Gaussian 09 GINC-KIMIK2024 CBGUSER 000286578 EM64L-G09RevD.01 24-Apr-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 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16568.inp" -scrdir="/scratch/" chk=000286578.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 000286578 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 16 16 17 17 18 19 20 20 20 19 7 8 11 9 11 8 15 12 19 26 12 15 10 21 22 9 12 13 14 23 16 24 17 25 27 18 28 18 29 30 20 31 32 33 1.2013 1.475 1.3969 1.4293 1.4034 1.3404 1.3753 1.3546 1.4018 1.4394 1.0316 1.3612 1.3793 1.5105 1.122 1.1145 1.4419 1.4317 1.4011 1.4025 1.0816 1.3983 1.0879 1.3969 1.0928 1.1045 1.3984 1.089 1.3992 1.0895 1.0889 1.5042 1.0986 1.1036 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 8 12 12 19 12 2 2 2 10 10 21 2 2 4 3 3 8 7 7 13 2 2 3 5 5 6 10 10 16 10 10 17 4 4 6 13 13 18 14 14 18 16 16 17 1 1 5 19 19 19 31 31 32 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 11 11 11 15 19 26 26 15 10 21 22 21 22 22 4 9 9 8 12 12 13 14 14 3 23 23 6 9 9 16 24 24 17 25 25 6 27 27 18 28 28 18 29 29 17 30 30 5 20 20 31 32 33 32 33 33 126.149 127.3035 106.328 105.7864 113.436 127.1271 114.3897 118.4833 119.157 111.0052 108.5414 108.9351 110.0325 111.7482 106.4244 130.0991 105.6725 124.222 109.9914 133.0919 116.9167 120.3027 119.5906 120.106 112.1939 121.78 126.024 122.1198 118.9848 118.8955 119.7844 120.5044 119.7111 119.8259 119.9441 120.2295 127.3726 117.4296 115.1977 120.17 119.8472 119.9827 120.1408 119.8336 120.0255 119.9724 120.0309 119.9967 123.4672 125.0007 111.532 112.6471 109.6664 112.672 106.7808 107.9591 106.7839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 8 8 19 19 26 26 12 12 26 26 15 15 12 12 2 2 21 21 22 22 2 2 4 4 3 3 8 8 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 28 28 14 14 29 29 1 1 1 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 15 15 12 12 12 12 19 19 19 19 12 12 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 21 22 10 21 22 4 9 4 9 3 23 3 23 8 12 2 23 2 9 6 27 6 9 6 9 1 20 1 20 5 9 4 27 13 14 13 14 13 14 3 12 3 12 5 6 5 6 16 24 16 24 17 25 17 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 31 32 33 31 32 33 93.3543 -27.6971 -143.1871 -80.5137 158.4348 42.9449 4.414 -176.4926 179.3345 -1.5721 176.5485 -3.9461 1.7051 -178.7894 -0.0007 -179.9741 -1.0415 179.4783 178.7666 -0.1776 0.1246 -179.9788 0.5124 -179.5424 -179.4729 0.4723 0.4543 -179.6171 -179.5609 0.3677 179.9787 0.0334 -0.0579 -179.9564 107.2774 -73.0231 -132.5531 47.1464 -14.553 165.1465 1.026 -178.9958 -179.8128 0.1654 -0.0584 179.8886 179.9696 -0.0834 179.4475 -0.4298 -0.2504 179.8723 -179.6027 0.6616 0.0974 -179.6383 0.2222 -179.8621 -179.8995 0.0162 0.0845 -179.8922 179.8195 -0.1572 -0.0411 179.9167 -179.9567 0.0011 -0.1129 179.9293 179.8638 -0.094 118.4625 -0.3092 -119.1008 -61.4648 179.7635 60.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9185 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.00672 0.00710 0.00904 0.01137 0.01171 0.01412 0.01486 0.01582 0.01658 0.01662 0.01708 0.01793 0.01875 0.01964 0.02072 0.02090 0.02096 0.02104 0.02106 0.02110 0.02111 0.02117 0.02117 0.02139 0.04880 0.04947 0.06425 0.07231 0.07472 0.10146 0.13299 0.14462 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16022 0.16091 0.21041 0.21995 0.22002 0.22152 0.22353 0.23255 0.23492 0.24265 0.24940 0.24961 0.24999 0.25000 0.25002 0.25108 0.27432 0.31268 0.31552 0.31901 0.32117 0.33149 0.33269 0.33807 0.33833 0.34226 0.34491 0.34850 0.34905 0.34937 0.35024 0.35081 0.35809 0.36692 0.39512 0.39846 0.41681 0.41719 0.42554 0.42700 0.44853 0.45195 0.45449 0.45797 0.45891 0.47018 0.47446 0.49609 0.51533 0.52967 0.54298 0.91512 RFO step: Lambda=-9.00886598D-06. 1 2 3 0.00186275 0.00000478 0.00000000 0.00000522 0.00000452 0.00000452 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 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 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 2.36949 2.80285 2.64380 2.64699 2.65911 2.54889 2.57403 2.58626 2.64126 2.68039 1.94037 2.57769 2.59416 2.88230 2.08692 2.08621 2.68689 2.69119 2.67569 2.68119 2.05617 2.67229 2.07464 2.66730 2.07280 2.06668 2.67087 2.07041 2.67497 2.07032 2.07053 2.89443 2.09012 2.07641 2.09005 2.18950 2.23878 1.85384 1.80913 1.94932 2.27988 1.97007 2.03324 2.06058 1.97566 1.84661 1.88236 1.92969 1.93396 1.89161 2.24612 1.83877 2.19830 1.94033 2.30585 2.03700 2.10712 2.09336 2.08271 1.98259 2.12595 2.17464 2.15140 2.05088 2.08090 2.10260 2.09057 2.09000 2.09836 2.08290 2.10192 2.24025 2.02836 2.01457 2.09378 2.09352 2.09589 2.09809 2.09118 2.09392 2.09081 2.09590 2.09648 2.17321 2.15501 1.95497 1.93794 1.89572 1.93896 1.90225 1.88562 1.90281 1.63144 -0.48436 -2.50570 -1.45333 2.71405 0.69272 0.03449 -3.10679 3.12964 -0.01164 3.10858 -0.03718 0.01519 -3.13058 0.00354 -3.13585 -0.01151 3.13439 3.13646 -0.00550 0.00412 -3.13836 0.00317 -3.13920 -3.13922 0.00159 -0.00285 3.14043 3.13957 -0.00034 3.13945 -0.00134 -0.00090 3.14157 1.88661 -1.25763 -2.32831 0.81064 -0.23061 2.90834 0.00530 -3.13813 -3.13600 0.00376 -0.00150 3.13934 -3.14079 0.00005 -3.13831 0.00912 0.00591 -3.12984 3.13657 -0.00612 -0.00763 3.13286 -0.00049 -3.13942 3.13527 -0.00366 0.00393 3.14138 -3.13654 0.00090 -0.00327 3.14149 3.13566 -0.00277 0.00155 3.13998 -3.13589 0.00254 2.08370 -0.00776 -2.10053 -1.05956 3.13217 1.03940 -0.00174 -0.00011 -0.00002 0.00027 -0.00010 -0.00029 0.00011 -0.00014 0.00028 0.00043 -0.00002 -0.00021 -0.00028 0.00010 0.00002 0.00005 0.00004 0.00001 0.00006 -0.00004 0.00001 0.00005 -0.00008 0.00005 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00025 -0.00003 0.00016 -0.00004 -0.00006 -0.00012 0.00018 0.00042 0.00024 -0.00027 -0.00002 0.00028 0.00010 0.00000 -0.00002 -0.00003 0.00005 0.00008 -0.00010 0.00030 -0.00006 -0.00024 -0.00016 0.00021 -0.00006 -0.00004 -0.00003 0.00007 -0.00037 0.00022 0.00015 -0.00008 -0.00002 0.00009 -0.00006 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00014 0.00015 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00028 0.00003 0.00027 -0.00020 -0.00019 -0.00020 0.00000 -0.00005 0.00009 -0.00007 -0.00012 0.00002 0.00004 0.00003 0.00010 0.00008 -0.00017 0.00004 -0.00023 -0.00002 -0.00019 -0.00011 0.00026 0.00004 -0.00003 -0.00002 0.00005 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00005 0.00004 -0.00005 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00000 0.00006 -0.00001 -0.00004 -0.00007 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00005 0.00001 -0.00003 0.00003 0.00009 -0.00114 -0.00056 -0.00086 0.00089 -0.00026 -0.00082 0.00030 -0.00053 -0.00042 0.00213 -0.00022 -0.00012 0.00032 0.00009 -0.00034 -0.00015 -0.00047 0.00014 0.00029 0.00028 0.00020 0.00032 0.00023 0.00037 0.00011 -0.00015 0.00044 0.00018 0.00037 0.00017 0.00017 0.00015 0.00018 0.00028 0.00016 0.00074 -0.00107 0.00024 0.00081 0.00066 -0.00049 0.00094 -0.00046 -0.00032 0.00050 -0.00023 0.00024 -0.00008 -0.00004 -0.00043 0.00027 0.00021 -0.00049 -0.00040 0.00038 0.00001 0.00012 -0.00020 0.00008 -0.00093 -0.00069 0.00155 -0.00026 -0.00013 0.00039 -0.00006 0.00002 0.00004 0.00003 0.00013 -0.00015 -0.00025 0.00070 -0.00046 0.00001 -0.00003 0.00002 -0.00008 -0.00003 0.00011 0.00002 -0.00002 0.00000 -0.00063 0.00204 -0.00141 -0.00002 0.00103 -0.00012 -0.00039 -0.00014 -0.00039 0.00149 0.00145 0.00195 0.00307 0.00303 0.00352 0.00250 0.00286 0.00116 0.00152 -0.00443 -0.00203 -0.00312 -0.00073 -0.00214 -0.00158 0.00323 0.00077 0.00008 -0.00036 0.00047 -0.00070 0.00090 0.00061 0.00050 0.00021 0.00092 0.00000 0.00133 0.00041 -0.00003 0.00027 -0.00044 0.00072 -0.00021 -0.00019 -0.00023 -0.00021 -0.00084 -0.00082 0.00037 -0.00010 0.00072 0.00025 -0.00050 -0.00078 0.00009 -0.00019 0.00004 0.00018 0.00002 0.00016 -0.00008 -0.00022 -0.00005 -0.00020 0.00003 0.00010 -0.00011 -0.00004 0.00004 -0.00013 0.00019 0.00002 -0.00004 0.00022 -0.00011 0.00016 0.00001 -0.00026 0.00017 -0.00009 0.00037 0.00020 0.00010 0.00127 0.00111 0.00100 -0.00123 0.00008 0.00047 0.00034 -0.00016 0.00006 0.00003 -0.00014 0.00097 -0.00019 0.00016 -0.00034 -0.00059 0.00013 0.00057 0.00039 0.00095 0.00002 -0.00028 -0.00049 -0.00025 -0.00031 -0.00051 -0.00035 -0.00023 0.00036 -0.00051 -0.00026 -0.00049 -0.00025 -0.00028 -0.00115 -0.00033 0.00022 -0.00032 -0.00065 0.00038 0.00034 0.00072 0.00034 -0.00082 -0.00102 0.00184 0.00060 -0.00055 0.00038 -0.00007 0.00040 0.00097 -0.00121 0.00068 -0.00024 -0.00044 -0.00032 0.00035 -0.00004 -0.00021 0.00002 0.00019 -0.00049 0.00119 -0.00069 0.00000 0.00020 -0.00020 -0.00020 0.00032 -0.00011 -0.00016 0.00013 0.00004 -0.00026 0.00012 0.00014 0.00008 0.00003 -0.00012 0.00010 0.00003 -0.00013 -0.00001 0.00004 -0.00003 0.00060 -0.00133 0.00074 0.00177 -0.00079 0.00185 -0.00129 -0.00039 -0.00126 -0.00346 -0.00388 -0.00264 -0.00517 -0.00559 -0.00435 -0.00072 -0.00279 0.00069 -0.00138 0.00101 0.00225 -0.00042 0.00083 -0.00289 -0.00122 0.00202 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2.64822 2.65869 2.54812 2.57436 2.58559 2.64182 2.68233 1.94031 2.57724 2.59388 2.88252 2.08715 2.08645 2.68737 2.69135 2.67571 2.68097 2.05612 2.67230 2.07436 2.66732 2.07268 2.06690 2.67080 2.07033 2.67484 2.07024 2.07041 2.89343 2.08997 2.07691 2.08989 2.18958 2.23809 1.85444 1.81068 1.95032 2.27857 1.96999 2.03462 2.06086 1.97561 1.84676 1.88253 1.93000 1.93489 1.88997 2.24707 1.83875 2.19737 1.93963 2.30658 2.03698 2.10702 2.09318 2.08298 1.98121 2.12646 2.17552 2.15115 2.05095 2.08108 2.10234 2.09090 2.08993 2.09823 2.08315 2.10181 2.23975 2.02919 2.01424 2.09387 2.09352 2.09579 2.09811 2.09117 2.09390 2.09082 2.09591 2.09645 2.17317 2.15572 1.95429 1.93969 1.89597 1.94069 1.90057 