877 -0.681048 -0.614512 -0.588418 -0.567273 -0.565063 -0.500031 -0.478479 -0.462927 -0.454699 -0.441933 -0.423555 -0.401235 -0.393956 -0.383639 -0.380712 -0.375357 -0.365547 -0.356858 -0.341418 -0.337678 -0.332927 -0.317441 -0.310750 -0.297766 -0.290122 -0.287129 -0.258562 -0.217675 -0.186892 -0.170538 -0.080223 -0.023689 0.004608 0.070641 0.079770 0.082041 0.091720 0.106799 0.108624 0.117644 0.128370 0.142721 0.145373 0.151612 0.153794 0.159320 0.163290 0.167903 0.175627 0.182405 0.189127 0.192478 0.201415 0.207604 0.220300 0.225138 0.242734 0.247005 0.260627 0.269689 0.273621 0.285947 0.291130 0.305292 0.308627 0.309670 0.320464 0.331193 0.339343 0.350426 0.357109 0.363554 0.373398 0.378723 0.390819 0.393847 0.405535 0.407962 0.422292 0.424867 0.439850 0.452454 0.462508 0.473420 0.485156 0.494579 0.513630 0.524833 0.542096 0.557184 0.570681 0.590240 0.614823 0.630471 0.633011 0.664193 0.717312 0.729603 0.733812 0.764065 0.789933 0.803809 0.839601 0.854197 0.868846 0.892321 0.902624 0.929513 0.940149 0.970489 0.975366 0.992520 1.010201 1.047376 1.070824 1.080514 1.097315 1.114456 1.130677 1.141015 1.166701 1.183352 1.186119 1.229301 1.239480 1.289421 1.309687 1.362537 1.409835 1.444563 1.554517 1.684613 22.310136 22.504413 22.534033 22.563404 22.587217 22.615020 22.623905 22.664651 22.666186 22.720681 22.725083 22.793386 31.555778 41.563972 29.117375 22.046495 15.955905 15.953969 15.958374 15.958588 15.954318 15.957437 15.956901 15.954634 15.954889 15.952461 15.954294 15.955494 2.595833 1.788776 1.527307 1.423354 1.547353 1.597797 1.649070 1.566473 1.506099 1.541226 1.468746 1.395494 1.358839 1.365190 1.318977 1.126369 1.057903 1.213491 1.385394 1.099279 1.371945 1.493515 1.403420 1.358723 1.157605 1.300127 1.727927 1.439899 1.171460 1.460296 1.512933 1.567027 1.249313 1.347798 2.331283 1.582801 1.739337 1.526721 1.659386 1.335291 1.190061 1.492825 1.154891 1.216662 1.350054 1.293479 1.354441 1.228212 1.250102 1.221628 1.336675 1.408298 1.135611 1.378933 1.279297 1.311229 1.440538 1.333600 1.508990 1.442821 1.395129 1.469966 1.357332 1.476259 1.433132 1.501196 1.425895 1.647892 1.416772 1.679790 1.681391 1.377464 2.256188 1.560610 1.842722 1.685336 2.003146 1.370497 2.062355 1.832812 2.000608 1.834028 2.053753 2.123541 1.704759 1.929829 2.269223 2.015310 2.837299 2.268798 1.944002 1.935276 2.059845 1.675134 2.067194 1.900564 2.522694 1.773261 2.284487 2.616033 3.021123 2.490582 2.598959 2.433082 2.109069 2.296254 2.126163 2.596876 2.925490 2.384356 2.804322 2.860760 2.723928 2.897812 2.912182 3.082448 2.930109 3.039261 2.952722 2.747345 2.659860 2.670873 2.650402 2.793899 2.680938 2.722599 2.760426 2.667660 2.805009 2.993093 2.881003 2.813978 2.804201 2.872169 2.782876 2.946838 4.088205 5.170668 57.412554 57.408279 57.416583 57.405651 57.408034 57.396698 57.406371 57.384045 57.383458 57.395919 57.399318 57.382145 80.071364 105.844177 5.912803521377D+02 PT1501.700S 2018-03-16T16:40:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.190337 -0.161665 0.127808 -0.378612 -0.430375 -0.551968 -0.387934 0.378448 0.145127 -0.516468 0.061604 -0.420064 -0.393377 -0.260077 0.208552 0.218987 0.209927 0.224532 0.217773 0.220395 0.222664 0.228605 0.241184 0.238790 0.238380 0.275069 0.233031 0.00000 -9.94431 -9.91227 -9.91109 -9.90930 -9.90635 -9.90489 -9.90441 -9.89947 -9.89548 -0.92885 -0.88416 -0.77291 -0.74857 -0.70042 -0.68788 -0.68105 -0.61451 -0.58842 -0.56727 -0.56506 -0.50003 -0.47848 -0.46293 -0.45470 -0.44193 -0.42356 -0.40124 -0.39396 -0.38364 -0.38071 -0.37536 -0.36555 -0.35686 -0.34142 -0.33768 -0.33293 -0.31744 -0.31075 -0.29777 -0.29012 -0.28713 -0.25856 -0.21768 -0.18689 -0.17054 -0.08022 -0.02369 0.00461 0.07064 0.07977 0.08204 0.09172 0.10680 0.10862 0.11764 0.12837 0.14272 0.14537 0.15161 0.15379 0.15932 0.16329 0.16790 0.17563 0.18240 0.18913 0.19248 0.20141 0.20760 0.22030 0.22514 0.24273 0.24700 0.26063 0.26969 0.27362 0.28595 0.29113 0.30529 0.30863 0.30967 0.32046 0.33119 0.33934 0.35043 0.35711 0.36355 0.37340 0.37872 0.39082 0.39385 0.40554 0.40796 0.42229 0.42487 0.43985 0.45245 0.46251 0.47342 0.48516 0.49458 0.51363 0.52483 0.54210 0.55718 0.57068 0.59024 0.61482 0.63047 0.63301 0.66419 0.71731 0.72960 0.73381 0.76407 0.78993 0.80381 0.83960 0.85420 0.86885 0.89232 0.90262 0.92951 0.94015 0.97049 0.97537 0.99252 1.01020 1.04738 1.07082 1.08051 1.09732 1.11446 1.13068 1.14101 1.16670 1.18335 1.18612 1.22930 1.23948 1.28942 1.30969 1.36254 1.40983 1.44456 1.55452 1.68461 22.31014 22.50441 22.53403 22.56340 22.58722 22.61502 22.62391 22.66465 22.66619 22.72068 22.72508 22.79339 31.55578 41.56397 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73508 -14.02881 -9.97330 -9.95338 -9.94474 -9.94431 -9.91227 -9.91109 -9.90930 -9.90635 -9.90489 -9.90441 -9.89947 -9.89548 -0.92885 -0.88416 -0.77291 -0.74857 -0.70042 -0.68788 -0.68105 -0.61451 -0.58842 -0.56727 -0.56506 -0.50003 -0.47848 -0.46293 -0.45470 -0.44193 -0.42356 -0.40124 -0.39396 -0.38364 -0.38071 -0.37536 -0.36555 -0.35686 -0.34142 -0.33768 -0.33293 -0.31744 -0.31075 -0.29777 -0.29012 -0.28713 -0.25856 -0.21768 -0.18689 -0.17054 -0.08022 -0.02369 0.00461 0.07064 0.07977 0.08204 0.09172 0.10680 0.10862 0.11764 0.12837 0.14272 0.14537 0.15161 0.15379 0.15932 0.16329 0.16790 0.17563 0.18240 0.18913 0.19248 0.20141 0.20760 0.22030 0.22514 0.24273 0.24700 0.26063 0.26969 0.27362 0.28595 0.29113 0.30529 0.30863 0.30967 0.32046 0.33119 0.33934 0.35043 0.35711 0.36355 0.37340 0.37872 0.39082 0.39385 0.40554 0.40796 0.42229 0.42487 0.43985 0.45245 0.46251 0.47342 0.48516 0.49458 0.51363 0.52483 0.54210 0.55718 0.57068 0.59024 0.61482 0.63047 0.63301 0.66419 0.71731 0.72960 0.73381 0.76407 0.78993 0.80381 0.83960 0.85420 0.86885 0.89232 0.90262 0.92951 0.94015 0.97049 0.97537 0.99252 1.01020 1.04738 1.07082 1.08051 1.09732 1.11446 1.13068 1.14101 1.16670 1.18335 1.18612 1.22930 1.23948 1.28942 1.30969 1.36254 1.40983 1.44456 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85917 0.97499 0.86598 1.07872 1.31185 0.97486 