Gaussian 09 GINC-KIMIK2029 CBGUSER 000105432 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5859.inp" -scrdir="/scratch/" chk=000105432.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000105432 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 16 16 16 17 17 17 10 16 13 17 6 6 8 26 27 15 8 9 18 19 12 20 10 11 14 13 21 22 23 24 15 15 25 28 29 30 31 32 33 1.3625 1.4261 1.3635 1.4258 1.2532 1.2532 1.4658 1.0194 1.0196 1.4222 1.5395 1.5099 1.0983 1.0998 1.5288 1.0964 1.3864 1.3868 1.3948 1.3948 1.0842 1.0963 1.0955 1.0938 1.3948 1.3948 1.0839 1.0955 1.0954 1.0951 1.0955 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 8 8 26 3 3 4 8 8 8 9 9 18 5 5 5 7 7 12 7 7 10 1 1 9 9 9 13 8 8 8 22 22 23 2 2 11 10 10 15 6 6 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 26 27 27 4 15 15 9 18 19 18 19 19 7 12 20 12 20 20 10 11 11 9 14 14 13 21 21 22 23 24 23 24 24 11 15 15 15 25 25 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 117.0242 116.9832 109.6833 109.7278 106.0706 122.7057 118.657 118.6373 113.611 110.8745 109.7942 110.4781 107.3433 104.2604 109.5249 108.3382 107.3798 112.5286 110.2861 108.6302 120.1218 118.6691 121.2091 121.3486 119.2542 119.3971 119.3858 117.0777 123.5359 110.828 111.788 111.0948 107.7928 106.665 108.4701 118.9217 121.0755 120.0028 120.0033 121.837 118.1597 120.7548 119.2433 120.0019 111.7204 111.6958 106.9833 112.6244 106.7011 106.6881 111.7009 107.0207 111.7112 106.7185 112.5538 106.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 13 13 13 26 26 26 27 27 27 3 3 4 4 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 5 5 5 7 7 7 20 20 20 7 7 11 11 7 7 10 10 1 1 9 9 9 9 21 21 2 2 11 11 10 10 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 16 16 16 13 13 17 17 17 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 9 14 28 29 30 11 15 31 32 33 7 12 20 7 12 20 13 14 13 14 5 12 20 5 12 20 5 12 20 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 1 14 1 14 13 21 13 21 15 25 15 25 2 15 2 15 6 14 6 14 6 13 6 13 179.9999 0.1052 63.5277 -63.6402 179.9582 -0.0491 -179.9956 -63.5684 179.9683 63.5014 57.3562 -179.5639 -62.4091 -58.7868 64.2931 -178.5521 179.9757 0.0043 -0.0633 179.9653 -158.3207 81.1159 -40.3537 76.5565 -44.0069 -165.4766 -38.1166 -158.6799 79.8504 -89.9991 89.9217 35.3356 -144.7437 148.4205 -31.6587 52.4234 -67.8521 170.8231 173.6668 53.3913 -67.9336 -63.9251 175.7994 54.4746 0.0281 179.9226 -179.8906 0.0039 -179.9242 -0.1982 -0.0044 179.7217 179.8975 -0.0847 0.0008 -179.9814 -179.947 0.0002 0.3457 -179.7072 -0.0207 179.9504 -179.9667 0.0044 179.9667 -0.0049 -0.0505 179.