1.88510 1.90116 1.62948 -0.48678 -2.50639 -1.45543 2.71149 0.69189 0.03626 -3.10672 3.13149 -0.01150 3.10515 -0.03697 0.01165 -3.13047 -0.00150 -3.13865 -0.00626 3.13588 3.13433 -0.00561 0.00511 -3.13947 0.00287 -3.14067 -3.13938 0.00027 0.00005 3.13731 -3.14087 -0.00361 3.13884 -0.00078 -0.00216 -3.14079 1.88606 -1.25827 -2.32849 0.81037 -0.23203 2.90684 0.00837 -3.13691 -3.13456 0.00334 -0.00256 3.13717 -3.13951 0.00022 -3.13850 0.00853 0.00581 -3.13035 3.13676 -0.00562 -0.00753 3.13328 -0.00053 -3.13940 3.13563 -0.00324 0.00400 3.14135 -3.13681 0.00055 -0.00307 -3.14131 3.13580 -0.00244 0.00134 3.13958 -3.13601 0.00223 2.07882 -0.01180 -2.10374 -1.05849 3.13408 1.04213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001742 0.000177 0.008777 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002276e-05 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 16 16 17 17 18 19 20 20 20 19 7 8 11 9 11 8 15 12 19 26 12 15 10 21 22 9 12 13 14 23 16 24 17 25 27 18 28 18 29 30 20 31 32 33 1.2539 1.4832 1.399 1.4007 1.4071 1.3488 1.3621 1.3686 1.3977 1.4184 1.0268 1.3641 1.3728 1.5252 1.1043 1.104 1.4218 1.4241 1.4159 1.4188 1.0881 1.4141 1.0979 1.4115 1.0969 1.0936 1.4134 1.0956 1.4155 1.0956 1.0957 1.5317 1.106 1.0988 1.106 -DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 7 8 9 8 12 12 19 12 2 2 2 10 10 21 2 2 4 3 3 8 7 7 13 2 2 3 5 5 6 10 10 16 10 10 17 4 4 6 13 13 18 14 14 18 16 16 17 1 1 5 19 19 19 31 31 32 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 8 11 11 11 15 19 26 26 15 10 21 22 21 22 22 4 9 9 8 12 12 13 14 14 3 23 23 6 9 9 16 24 24 17 25 25 6 27 27 18 28 28 18 29 29 17 30 30 5 20 20 31 32 33 32 33 33 125.4488 128.2725 106.217 103.6557 111.688 130.6274 112.8768 116.4958 118.0627 113.197 105.8028 107.8514 110.5629 110.808 108.3813 128.693 105.3536 125.9533 111.1729 132.1153 116.7116 120.7291 119.9404 119.3303 113.5942 121.8077 124.5976 123.2664 117.507 119.2266 120.4703 119.7807 119.7482 120.2274 119.3413 120.4313 128.357 116.2167 115.4262 119.9648 119.9496 120.0855 120.2114 119.8156 119.9725 119.7945 120.0861 120.1192 124.5157 123.4729 112.0113 111.0358 108.6168 111.094 108.9911 108.0383 109.0229 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 8 8 19 19 26 26 12 12 26 26 15 15 12 12 2 2 21 21 22 22 2 2 4 4 3 3 8 8 7 7 14 14 7 7 13 13 10 10 24 24 10 10 25 25 13 13 28 28 14 14 29 29 1 1 1 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 15 15 12 12 12 12 19 19 19 19 12 12 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 10 21 22 10 21 22 4 9 4 9 3 23 3 23 8 12 2 23 2 9 6 27 6 9 6 9 1 20 1 20 5 9 4 27 13 14 13 14 13 14 3 12 3 12 5 6 5 6 16 24 16 24 17 25 17 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 31 32 33 31 32 93.4749 -27.7517 -143.5657 -83.2696 155.5038 39.6898 1.9763 -178.0059 179.3151 -0.6672 178.1085 -2.1303 0.8701 -179.3688 0.2026 -179.671 -0.6595 179.5871 179.7061 -0.3151 0.236 -179.8148 0.1818 -179.8631 -179.8639 0.0912 -0.1631 179.9335 -180.1161 -0.0195 179.8774 -0.0769 -0.0516 -180.0011 108.0949 -72.0566 -133.4024 46.4461 -13.2131 166.6354 0.3034 -179.8016 -179.6795 0.2156 -0.086 179.871 -179.954 0.003 -179.8119 0.5226 0.3387 -179.3268 179.7124 -0.3508 -0.437 179.4998 -0.0278 -179.8756 179.6378 -0.2099 0.2254 179.9879 -179.7107 0.0518 -0.1874 -180.006 179.6602 -0.1585 0.0889 179.9074 -179.6733 0.1453 119.3874 -0.4447 -120.3515 -60.7081 179.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.541238 0.000000 5.315187 2.299366 0.000000 5.274195 2.513428 3.646387 0.000000 2.328527 4.701417 3.076346 4.268650 0.000000 2.829770 4.115994 3.768955 2.450609 2.418099 0.000000 7.864481 1.474987 3.718902 3.157004 6.141391 5.262326 0.000000 5.307245 1.396864 2.330781 1.375261 3.734729 2.743796 2.560775 0.000000 4.366040 2.262444 1.403437 2.490197 2.441279 2.405405 3.701854 1.441944 0.000000 8.498729 2.460608 4.412730 3.875682 6.802113 5.933402 1.510538 3.393379 4.449677 0.000000 6.484497 1.429297 1.340438 3.616683 4.338312 4.531785 2.602646 2.262015 2.188604 3.326010 0.000000 2.950243 3.599968 2.600889 2.866893 1.401832 1.361222 4.965393 2.449068 1.431665 5.662807 3.604917 0.000000 9.603508 3.448274 5.085725 5.229831 7.749215 7.167149 2.526009 4.581796 5.440231 1.401137 3.889566 6.738265 0.000000 8.237725 3.140938 4.938689 3.656963 6.816499 5.657520 2.518130 3.558443 4.658622 1.402499 4.129560 5.624416 2.429315 0.000000 4.149726 3.641292 4.104450 1.354605 3.666173 1.379262 4.482542 2.282141 2.725443 5.142229 4.472213 2.363202 6.479115 4.772478 0.000000 10.384996 4.638427 6.097180 6.163838 8.603940 8.019059 3.808705 5.620640 6.425212 2.421721 5.017975 7.635061 1.398271 2.799211 7.335450 0.000000 9.137975 4.413672 5.972831 4.903170 7.774136 6.706023 3.802811 4.823526 5.777878 2.422247 5.203461 6.673031 2.800096 1.396928 5.885705 2.422403 0.000000 10.174233 