0.24213 0.43024 0.36202 1.15912 0.83112 0.81093 0.72959 0.93677 0.94906 1.20019 0.08148 0.05616 0.40628 1.17437 0.81371 0.75718 0.42914 0.95106 0.83973 0.78417 -0.05385 -0.01709 0.19375 1.17432 0.81425 0.73266 0.62387 0.78685 0.91225 0.93369 0.05765 0.16054 0.18078 1.17426 0.81424 0.72151 0.63681 0.89901 0.86136 0.90792 0.16755 0.06862 0.17556 1.17424 0.81420 0.72067 0.65748 0.87939 0.88255 0.91822 0.14200 0.14208 0.21204 1.17432 0.81424 0.73271 0.63250 0.82450 0.88362 0.92680 0.05065 0.15785 0.19414 1.17431 0.81395 0.74844 0.38223 0.88496 0.91733 0.80465 -0.14139 -0.18043 0.22660 1.17426 0.81387 0.74413 0.45030 0.88599 0.91934 0.83232 -0.17964 -0.07020 0.26509 1.17424 0.81412 0.72394 0.65553 0.89617 0.88377 0.91161 0.12325 0.13170 0.18939 1.17461 0.81381 0.78656 0.34724 0.87245 0.91575 0.67833 0.05817 0.10561 0.18200 1.17441 0.81401 0.75309 0.57749 0.93439 0.92575 0.74654 0.15456 0.08485 0.24631 1.17440 0.81399 0.75495 0.57293 0.96123 0.91591 0.72812 0.16639 0.08226 0.21822 1.17435 0.81418 0.74850 0.52556 0.90579 0.93701 0.78161 -0.03132 0.14981 0.26003 0.51260 0.27816 0.51602 0.26455 0.51309 0.27645 0.51205 0.26291 0.51526 0.26869 0.51113 0.26436 0.51097 0.26860 0.51308 0.25630 0.50559 0.25640 0.50745 0.25103 0.51651 0.25237 0.51050 0.21286 0.51589 0.25425 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.232502 -0.160704 0.127838 -0.376862 -0.426834 -0.542879 -0.391330 0.369343 0.164534 -0.503709 0.065483 -0.411397 -0.388389 -0.265509 0.209245 0.219426 0.210464 0.225033 0.216047 0.224511 0.220426 0.230622 0.238008 0.241516 0.231120 0.276644 0.229855 0.00000 -2.05729465e+00 -9.86125568e-01 1.16444572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2291 -2.5065 0.2960 5.8064 -91.2366 -71.0817 -83.7665 -1.5142 -0.1939 -0.7487 -9.2083 10.9466 -1.7382 -1.5142 -0.1939 -0.7487 -73.0805 10.6816 -1.9809 7.3457 -1.2970 0.2142 4.9592 -4.8450 0.0249 0.6023 -2085.5390 -1292.1394 -144.1070 -10.2253 3.3598 -6.9758 5.6502 -4.8081 4.8607 -500.1516 -331.9278 -278.5249 -1.4507 1.6861 -3.8854 0 -594.2790917 5.296E-9 2.64E-5 -6.8461664,8.1384995,-1.2923331,-1.1257932,-0.1441598,-0.5566271 C01 [X(C12H13N1O1)] -2.0572946 -0.9861256 0.1164446 @ 0.000110902 0.000046057 0.000000308 0.000000183 -0.000015041 -0.000027894 -0.000005211 0.000047800 0.000001861 -0.000008429 0.000001056 0.000014945 -0.000004488 -0.000008999 -0.000009605 -0.000004664 0.000003704 -0.000006182 0.000014753 -0.000007836 0.000020561 0.000009717 -0.000034141 0.000000942 0.000025403 -0.000000862 -0.000004351 0.000032761 0.000028617 0.000020348 -0.000164554 -0.000061892 -0.000002144 0.000008206 0.000020490 -0.000004408 -0.000000252 0.000012189 0.000004916 -0.000019969 -0.000014065 -0.000008224 0.000000664 -0.000003934 0.000002494 0.000005888 0.000000873 -0.000001440 0.000001649 -0.000006767 0.000003269 0.000006140 -0.000004582 0.000004095 0.000003567 0.000004745 0.000004463 0.000003655 0.000006374 0.000002114 0.000000912 -0.000010748 -0.000002199 -0.000001162 -0.000009803 -0.000001883 -0.000002051 