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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= 9045 NPrTT= 46158 LenC2= 8197 LenP2D= 26887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00381 0.00570 0.00612 0.01321 0.01349 0.01351 0.01605 0.01896 0.01934 0.02150 0.02160 0.02165 0.02176 0.02183 0.02198 0.02208 0.02279 0.02415 0.03891 0.04118 0.04681 0.05386 0.05550 0.05663 0.05938 0.09213 0.09722 0.09823 0.10055 0.10709 0.10796 0.12821 0.15240 0.15529 0.15866 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16033 0.16074 0.16169 0.16987 0.18415 0.22020 0.22800 0.23139 0.24389 0.24610 0.24992 0.24999 0.25039 0.25178 0.27330 0.28849 0.29787 0.31693 0.33233 0.33764 0.33808 0.33987 0.34141 0.34153 0.34186 0.34189 0.34194 0.34233 0.34278 0.34340 0.34676 0.35009 0.35699 0.36288 0.39336 0.41194 0.41600 0.41834 0.43261 0.43762 0.44453 0.44760 0.46751 0.47462 0.48846 0.50879 0.57821 0.58872 0.77495 0.81951 RFO step: Lambda=-1.90226349D-07. 1 2 0.00118509 0.00000084 0.00000113 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.65369 2.77208 2.62461 2.77797 2.46257 2.43627 2.78465 1.93770 1.93844 2.78764 2.98979 2.85959 2.08628 2.09403 2.91051 2.09622 2.70211 2.66343 2.65179 2.68555 2.06816 2.08492 2.09172 2.08462 2.70269 2.67801 2.06369 2.09183 2.09168 2.07810 2.09138 2.07681 2.09142 2.04644 2.06075 2.00651 1.98683 1.95594 2.14548 2.04487 2.09283 1.98435 1.88626 1.87057 1.92280 1.91073 1.88607 1.96499 1.90363 1.87381 1.95322 1.87176 1.89325 2.12182 2.10181 2.05916 2.02306 2.15965 2.10047 2.14916 2.05274 2.08122 1.91652 1.93060 1.94079 1.89580 1.90195 1.87711 2.14814 2.08603 2.04901 2.10817 2.14424 2.03077 2.15851 2.02428 2.10039 1.94056 1.94072 1.83511 1.91220 1.91716 1.91684 1.94296 1.82043 1.94245 1.91720 1.92169 1.91675 -3.12190 0.01478 1.05705 -1.07876 3.13089 -0.00557 3.14044 -1.06644 -3.13293 1.08455 1.01467 -3.08947 -1.04138 -1.27528 0.90376 2.95185 -3.13599 0.01046 0.00544 -3.13129 -3.03747 1.09408 -0.98021 1.10531 -1.04632 -3.12060 -0.92361 -3.07525 1.13365 -1.76996 1.34102 0.35021 -2.82200 2.42198 -0.75022 0.98349 -1.10872 3.08989 -3.11379 1.07719 -1.00738 -1.05226 3.13871 1.05414 -0.03229 3.11404 3.13920 0.00234 -3.11057 0.04337 0.00149 -3.12776 3.14104 -0.00240 -0.00568 3.13407 -3.13918 -0.00192 -0.01013 3.12713 -0.00053 3.13600 -3.13795 -0.00143 -3.14107 0.00522 0.00226 -3.13465 -0.00006 -0.00007 0.00006 -0.00006 -0.00001 0.00006 -0.00009 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00004 0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00008 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00014 -0.00005 -0.00004 0.00001 -0.00001 -0.00009 0.00008 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00012 0.00003 0.00004 0.00006 0.00015 -0.00003 0.00001 0.00000 -0.00001 0.00018 -0.00011 -0.00005 -0.00011 0.00011 0.00005 0.00002 0.00011 -0.00002 -0.00012 -0.00004 0.00009 -0.00008 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00009 0.00005 0.00008 -0.00009 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00005 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0.00006 -0.00014 0.00003 -0.00016 0.00011 0.00013 0.00003 0.00012 0.00026 0.00040 -0.00006 -0.00045 -0.00028 0.00011 -0.00003 -0.00009 -0.00001 -0.00001 0.00003 0.00007 -0.00011 0.00003 0.00004 -0.00001 -0.00007 0.00010 0.00004 -0.00010 0.00013 -0.00010 -0.00003 0.00004 -0.00009 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00001 -0.00009 0.00004 -0.00003 0.00006 -0.00001 0.00013 -0.00002 -0.00008 -0.00007 -0.00057 0.00035 -0.00038 -0.00031 -0.00033 0.00007 -0.00007 0.00011 0.00011 0.00014 -0.00048 -0.00028 -0.00026 -0.00263 -0.00243 -0.00240 0.00129 0.00142 0.00139 0.00152 -0.00138 -0.00177 -0.00111 -0.00145 -0.00183 -0.00118 -0.00141 -0.00180 -0.00114 0.00082 0.00042 0.00084 0.00044 0.00102 0.00062 0.00022 0.00008 0.00025 0.00052 0.00038 0.00055 -0.00024 -0.00038 -0.00021 0.00039 -0.00049 0.00078 -0.00010 0.00032 0.00033 -0.00006 -0.00006 -0.00071 -0.00052 0.00024 0.00043 -0.00006 0.00008 -0.00007 0.00007 0.00034 0.00020 0.00020 0.00007 -0.00035 -0.00023 -0.00053 -0.00041 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-0.00071 0.00108 0.00079 0.00129 0.00100 0.00151 0.00122 0.00016 -0.00008 0.00024 0.00052 0.00028 0.00061 -0.00042 -0.00066 -0.00034 0.00014 -0.00040 0.00042 -0.00011 0.00036 0.00010 0.00009 -0.00017 -0.00041 -0.00027 0.00017 0.00031 -0.00031 -0.00011 -0.00004 0.00015 0.00052 0.00035 0.00033 0.00016 -0.00035 -0.00019 -0.00048 -0.00032 2.65352 2.77185 2.62470 2.77776 2.46261 2.43637 2.78398 1.93746 1.93818 2.78757 2.98999 2.85952 2.08627 2.09397 2.91064 2.09628 2.70206 2.66349 2.65176 2.68546 2.06813 2.08487 2.09167 2.08460 2.70271 2.67791 2.06367 2.09187 2.09170 2.07804 2.09143 2.07676 2.09144 2.04655 2.06095 2.00725 1.98755 1.95662 2.14534 2.04495 2.09289 1.98420 1.88646 1.87030 1.92286 1.91075 1.88621 1.96516 1.90391 1.87432 1.95314 1.87119 1.89293 2.12202 2.10170 2.05907 2.02301 2.15970 2.10047 2.14926 2.05264 2.08123 1.91658 1.93063 1.94063 1.89594 1.90206 1.87692 2.14829 2.08593 2.04896 2.10823 2.14412 2.03084 2.15853 2.02428 2.10037 1.94056 1.94087 1.83516 1.91203 1.91720 1.91680 1.94305 1.82048 1.94262 1.91716 1.92151 1.91666 -3.12215 0.01508 1.05665 -1.07904 3.13055 -0.00553 3.14028 -1.06635 -3.13287 1.08460 1.01406 -3.08986 -1.04172 -1.27837 0.90090 2.94904 -3.13467 0.01195 0.00714 -3.12943 -3.03828 1.09284 -0.98066 1.10438 -1.04769 -3.12119 -0.92468 -3.07674 1.13294 -1.76888 1.34181 0.35150 -2.82100 2.42349 -0.74900 0.98365 -1.10880 3.09014 -3.11326 1.07747 -1.00678 -1.05269 3.13805 1.05380 -0.03215 3.11364 3.13962 0.00222 -3.11021 0.04347 0.00157 -3.12793 3.14063 -0.00267 -0.00551 3.13438 -3.13949 -0.00203 -0.01018 3.12728 -0.00001 3.13635 -3.13762 -0.00127 -3.14142 0.00502 0.00177 -3.13497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.004976 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.677694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 16 16 16 17 17 17 10 16 13 17 6 6 8 26 27 15 8 9 18 19 12 20 10 11 14 13 21 22 23 24 15 15 25 28 29 30 31 32 33 1.4043 1.4669 1.3889 1.47 1.3031 1.2892 1.4736 1.0254 1.0258 1.4752 1.5821 1.5132 1.104 1.1081 1.5402 1.1093 1.4299 1.4094 1.4033 1.4211 1.0944 1.1033 