5.031867 6.487574 6.029877 8.616273 7.818719 4.307550 5.722238 6.572039 2.797054 5.582018 7.607665 2.424030 2.423211 7.082822 1.398365 1.399173 0.000000 1.201320 6.071832 4.512815 5.271862 1.439364 2.994381 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85919 0.97992 0.82730 1.28068 1.08967 1.03626 0.38576 0.19845 0.34619 1.15925 0.83095 0.83210 0.70781 0.98926 0.98133 1.09878 0.10871 0.07010 0.36782 1.15978 0.83032 0.88409 0.76757 0.97547 1.01887 0.92028 0.06101 0.17303 0.29245 1.15973 0.83035 0.88402 0.73790 1.05729 0.95632 0.92055 0.14942 0.03138 0.30207 1.15919 0.83108 0.82647 0.74889 0.98445 1.00051 1.12397 0.13404 0.19262 0.42526 1.15973 0.83032 0.88770 0.73838 1.08787 0.96746 0.87797 0.18561 0.02549 0.23606 1.17426 0.81419 0.72663 0.75570 0.77326 0.97011 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AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613498 0.000000 5.331200 2.300816 0.000000 5.431594 2.489038 3.644584 0.000000 2.366346 4.652065 3.019678 4.263467 0.000000 2.978134 4.105564 3.767715 2.467651 2.430184 0.000000 7.951442 1.483204 3.733139 3.114416 6.099056 5.246578 0.000000 5.395741 1.399039 2.333868 1.362118 3.692765 2.730419 2.562064 0.000000 4.435787 2.243285 1.407140 2.480159 2.412531 2.405357 3.687571 1.421841 0.000000 8.638393 2.511664 4.504638 3.854272 6.828874 5.960805 1.525249 3.441132 4.501395 0.000000 6.514617 1.400727 1.348812 3.574602 4.282049 4.509745 2.595309 2.239180 2.166912 3.394898 0.000000 3.039108 3.575966 2.587650 2.866737 1.397696 1.364056 4.942997 2.422829 1.424118 5.700508 3.576147 0.000000 9.768177 3.520853 5.221292 5.229057 7.816056 7.226115 2.556999 4.653948 5.528867 1.415915 4.006340 6.813395 0.000000 8.404467 3.205673 5.049997 3.652916 6.869909 5.699075 2.549432 3.625771 4.732009 1.418823 4.209710 5.682476 2.446630 0.000000 4.307351 3.620516 4.091488 1.368590 3.657009 1.372769 4.453223 2.259697 2.705388 5.139278 4.431498 2.346692 6.499557 4.782373 0.000000 10.585976 4.730433 6.269700 6.186045 8.714946 8.108724 3.857760 5.718742 6.548996 2.456663 5.163678 7.747220 1.414114 2.828068 7.380398 0.000000 9.338379 4.496437 6.123543 4.921946 7.873279 6.779151 3.848874 4.913934 5.887331 2.453913 5.318890 6.769696 2.823035 1.411472 5.920126 2.447354 0.000000 10.390349 5.128611 6.666091 6.059944 8.740943 7.913952 4.363271 5.827615 6.704151 2.838043 5.726781 7.728563 2.448232 2.450861 7.133329 1.413363 1.415531 0.000000 1.253881 6.030373 4.425096 5.323536 1.418400 3.070167 7.454059 4.974755 3.787926 8.158024 5.699907 2.558742 9.178040 8.082681 4.437023 10.025876 9.029791 9.958457 0.000000 2.456975 7.002415 5.057216 6.675249 2.446699 4.554718 8.474281 6.131972 4.801530 9.161838 6.402316 3.818275 10.043353 9.195486 5.903706 10.871940 10.089880 10.893427 1.531667 0.000000 7.940456 2.076441 4.342449 2.726236 6.318796 5.081453 1.104348 2.649609 3.977723 2.174675 3.390559 5.045179 3.351386 2.774868 4.081083 4.546406 4.136202 4.861047 7.596529 8.746893 0.000000 8.647946 2.102987 4.056770 4.039313 6.675647 6.056887 1.103975 3.356055 4.293575 2.177492 2.786949 5.623825 2.659937 3.455278 5.348027 4.067332 4.623566 4.869973 8.060976 8.973630 1.790880 0.000000 7.479017 2.180039 2.160985 4.572415 5.180621 5.592541 2.903096 3.276708 3.225817 3.540129 1.088079 4.611054 3.760598 4.585637 5.502424 4.912542 5.565766 5.706482 6.584383 7.128950 3.861717 2.740245 0.000000 10.150886 3.701033 5.259347 5.735858 8.071819 7.683325 2.763901 5.004533 5.775197 2.180424 3.956022 7.144487 1.097854 3.442455 7.028733 2.178454 3.920868 3.441373 9.471905 10.244848 3.641187 2.414151 3.456946 0.000000 7.674466 3.140689 4.944019 2.822418 6.352941 4.886981 2.742038 3.138438 4.328985 2.177473 4.305698 5.083656 3.438084 1.096880 3.861827 3.924923 2.182604 3.447247 7.483917 8.708804 2.632867 3.795969 4.909664 4.345268 0.000000 3.240862 4.570277 2.556723 4.731597 1.026798 3.291083 6.052508 3.887696 2.475001 6.774373 3.901072 2.030690 7.614120 6.977803 4.376640 8.525269 7.957912 8.681097 2.089420 2.501244 6.430719 6.507250 4.655237 7.765876 6.610624 0.000000 4.684051 4.548871 5.184492 2.095596 4.516300 2.090389 5.174879 3.254956 3.798569 5.776849 5.472840 3.312494 7.176590 5.245523 1.093642 7.983275 6.300514 7.605409 5.070854 6.589231 4.628993 6.097395 6.528877 7.774930 4.215141 5.329502 0.000000 11.508641 5.599978 6.997874 7.226243 9.561292 9.107970 4.734311 6.676890 7.425693 3.447458 5.867745 8.664843 2.178770 3.923669 8.427066 1.095612 3.441521 2.179555 10.885192 11.643857 5.474585 4.754316 5.443980 2.505834 5.020512 9.289997 9.058929 0.000000 9.397926 5.248108 6.765630 5.224492 8.163492 6.914948 4.723105 5.422164 6.367532 3.445059 6.110612 7.063668 3.918594 2.174914 6.044499 3.440369 1.095565 2.180255 9.208571 10.319296 4.864388 5.586488 6.466337 5.016420 2.511779 8.349666 6.276065 4.347467 