0.000003068 0.000003036 0.000003284 0.000009562 0.000003764 -0.000006984 -0.000007269 -0.000007037 -0.000004289 0.000000086 -0.000002675 -0.000005630 0.000001319 -0.000009075 174.13449999999995 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000270699 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24498.inp" -scrdir="/scratch/" chk=000270699-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 000270699 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000036 0.006741 0.001992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.343744e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.2590450047 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183086 0.000000 3.717048 1.399371 0.000000 5.654577 1.476553 2.498873 0.000000 6.438705 2.483022 2.866206 1.538883 0.000000 6.264164 2.923154 2.568048 2.519713 1.542772 0.000000 3.662350 1.477036 2.469134 2.517117 3.840340 4.367583 0.000000 4.901537 2.466277 1.437112 2.891749 2.532772 1.524423 3.784911 0.000000 2.423530 2.464025 1.441779 3.819713 4.290126 3.882377 2.849602 2.479655 0.000000 2.443169 2.481837 2.892246 3.808891 4.879593 5.250298 1.536281 4.322350 2.548516 0.000000 1.269631 2.915683 2.545994 4.389491 5.191408 5.113001 2.531692 3.846577 1.481754 1.531740 0.000000 5.091288 3.735715 2.450468 4.295705 3.821956 2.547939 4.903429 1.406233 2.817418 5.158078 4.296495 0.000000 2.872612 3.756815 2.478872 4.973866 5.152033 4.371140 4.259229 2.846933 1.421193 3.853878 2.499473 2.429005 0.000000 4.273302 4.261959 2.862794 5.178985 4.981812 3.869082 5.117401 2.475432 2.456386 4.995687 3.795069 1.420347 1.401473 0.000000 6.074386 2.142393 3.005094 1.114732 2.182344 2.800417 2.893561 3.275332 4.264421 4.344466 4.853576 4.602187 5.351043 5.503145 0.000000 6.091412 2.099526 3.360546 1.106322 2.185897 3.488325 2.664857 3.907241 4.553389 3.939185 4.848125 5.309722 5.812105 6.138003 1.788431 0.000000 7.499570 3.431804 3.929132 2.171971 1.105259 2.192872 4.666042 3.490276 5.365273 5.831008 6.242859 4.697605 6.207650 5.948201 2.486384 2.524087 0.000000 6.405237 2.752499 3.085390 2.169046 1.106083 2.185642 4.061923 2.861123 4.374722 4.840798 5.191592 4.036333 5.220295 5.099249 3.091017 2.488732 1.786927 0.000000 4.551675 2.103806 3.365660 2.604513 4.012749 4.873010 1.105055 4.567241 3.895477 2.182239 3.490319 5.796220 5.314655 6.128739 3.008629 2.280703 4.665980 4.171731 0.000000 3.814742 2.135765 2.883569 2.976027 4.372851 4.700247 1.115092 4.104279 3.139160 2.179380 2.838592 5.133067 4.430872 5.287132 2.934394 3.261961 5.117529 4.816096 1.790989 0.000000 6.753642 3.413354 3.140767 2.837218 2.174041 1.109936 4.723252 2.168493 4.404808 5.772830 5.625117 3.005292 4.849740 4.300384 2.664071 3.842128 2.460544 3.089007 5.226825 4.813837 0.000000 6.998175 3.896614 3.411765 3.485003 2.189655 1.105823 5.367267 2.165842 4.599181 6.128499 5.902093 2.709858 4.857984 4.106411 3.831554 4.339735 2.579775 2.488544 5.849839 5.769140 1.773166 0.000000 2.955819 2.771292 3.213944 3.983776 4.858548 5.386279 