1.1069 1.1031 1.4302 1.4171 1.0921 1.1069 1.1069 1.0997 1.1067 1.099 1.1067 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 13 8 8 26 3 3 4 8 8 8 9 9 18 5 5 5 7 7 12 7 7 10 1 1 9 9 9 13 8 8 8 22 22 23 2 2 11 10 10 15 6 6 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 26 27 27 4 15 15 9 18 19 18 19 19 7 12 20 12 20 20 10 11 11 9 14 14 13 21 21 22 23 24 23 24 24 11 15 15 15 25 25 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 117.2524 118.0725 114.9645 113.8369 112.0672 122.9271 117.1626 119.9103 113.6949 108.0746 107.1755 110.1686 109.4767 108.0641 112.5858 109.0697 107.3616 111.9112 107.2437 108.4751 121.5712 120.425 117.9815 115.9129 123.7387 120.3478 123.1379 117.6131 119.2453 109.8087 110.6151 111.1989 108.6212 108.9736 107.5507 123.0792 119.5207 117.3996 120.7892 122.8562 116.3546 123.6734 115.9828 120.3432 111.1861 111.1951 105.1441 109.5608 109.8452 109.8271 111.3235 104.3028 111.294 109.8475 110.1047 109.8216 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 13 13 13 26 26 26 27 27 27 3 3 4 4 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 5 5 5 7 7 7 20 20 20 7 7 11 11 7 7 10 10 1 1 9 9 9 9 21 21 2 2 11 11 10 10 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 16 16 16 13 13 17 17 17 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 9 14 28 29 30 11 15 31 32 33 7 12 20 7 12 20 13 14 13 14 5 12 20 5 12 20 5 12 20 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 1 14 1 14 13 21 13 21 15 25 15 25 2 15 2 15 6 14 6 14 6 13 6 -178.8716 0.847 60.5646 -61.8084 179.3866 -0.3192 179.9338 -61.1024 -179.5039 62.14 58.1363 -177.0137 -59.6669 -73.0683 51.7817 169.1285 -179.6792 0.5994 0.3117 -179.4097 -174.0344 62.6862 -56.1617 63.3298 -59.9496 -178.7975 -52.9192 -176.1986 64.9535 -101.4111 76.8349 20.0653 -161.6887 138.7695 -42.9846 56.3497 -63.5252 177.0379 -178.4068 61.7183 -57.7187 -60.2902 179.8349 60.3979 -1.85 178.4211 179.8627 0.1338 -178.2226 2.485 0.0852 -179.2072 179.9681 -0.1376 -0.3252 179.569 -179.862 -0.11 -0.5806 179.1714 -0.0303 179.6795 -179.7915 -0.0817 -179.9699 0.2988 0.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515493 0.000000 4.932807 4.078168 0.000000 5.918866 2.463721 2.199568 0.000000 4.776702 6.632575 8.548492 8.425614 0.000000 4.809071 2.826371 1.253151 1.253226 7.824344 0.000000 2.856483 4.867666 6.394392 6.407082 2.455022 5.704764 0.000000 3.527805 5.590233 7.143068 7.153998 1.465832 6.475930 1.539498 0.000000 2.396598 3.639673 4.912035 4.928233 3.783390 4.194873 1.509929 2.551864 0.000000 1.362459 4.153060 4.101453 4.717537 4.725351 3.710023 2.510568 3.375355 1.386375 0.000000 3.665827 2.375726 4.718525 4.131550 4.432475 3.722250 2.492445 3.355622 1.386803 2.416139 0.000000 3.163435 6.517443 7.254270 7.675629 2.428206 6.823914 2.551664 1.528841 3.279937 3.512999 4.352674 0.000000 4.152135 1.363465 3.573528 2.737836 5.764467 2.448847 3.777305 4.585994 2.401482 2.789755 1.394832 5.372205 0.000000 