0.000000 11.186100 6.191149 7.620079 7.033527 9.602091 8.797446 5.458943 6.841578 7.666850 3.933719 6.731783 8.634153 3.441769 3.443370 8.039618 2.179614 2.181922 1.095676 10.773297 11.677941 5.936005 5.945926 6.678919 4.346623 4.352895 9.541610 8.461178 2.511849 2.512671 0.000000 3.175698 7.005454 4.964688 6.911693 2.742188 4.958225 8.481387 6.254340 4.892390 9.297892 6.295777 4.087946 10.130281 9.491544 6.255507 11.053507 10.467216 11.209572 2.187585 1.106044 8.776152 8.856481 6.940470 10.216491 9.053291 2.544201 7.005539 11.787805 10.796887 12.045388 0.000000 2.574027 8.005910 6.129283 7.472985 3.373376 5.195827 9.465318 7.056430 5.778495 10.142479 7.469217 4.672365 11.062543 10.098101 6.568141 11.864332 10.966631 11.819613 2.151251 1.098789 9.680724 9.998660 8.218219 11.298991 9.553490 3.574068 7.127348 12.654793 11.125074 12.578640 1.794894 0.000000 3.181295 6.996384 4.951384 6.904813 2.734395 4.955531 8.463867 6.246048 4.883012 9.004654 6.281148 4.081651 9.780765 9.030568 6.251689 10.512435 9.814317 10.527765 2.188292 1.106009 8.854508 8.965824 6.922514 9.993096 8.640961 2.529888 7.003647 11.228796 10.045032 11.252560 1.790023 1.795221 0.000000 0.8369159 0.1519425 0.1455600 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9163 LenP2D= 29613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -888.815524921394 -888.287719295616 0.527805625778 -888.830476193182 -0.542756897566 -889.095826436160 -0.265350242978 -889.108870093679 -0.013043657520 -889.124721680728 -0.015851587049 -889.125673699829 -0.000952019101 -889.125788713619 -0.000115013790 -889.125827080091 -0.000038366472 -889.125841418901 -0.000014338811 -889.125848581511 -0.000007162610 -889.125792942412 0.000055639099 -889.125791907774 0.000001034638 -889.125793656906 -0.000001749132 -889.125793652354 0.000000004552 -889.125793709455 -0.000000057100 -889.125793714590 -0.000000005136 -889.125793714779 -0.000000000189 -889.125793714793 -0.000000000014 -889.125793714813 -0.000000000020 -889.125793715 20 8.853127992856e+02 -4.896100568952e+03 1.708999688487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56192474e+00 -1.73898791e+00 -2.09717651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022892544 0.070642307 0.012303823 0.008032929 -0.008359781 -0.002045319 0.006770723 -0.005988309 -0.004941357 -0.015189955 -0.009436471 0.002673295 -0.002496092 0.000700289 0.000940115 -0.001471317 0.005488294 0.002031110 -0.001457345 0.003353875 0.013803657 0.016775962 0.003680915 -0.002581744 -0.012188361 0.004265000 0.005137693 0.001839382 -0.003117058 0.009613271 0.000370733 0.023013923 0.008473891 -0.004517615 -0.003928227 0.000448030 -0.001120846 -0.003519739 0.001534588 0.005829094 0.007067926 0.001132148 0.010463713 -0.001667498 -0.004233088 -0.007726398 -0.007491220 -0.003822905 0.001912448 0.009183549 -0.004975723 -0.006917462 0.001731860 -0.008078118 -0.030521622 -0.063849280 -0.007621706 0.017349650 -0.006062221 -0.007839621 0.004446919 -0.007816574 -0.007217160 0.002853424 0.003196288 -0.005061060 -0.002178279 -0.003596610 -0.000156997 -0.000133538 -0.004980911 0.003910459 0.001700726 0.001389945 0.001657200 0.001159987 0.005177118 0.001043861 -0.001693856 -0.006902373 -0.001293971 -0.003365913 -0.002919750 -0.001407578 0.000168070 0.003614316 -0.001999269 -0.003003172 0.000870181 -0.003426299 -0.002086104 -0.003620444 0.003615453 -0.002154806 0.001697214 0.001255502 -0.004343621 -0.001816532 -0.002872182 0.070642307 0.011990669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.134402820248 -889.135028746766 -0.000625926518 -889.135026001527 0.000002745238 -889.135032215745 -0.000006214217 -889.135034431626 -0.000002215882 -889.134940376911 0.000094054715 -889.134940690789 -0.000000313878 -889.134940560458 0.000000130331 -889.134940743668 -0.000000183210 -889.134940750411 -0.000000006743 -889.134940750937 -0.000000000526 -889.134940750976 -0.000000000039 -889.134940750973 0.000000000003 -889.134940751 13 8.849934245565e+02 -4.881270647205e+03 1.701650009934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745278 -14.081782 -14.051758 -14.019797 -14.018351 -14.006105 -10.016556 -10.005174 -9.987800 -9.985647 -9.970488 -9.967377 -9.951219 -9.932525 -9.922466 -9.920469 -9.919436 -9.918467 -9.916303 -9.908106 -0.971781 -0.959583 -0.913155 -0.878206 -0.844317 -0.813953 -0.789921 -0.724503 -0.717831 -0.687851 -0.684113 -0.655816 -0.624016 -0.606146 -0.577044 -0.559155 -0.551163 -0.537009 -0.510585 -0.487564 -0.475957 -0.472776 -0.445761 -0.435930 -0.426422 -0.422190 -0.420294 -0.414369 -0.409706 -0.393266 -0.388889 -0.386519 -0.368008 -0.364392 -0.362076 -0.349356 -0.340036 -0.335291 -0.321705 -0.312500 -0.308717 -0.274667 -0.262323 -0.251954 -0.243546 -0.239925 -0.236070 -0.221284 -0.217426 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2.635964 