2.175528 4.541947 2.992309 1.109452 2.146827 5.389400 4.223816 5.286454 4.743466 3.956012 5.808221 4.572851 2.488639 3.095727 6.077579 6.144361 0.000000 2.592260 3.443997 3.923630 4.665911 5.865114 6.279217 2.192867 5.360623 3.444704 1.103155 2.161402 6.156378 4.643585 5.883085 5.077840 4.670961 6.760774 5.861891 2.563885 2.499027 6.723739 7.193394 1.787789 0.000000 6.167326 4.617184 3.439377 4.924097 4.171831 2.727242 5.877548 2.155553 3.915391 6.223505 5.394041 1.097994 3.422873 2.180842 5.162550 5.948017 4.870825 4.409395 6.712971 6.090226 3.048918 2.498531 6.414534 7.234736 0.000000 2.505809 4.615289 3.452391 5.927641 6.202471 5.465961 4.858960 3.941634 2.153890 4.166180 2.656083 3.439298 1.095383 2.187754 6.296538 6.701190 7.270187 6.223886 5.916403 4.973005 5.925415 5.937041 4.550942 4.765843 4.351750 0.000000 4.940536 5.356248 3.957074 6.243132 5.951409 4.734773 6.183605 3.459862 3.451942 5.975806 4.673643 2.187298 2.176154 1.094368 6.533436 7.214936 6.872255 6.047153 7.208075 6.311167 5.101165 4.804571 6.252427 6.811491 2.512480 2.541793 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,6,13,10,4,7,8,9,11,3,2,1/CRV:1.3,3.3,5.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3CCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s2;s3s6;s3;s7;s1s9s10;s8;s9;s12s13;s4;s4;s5;s5;s7;s7;s6;s6;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0146536 0.7190535 0.4333866 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= 6105 NPrTT= 31209 LenC2= 5812 LenP2D= 20323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.09D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.037435321466 -594.015798389102 0.021636932363 -594.172415799666 -0.156617410564 -594.255810329351 -0.083394529684 -594.276991161358 -0.021180832008 -594.278727357416 -0.001736196057 -594.278999800921 -0.000272443506 -594.279033177916 -0.000033376994 -594.279035171226 -0.000001993310 -594.279078054993 -0.000042883768 -594.279077821368 0.000000233625 -594.279078243230 -0.000000421862 -594.279078300567 -0.000000057337 -594.279078332042 -0.000000031475 -594.279078334015 -0.000000001973 -594.279078334086 -0.000000000071 -594.279078334107 -0.000000000021 -594.279078334090 0.000000000017 -594.279078334 18 5.912803910706e+02 -3.131184830295e+03 1.071366315885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407241. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 4.91D+02 1.62D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.79D+02 1.92D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 5.30D-01 6.37D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 2.13D-04 1.63D-03. 48 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 1.56D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 1.12D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 7.01D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.892 -0.157 163.691 -1.471 0.414 75.949 357.781 -7.915 315.614 -3.096 -0.018 126.