2.378881 3.669069 2.707081 3.561052 5.992541 2.430277 3.789258 4.600419 2.401214 1.394790 2.789763 4.717647 2.415944 0.000000 3.653878 2.401640 2.302667 2.302497 6.431240 1.422162 4.282644 5.097371 2.772794 2.415928 2.415952 5.524130 1.394829 1.394836 0.000000 1.426124 6.287240 4.672516 6.140425 6.115974 4.917604 4.282296 4.859923 3.672362 2.378198 4.792651 4.237353 4.956041 2.692588 4.086925 0.000000 6.279874 1.425764 5.501393 3.815209 6.358716 4.250845 4.956727 5.578724 4.071877 4.951860 2.685397 6.749705 2.378219 4.792093 3.678589 7.253419 0.000000 2.557133 5.677369 6.719737 7.000973 2.857014 6.180363 1.098282 2.186600 2.155560 2.681634 3.336870 2.701108 4.504828 4.043515 4.785505 3.919579 5.869153 0.000000 3.830847 4.828506 6.938472 6.661384 2.549277 6.118649 1.099822 2.174034 2.116498 3.332234 2.583327 3.467912 3.951512 4.477059 4.722229 5.242754 4.643466 1.735200 0.000000 4.030973 5.060113 6.904725 6.700554 2.076289 6.148421 2.177768 1.096432 2.678773 3.586990 3.090034 2.147212 4.208995 4.586206 4.843363 5.298644 4.983818 3.081338 2.647097 0.000000 4.509147 2.668988 5.707141 4.841025 4.122326 4.632262 2.629417 3.346086 2.113683 3.373517 1.084228 4.618922 2.189085 3.872499 3.420849 5.740738 2.366273 3.588470 2.318842 2.995907 0.000000 4.183822 7.262094 8.077321 8.454338 2.628809 7.648804 3.501562 2.175109 4.260076 4.529542 5.198620 1.096291 6.200975 5.651844 6.396187 5.133962 7.409897 3.712466 4.294782 2.518225 5.359160 0.000000 3.041418 7.166656 7.646669 8.244050 2.765423 7.309106 2.776493 2.186526 3.665951 3.736662 4.904243 1.095532 5.946766 5.027479 5.998017 4.034948 7.439383 2.472919 3.671625 3.073612 5.210522 1.770889 0.000000 2.631242 6.122375 6.395238 6.983058 3.385701 6.069676 2.878403 2.176583 3.079380 2.966671 4.147040 1.093811 4.930275 3.988890 4.864624 3.521249 6.561086 3.083179 3.917293 2.460542 4.632431 1.756714 1.776481 0.000000 2.645943 4.530918 2.357775 3.863844 6.833486 2.616701 4.678922 5.423654 3.396771 2.171432 3.873220 5.291447 3.385338 1.083861 2.132431 2.345677 5.754961 4.774841 5.440107 5.462726 4.956265 6.192097 5.501305 4.452126 0.000000 5.309591 6.351131 8.715845 8.352931 1.019356 7.877459 2.631289 2.048002 3.900009 5.046378 4.274327 3.325321 5.640954 6.246234 6.495608 6.706544 5.881452 3.184850 2.296998 2.377230 3.734385 3.581185 3.692330 4.180042 7.176963 0.000000 4.765781 7.242692 8.932269 8.958922 1.019568 8.279139 2.643193 2.048692 4.116552 4.933253 4.942980 2.658474 6.291474 6.283799 6.863605 6.068498 7.025559 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13219 0.85947 0.93601 0.89070 1.19320 0.97508 1.30987 0.36393 0.11070 0.46487 1.13227 0.85934 0.94784 0.88468 1.20046 0.96990 1.28742 0.34603 0.10505 0.45216 1.13264 0.85893 0.98127 0.91641 1.32924 0.93394 1.06909 0.42887 0.19837 0.37658 1.13268 0.85885 0.98799 0.91776 1.16153 1.11462 1.04250 0.32345 0.27416 0.36271 1.15943 0.83094 0.84976 0.77991 1.00187 0.94005 1.11477 