2.731247 2.878875 2.701062 2.754231 2.713108 2.795628 2.738653 2.770163 2.906661 2.951360 2.891226 2.836056 2.918232 2.781069 2.532045 2.684380 2.678988 2.733896 2.814520 2.809026 2.734316 2.619441 2.730238 2.901198 2.652794 2.757761 2.955431 3.622186 2.903915 3.564198 3.813880 4.073467 3.406278 4.088824 5.076420 57.409278 57.406668 57.405819 57.400814 57.397697 57.410079 57.406532 57.401969 57.399533 57.389399 57.386740 57.395431 57.395960 57.381708 80.073379 80.072128 80.070656 80.069795 80.069190 105.846778 8.849934245565D+02 PT1475.200S 2018-04-24T17:19:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.135880 -0.146108 -0.082875 -0.029020 -0.426477 0.003407 -0.594809 0.152008 -0.123774 0.508876 -0.204468 0.207500 -0.428988 -0.362580 -0.370299 -0.223845 -0.232542 -0.236378 0.229312 -0.821240 0.260511 0.229386 0.270073 0.235494 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74528 -14.08178 -14.05176 -14.01980 -14.01835 -14.00611 -10.01656 -10.00517 -9.98780 -9.98565 -9.97049 -9.96738 -9.95122 -9.93252 -9.92247 -9.92047 -9.91944 -9.91847 -9.91630 -9.90811 -0.97178 -0.95958 -0.91315 -0.87821 -0.84432 -0.81395 -0.78992 -0.72450 -0.71783 -0.68785 -0.68411 -0.65582 -0.62402 -0.60615 -0.57704 -0.55915 -0.55116 -0.53701 -0.51058 -0.48756 -0.47596 -0.47278 -0.44576 -0.43593 -0.42642 -0.42219 -0.42029 -0.41437 -0.40971 -0.39327 -0.38889 -0.38652 -0.36801 -0.36439 -0.36208 -0.34936 -0.34004 -0.33529 -0.32170 -0.31250 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13256 0.85913 0.98168 0.85369 1.26626 1.06669 1.03339 0.39779 0.22667 0.36612 1.15924 0.83095 0.83318 0.69938 0.98989 0.98680 1.10110 0.11175 0.06043 0.36738 1.15982 0.83027 0.88662 0.78107 0.97632 1.00513 0.92110 0.07373 0.16388 0.29614 1.15976 0.83029 0.88688 0.74819 1.05746 0.95350 0.91526 0.16483 0.01808 0.29934 1.15916 0.83110 0.82772 0.73613 0.98863 1.00726 1.12502 0.11541 0.18922 0.42031 1.15975 0.83029 0.89015 0.73989 1.07828 0.97420 0.87605 0.16954 0.03418 0.23432 1.17427 0.81417 0.72906 0.74499 0.76899 0.97805 0.91023 0.06498 0.25518 0.13916 1.17427 0.81405 0.76724 0.26091 0.86523 0.88442 0.84945 0.05264 -0.02150 0.19329 1.17421 0.81391 0.75133 0.41750 0.92311 0.85323 0.86552 0.01931 0.07803 0.22710 1.17440 0.81405 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0.51534 0.25259 0.51539 0.25144 0.50450 0.25537 0.50516 0.22713 0.50458 0.25572 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 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.183976 -0.140086 -0.094081 -0.033591 -0.399966 0.013343 -0.579068 0.160024 -0.123255 0.499083 -0.213082 0.206580 -0.415957 -0.357711 -0.374030 -0.221388 -0.228081 -0.232486 0.216041 -0.797875 0.262710 0.229136 0.268295 0.227547 0.268488 0.350197 0.250951 0.229453 0.232068 0.233167 0.240136 0.267715 0.239702 0.00000 -1.83839267e+00 -1.82613216e+00 -1.19806356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6727 -4.6416 -0.3045 6.5933 -115.4341 -114.2632 -112.0666 -13.6619 -1.5404 -2.7177 -1.5128 -0.3419 1.8547 -13.6619 -1.5404 -2.7177 -89.8271 5.2724 -4.7299 -41.1010 -126.4083 -52.5183 -9.6507 0.9973 1.7399 27.8008 -8142.9644 -1049.6081 -734.7902 -466.6658 87.2748 -14.8130 -25.8749 -27.0337 -32.1962 -1564.3513 -1359.8868 -300.5218 14.2148 14.0991 -33.7551 0 -889.1349408 7.127E-9 3.667E-4 -1.1247562,-0.2541798,1.378936,-10.1572885,-1.1452686,-2.020515 C01 [X(C14H13N5O1)] -1.8383927 -1.8261322 -0.1198064 @ -0.000543859 -0.001655512 -0.000107998 0.000162443 0.000344489 -0.000273887 -0.000704149 0.000628165 -0.000254359 0.000472692 0.000025372 -0.000184720 -0.000002766 -0.000582334 -0.000075356 -0.000276426 -0.000149144 -0.000028316 0.000056750 -0.000023184 -0.000303437 -0.000542762 -0.000034049 0.000108797 0.000469680 -0.000268226 0.000045039 -0.000065298 0.000163917 -0.000187405 0.000255058 -0.000853117 0.000398518 -0.000232797 0.000496861 0.000308664 0.000009352 -0.000176904 0.000153169 0.000095641 0.000014385 0.000136414 0.000060705 -0.000015373 0.000182045 -0.000013862 0.000009332 -0.000030929 -0.000029823 0.000002879 -0.000040947 -0.000015152 0.000012561 -0.000050406 0.001084348 0.001945646 -0.000197173 -0.000805992 0.000246276 0.000430631 0.000012266 -0.000089294 0.000131045 0.000036122 0.000021174 0.000146928 0.000024127 -0.000031985 -0.000005475 -0.000005996 0.000049580 -0.000075773 -0.000017507 -0.000018043 -0.000032769 -0.000135878 0.000031854 0.000068030 0.000055860 0.000062406 -0.000056874 0.000004770 0.000012617 -0.000004235 -0.000000862 -0.000007562 0.000009916 0.000007770 0.000011570 0.000030012 0.000196063 -0.000051815 -0.000143700 0.000175764 -0.000035892 -0.000077332 0.000213719 -0.000086650 -0.000018118 254.18269999999984 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000286578 