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363.400S 2018-03-16T16:46:03.000+01:00 -18.73508 -14.02881 -9.97330 -9.95338 -9.94474 -9.94431 -9.91228 -9.91109 -9.90930 -9.90635 -9.90489 -9.90441 -9.89947 -9.89548 -0.92885 -0.88416 -0.77291 -0.74857 -0.70042 -0.68788 -0.68105 -0.61451 -0.58842 -0.56727 -0.56506 -0.50003 -0.47848 -0.46293 -0.45470 -0.44193 -0.42355 -0.40123 -0.39396 -0.38364 -0.38071 -0.37536 -0.36555 -0.35686 -0.34142 -0.33768 -0.33293 -0.31744 -0.31075 -0.29777 -0.29012 -0.28713 -0.25856 -0.21767 -0.18689 -0.17054 -0.08022 -0.02369 0.00461 0.07064 0.07977 0.08204 0.09172 0.10680 0.10862 0.11764 0.12837 0.14272 0.14537 0.15161 0.15379 0.15932 0.16329 0.16790 0.17563 0.18240 0.18913 0.19248 0.20141 0.20761 0.22030 0.22514 0.24273 0.24701 0.26062 0.26968 0.27362 0.28594 0.29112 0.30529 0.30863 0.30967 0.32046 0.33118 0.33934 0.35043 0.35711 0.36354 0.37340 0.37872 0.39082 0.39384 0.40554 0.40796 0.42229 0.42484 0.43985 0.45245 0.46251 0.47342 0.48516 0.49458 0.51363 0.52484 0.54209 0.55719 0.57068 0.59024 0.61482 0.63048 0.63301 0.66422 0.71732 0.72961 0.73381 0.76407 0.78993 0.80381 0.83960 0.85420 0.86885 0.89232 0.90263 0.92952 0.94015 0.97049 0.97537 0.99252 1.01018 1.04737 1.07082 1.08051 1.09732 1.11445 1.13067 1.14101 1.16670 1.18335 1.18612 1.22930 1.23949 1.28942 1.30969 1.36254 1.40983 1.44456 1.55453 1.68461 22.31014 22.50441 22.53403 22.56341 22.58722 22.61502 22.62390 22.66465 22.66619 22.72068 22.72508 22.79338 31.55578 41.56397 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.232491 -0.160702 0.127850 -0.376872 -0.426815 -0.542835 -0.391311 0.369281 0.164542 -0.503717 0.065428 -0.411403 -0.388353 -0.265492 0.209246 0.219425 0.210457 0.225027 0.216048 0.224501 0.220418 0.230614 0.238010 0.241521 0.231121 0.276651 0.229851 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 O N C C C C C C C C C C C C -0.232491 -0.160702 0.127850 0.051799 0.008668 -0.091803 0.049238 0.369281 0.164542 -0.024186 0.065428 -0.180282 -0.111702 -0.035641 0.00000 2.07847295e+00 -9.41178300e-01 -1.12036740e-01 1.70891679e+02 -1.56805293e-01 1.63690825e+02 -1.47142957e+00 4.13516698e-01 7.59493456e+01 -15.6726 -4.6917 -0.0008 -0.0005 0.0007 9.2952 72.9559 84.0952 138.9107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.9358 84.0616 138.9089 188.3031 208.5465 298.7780 303.6577 309.2018 372.7235 395.5855 418.3328 475.0470 492.0570 514.8326 532.3422 548.5266 573.9525 616.9802 672.2522 744.4645 760.8664 794.5210 828.6789 857.9369 880.6516 899.9483 927.5835 938.7808 985.9789 997.9590 1031.7810 1054.5176 1064.4042 1079.8300 1094.6948 1109.8876 1149.2735 1172.9802 1182.3727 1199.4176 1216.6586 1227.2141 1253.3142 1271.8656 1288.9781 1320.9287 1324.8404 1328.8111 1350.1916 1352.9406 1384.4244 1397.7389 1433.9415 1448.2194 1459.4069 1466.5306 1468.5013 1476.1840 1514.6760 1576.8795 1579.8863 1618.0771 2907.0905 2913.3979 2962.3966 2983.9607 3001.2444 3022.1028 3035.5143 3041.0723 3067.9448 3081.9908 3112.2353 3143.4640 3164.9590 4.6106 2.5506 3.2264 3.8811 2.3843 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