0.27061 0.14236 0.40710 1.15951 0.83052 0.89578 0.58365 1.01781 0.96609 0.99168 0.17736 0.05782 0.30454 1.17424 0.81402 0.72370 0.68751 0.87084 0.93400 0.88966 0.13193 0.23400 0.15036 1.17437 0.81413 0.73782 0.52973 0.82905 0.87831 0.88255 0.06878 0.14835 0.07368 1.17432 0.81375 0.75580 0.38975 0.92525 0.92037 0.77086 -0.12299 -0.26652 0.18650 1.17429 0.81380 0.76894 0.29176 0.87823 0.87410 0.84664 0.04943 -0.09967 0.19802 1.17423 0.81393 0.74395 0.55615 0.91048 0.94767 0.82012 0.13944 0.17152 0.28749 1.17422 0.81429 0.72790 0.67647 0.92345 0.88190 0.92053 0.22518 0.13915 0.21179 1.17433 0.81381 0.77589 0.26787 0.89114 0.86395 0.82895 0.08542 -0.09714 0.17507 1.17424 0.81393 0.74612 0.56630 0.91506 0.96150 0.79171 0.17969 0.15194 0.25907 1.17418 0.81382 0.75663 0.34930 0.81791 0.94185 0.89079 -0.04602 -0.16000 0.20684 1.17427 0.81428 0.74818 0.68834 0.96065 0.73484 0.97446 0.21359 0.07856 0.18418 1.17427 0.81427 0.74913 0.68186 0.96052 0.74200 0.96968 0.21453 0.08534 0.17336 0.51340 0.24481 0.51829 0.27638 0.52308 0.23582 0.51759 0.20922 0.51195 0.24639 0.51412 0.28207 0.51508 0.25793 0.50982 0.18055 0.51358 0.23732 0.51050 0.23659 0.51564 0.25113 0.51573 0.25314 0.51591 0.23078 0.51657 0.25969 0.51472 0.22158 0.51658 0.25974 5.1300 -1.4506 2.3111 5.8105 -132.7554 -80.2699 -100.8785 8.7700 3.9185 -3.0762 -28.1208 24.3647 3.7561 8.7700 3.9185 -3.0762 28.4828 -8.9835 -1.0655 -6.6715 -0.9761 55.1887 -17.3849 2.7308 13.8011 -16.9485 -4569.8743 -1573.8954 -272.2344 164.2025 165.9708 124.7354 6.5283 15.9469 6.3231 -1015.1506 -697.6189 -363.3852 -61.3647 23.2509 0.8244 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 0 224.12869999999987 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649464 0.000000 4.987444 4.229154 0.000000 6.096847 2.634778 2.277427 0.000000 4.793607 6.886856 8.711912 8.756932 0.000000 4.928156 2.932535 1.303137 1.289217 8.050300 0.000000 2.836248 5.006440 6.477519 6.627502 2.542706 5.836187 0.000000 3.735948 5.600294 7.276560 7.333547 1.473571 6.611059 1.582129 0.000000 2.402404 3.767573 5.001135 5.138278 3.888175 4.323377 1.513229 2.591763 0.000000 1.404271 4.246710 4.095848 4.838526 4.857958 3.761206 2.569078 3.560601 1.429894 0.000000 3.688496 2.470463 4.805888 4.324410 4.598158 3.823496 2.537022 3.312012 1.409427 2.433559 0.000000 3.448152 6.124644 7.036659 7.422456 2.454906 6.577136 2.587260 1.540175 3.128889 3.542022 4.010290 0.000000 4.260597 1.388882 3.703766 2.911921 5.954126 2.561472 3.865317 4.596670 2.489175 2.858111 1.421134 5.025784 0.000000 2.475898 3.731507 2.693379 3.635946 6.133711 2.452774 3.852491 4.753010 2.457914 1.403268 2.800379 4.628078 2.470137 0.000000 3.761528 2.435572 2.372639 2.394747 6.604145 1.475158 4.363960 5.182556 2.851184 2.452213 2.436349 5.269568 1.430203 1.417144 0.000000 1.466921 6.499561 4.775320 6.369533 6.139440 5.100230 4.302656 5.115466 3.742090 2.451609 4.884819 4.566397 5.146048 2.858726 4.275846 