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17056.inp" -scrdir="/scratch/" chk=000286578-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286578 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001929 0.000367 0.090852 0.029946 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.448713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.4922513633 226 532 226 70 70 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 33 33 33 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613498 0.000000 5.331200 2.300816 0.000000 5.431594 2.489038 3.644583 0.000000 2.366345 4.652065 3.019678 4.263468 0.000000 2.978133 4.105564 3.767715 2.467651 2.430185 0.000000 7.951443 1.483204 3.733139 3.114416 6.099057 5.246579 0.000000 5.395741 1.399039 2.333867 1.362119 3.692766 2.730420 2.562064 0.000000 4.435786 2.243286 1.407139 2.480160 2.412531 2.405358 3.687572 1.421841 0.000000 8.638392 2.511663 4.504637 3.854272 6.828874 5.960805 1.525249 3.441132 4.501395 0.000000 6.514617 1.400728 1.348812 3.574602 4.282049 4.509745 2.595309 2.239180 2.166912 3.394897 0.000000 3.039108 3.575966 2.587650 2.866737 1.397696 1.364056 4.942998 2.422830 1.424119 5.700507 3.576147 0.000000 9.768176 3.520853 5.221292 5.229056 7.816056 7.226116 2.556999 4.653947 5.528867 1.415915 4.006340 6.813395 0.000000 8.404466 3.205672 5.049996 3.652916 6.869909 5.699074 2.549432 3.625770 4.732009 1.418823 4.209710 5.682475 2.446630 0.000000 4.307350 3.620516 4.091488 1.368591 3.657009 1.372769 4.453223 2.259698 2.705388 5.139278 4.431499 2.346692 6.499557 4.782373 0.000000 10.585976 4.730432 6.269700 6.186045 8.714946 8.108724 3.857759 5.718741 6.548996 2.456663 5.163678 7.747220 1.414113 2.828068 7.380398 0.000000 9.338379 4.496437 6.123543 4.921946 7.873280 6.779152 3.848874 4.913934 5.887332 2.453913 5.318890 6.769696 2.823035 1.411473 5.920127 2.447353 0.000000 10.390349 5.128611 6.666091 6.059944 8.740944 7.913953 4.363271 5.827615 6.704151 2.838044 5.726780 7.728563 2.448232 2.450862 7.133330 1.413363 1.415532 0.000000 1.253881 6.030374 4.425096 5.323537 1.418399 3.070167 7.454059 4.974756 3.787926 8.158024 5.699908 2.558742 9.178040 8.082681 4.437023 10.025876 9.029791 9.958457 0.000000 2.456975 7.002416 5.057217 6.675250 2.446699 4.554719 8.474282 6.131973 4.801530 9.161838 6.402316 3.818276 10.043353 9.195486 5.903706 10.871941 10.089880 10.893428 1.531667 0.000000 7.940456 2.076440 4.342449 2.726235 6.318796 5.081453 1.104347 2.649609 3.977723 2.174675 3.390558 5.045179 3.351386 2.774868 4.081084 4.546406 4.136202 4.861047 7.596528 8.746893 0.000000 8.647945 2.102986 4.056770 4.039313 6.675647 6.056887 1.103975 3.356055 4.293575 2.177492 2.786949 5.623825 2.659938 3.455278 5.348027 4.067332 4.623567 4.869973 8.060976 8.973630 1.790880 0.000000 7.479017 2.180039 2.160985 4.572415 5.180621 5.592541 2.903096 3.276708 3.225816 3.540129 1.088078 4.611053 3.760598 4.585637 5.502424 4.912542 5.565766 5.706482 6.584383 7.128950 3.861716 2.740245 0.000000 10.150886 3.701033 5.259347 5.735858 8.071820 7.683326 2.763901 5.004533 5.775197 2.180424 3.956022 7.144488 1.097855 3.442455 7.028734 2.178454 3.920868 3.441373 9.471905 10.244849 3.641187 2.414152 3.456946 0.000000 7.674466 3.140689 4.944019 2.822418 6.352941 4.886981 2.742038 3.138438 4.328985 2.177473 4.305698 5.083656 3.438083 1.096880 3.861828 3.924923 2.182604 3.447247 7.483917 8.708805 2.632867 3.795970 4.909664 4.345268 0.000000 3.240862 4.570278 2.556723 4.731597 1.026798 3.291083 6.052509 3.887696 2.475001 6.774373 3.901072 2.030690 7.614120 6.977803 4.376640 8.525268 7.957912 8.681097 2.089420 2.501245 6.430718 6.507249 4.655237 7.765876 6.610624 0.000000 4.684050 4.548872 5.184491 2.095597 4.516300 2.090389 5.174880 3.254957 3.798570 5.776849 5.472840 3.312493 7.176591 5.245522 1.093642 7.983275 6.300515 7.605410 5.070853 6.589231 4.628994 6.097395 6.528877 7.774931 4.215142 5.329502 0.000000 11.508640 5.599977 6.997874 7.226242 9.561292 9.107970 4.734311 6.676889 7.425693 3.447458 5.867744 8.664843 2.178770 3.923670 8.427066 1.095612 3.441521 2.179554 10.885192 11.643857 5.474585 4.754316 5.443979 2.505833 5.020512 9.289997 9.058929 0.000000 9.397926 5.248108 6.765630 5.224492 8.163492 6.914948 4.723105 5.422164 6.367532 3.445059 6.110612 7.063668 3.918595 2.174914 6.044499 3.440369 1.095566 2.180256 9.208570 10.319296 4.864389 5.586489 6.466338 5.016421 2.511779 8.349666 6.276065 4.347468 0.000000 11.186101 6.191149 7.620079 7.033527 9.602092 8.797446 5.458943 6.841578 7.666850 3.933719 6.731783 8.634153 3.441769 3.443371 8.039619 2.179614 2.181922 1.095676 10.773298 11.677942 5.936005 5.945927 6.678919 4.346623 4.352896 9.541610 8.461179 2.511849 2.512672 0.000000 3.175698 7.005455 4.964689 6.911693 2.742188 4.958225 8.481388 6.254340 4.892390 9.297892 6.295778 4.087946 10.130282 9.491543 6.255506 11.053507 10.467217 11.209572 2.187585 1.106044 8.776152 8.856481 6.940470 10.216491 9.053292 2.544202 7.005539 11.787805 10.796887 12.045389 0.000000 2.574027 8.005911 6.129283 7.472986 3.373375 5.195827 9.465318 7.056431 5.778495 10.142478 7.469217 4.672365 11.062543 10.098101 6.568141 11.864332 10.966631 11.819614 2.151251 1.098788 9.680724 9.998660 8.218219 11.298991 9.553490 3.574068 7.127347 12.654793 11.125074 12.578640 1.794893 0.000000 3.181295 6.996384 4.951384 6.904813 2.734395 4.955532 8.463867 6.246048 4.883012 9.004653 6.281147 4.081651 9.780764 9.030567 6.251689 10.512434 9.814317 10.527765 2.188293 1.106009 8.854507 8.965824 6.922514 9.993096 8.640961 2.529888 7.003646 11.228795 10.045031 11.252560 1.790024 1.795221 0.000000 C14H13N5O 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 0 254.18269999999984 AuxInfo=1/0/N:20,18,16,17,13,14,7,15,11,19,10,9,12,8,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1/rA:33O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2;s2s4;s3s8;s7;s2s3;s5s6s9;s10;s10;s4s6;s13;s14;s16s17;s1s5;s19;s7;s7;s11;s13;s14;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8369158 0.1519425 0.1455600 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= 10731 NPrTT= 55737 LenC2= 9163 LenP2D= 29613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.04D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -888.830574272477 -888.237205291664 0.593368980812 -888.819386950398 -0.582181658733 -889.103064806336 -0.283677855939 -889.116680366109 -0.013615559772 -889.133557762473 -0.016877396364 -889.134645034419 -0.001087271946 -889.134799317792 -0.000154283373 -889.134875786376 -0.000076468584 -889.134902732077 -0.000026945701 -889.134917637297 -0.000014905220 -889.134921102765 -0.000003465467 -889.134946836989 -0.000025734224 -889.134946856760 -0.000000019771 -889.134947053113 -0.000000196353 -889.134947177337 -0.000000124224 -889.134947201614 -0.000000024277 -889.134947202966 -0.000000001352 -889.134947203049 -0.000000000084 -889.134947203070 -0.000000000021 -889.134947203089 -0.000000000019 -889.134947203 21 8.849934350809e+02 -4.881270525866e+03 1.701649892219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858092. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.17D+02 1.63D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.04D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.49D-01 8.53D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.37D-04 2.37D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D-07 5.10D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.14D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.85D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.649 -19.090 182.469 -4.837 3.982 123.629 440.269 -65.916 408.706 -21.219 11.025 224.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.600S 2018-04-24T17:29:15.000+02:00 -18.74528 -14.08178 -14.05176 -14.01980 -14.01836 -14.00611 -10.01655 -10.00518 -9.98781 -9.98565 -9.97049 -9.96737 -9.95122 -9.93252 -9.92246 -9.92047 -9.91943 -9.91847 -9.91630 -9.90811 -0.97179 -0.95958 -0.91316 -0.87821 -0.84432 -0.81396 -0.78992 -0.72450 -0.71783 -0.68785 -0.68411 -0.65582 -0.62402 -0.60615 -0.57705 -0.55915 -0.55116 -0.53701 -0.51059 -0.48757 -0.47596 -0.47278 -0.44576 -0.43593 -0.42642 -0.42219 -0.42029 -0.41437 -0.40971 -0.39327 -0.38889 -0.38652 -0.36801 -0.36439 -0.36208 -0.34936 -0.34004 -0.33528 -0.32170 -0.31250 -0.30872 -0.27467 -0.26232 -0.25196 -0.24355 -0.23993 -0.23607 -0.22129 -0.21743 -0.19370 -0.08696 -0.05952 -0.05219 -0.04994 -0.03004 -0.01248 0.05224 0.06962 0.07643 0.07927 0.08821 0.09179 0.09785 0.10185 0.10908 0.12060 0.12132 0.12983 0.13594 0.13729 0.14090 0.14716 0.15482 0.16452 0.17368 0.17468 0.17930 0.19165 0.20128 0.21157 0.21863 0.22550 0.23204 0.23824 0.23992 0.25040 0.25746 0.26182 0.26458 0.26583 0.27218 0.27344 0.28512 0.28645 0.28859 0.29809 0.30247 0.30702 0.31567 0.32235 0.33050 0.33462 0.33713 0.34477 0.35294 0.35773 0.36603 0.37060 0.38124 0.38735 0.39149 0.39385 0.39624 0.40557 0.41106 0.42760 0.43438 0.45123 0.45579 0.47493 0.47881 0.48118 0.49214 0.49313 0.50958 0.51932 0.53326 0.55436 0.55999 0.56641 0.58451 0.59619 0.59893 0.60261 0.61597 0.62705 0.63076 0.63997 0.65619 0.66403 0.66668 0.68607 0.69240 0.71520 0.73319 0.74791 0.76903 0.77533 0.80495 0.81199 0.83745 0.84012 0.86491 0.87334 0.89163 0.90179 0.91910 0.92364 0.96291 0.98188 0.98838 0.99034 1.00726 1.01696 1.03154 1.04637 1.05258 1.09199 1.09806 1.11589 1.13293 1.16663 1.16832 1.18779 1.21245 1.24353 1.25069 1.28877 1.32020 1.33489 1.43334 1.43541 1.47799 1.48853 1.53859 1.65236 22.28711 22.34940 22.40601 22.44655 22.48801 22.51500 22.54194 22.57266 22.59649 22.60571 22.63902 22.66004 22.71431 22.76338 31.45510 31.46790 31.51284 31.54113 31.55134 41.53405 1-A. 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