0.000000 6.476097 1.470037 5.697495 4.015407 6.694939 4.402399 5.172055 5.598807 4.267039 5.123627 2.858301 6.386321 2.451858 4.921750 3.770701 7.521892 0.000000 2.388612 5.873492 6.758188 7.226322 2.806039 6.301093 1.104012 2.192216 2.158868 2.677536 3.426674 2.808619 4.635036 4.069405 4.870589 3.775093 6.167567 0.000000 3.755606 5.075581 7.070066 6.968607 2.713320 6.310751 1.108113 2.183225 2.153130 3.378430 2.729905 3.514587 4.117584 4.548733 4.850774 5.203178 4.991327 1.790375 0.000000 4.436457 5.020299 7.236326 6.973194 2.092228 6.421320 2.184975 1.109271 2.784466 3.932432 3.007043 2.164585 4.229414 4.914409 5.042986 5.810664 4.835761 3.086316 2.510577 0.000000 4.548354 2.721906 5.800031 5.024829 4.340938 4.726619 2.704288 3.258314 2.148055 3.417510 1.094421 4.266938 2.176483 3.894597 3.432472 5.843969 2.501634 3.738591 2.534396 2.714959 0.000000 4.509468 6.761320 7.830894 8.117197 2.674586 7.349867 3.542662 2.177406 4.119127 4.580577 4.817279 1.103295 5.788890 5.567646 6.104499 5.533937 6.905900 3.820308 4.341548 2.496947 4.938718 0.000000 3.121883 6.877084 7.315847 7.983567 2.746098 7.015277 2.852850 2.190396 3.523001 3.653545 4.655892 1.106890 5.666812 4.836552 5.721891 4.094988 7.241618 2.624991 3.823236 3.092747 5.017366 1.795094 0.000000 3.075474 5.453183 6.054514 6.498838 3.423046 5.635896 2.828083 2.194948 2.789801 2.945341 3.568051 1.103133 4.336595 3.804955 4.417896 4.071168 5.909775 3.149718 3.841534 2.518432 4.036876 1.795991 1.782841 0.000000 2.786959 4.573213 2.248094 3.859042 6.985636 2.571791 4.761251 5.633077 3.466518 2.196489 3.891204 5.305690 3.432830 1.092060 2.138909 2.571552 5.866967 4.805120 5.512216 5.877847 4.985528 6.222886 5.367795 4.438825 0.000000 5.378791 6.951913 9.147307 9.015270 1.025386 8.394060 2.807926 2.120911 4.193035 5.327051 4.727955 3.389924 6.131251 6.585288 6.933532 6.781686 6.583775 3.165955 2.551287 2.448815 4.274048 3.629728 3.713801 4.266974 7.502835 0.000000 4.707761 7.623930 9.053000 9.325734 1.025777 8.513239 2.905989 2.108405 4.311254 5.063739 5.242471 2.650999 6.581654 6.411491 7.070243 5.945277 7.548982 2.765200 3.189707 2.979418 5.124542 2.907013 2.513142 3.696164 7.160875 1.701163 0.000000 2.133279 6.470065 4.395824 6.098117 6.904156 4.833603 4.822585 5.857903 4.096599 2.767209 5.093004 5.496374 5.176306 2.839205 4.183157 1.106949 7.573841 4.327487 5.582932 6.491500 6.089163 6.506805 5.092160 4.968898 2.361841 7.442901 6.751681 0.000000 2.133328 6.489100 4.390638 6.110062 6.530814 4.840009 4.825622 5.403615 4.113680 2.776149 5.112918 4.613579 5.193123 2.845420 4.193330 1.106868 7.595726 4.460644 5.809814 5.990976 6.115468 5.464459 4.244675 3.930483 2.360213 7.259175 6.399253 1.808572 0.000000 2.050371 7.505310 5.845216 7.468545 6.221160 6.199905 4.690249 5.407186 4.452526 3.328993 5.717379 4.782713 6.132424 3.931752 5.345919 1.099682 8.452046 3.949330 5.582152 6.245679 6.598311 5.695852 4.077114 4.488829 3.664558 6.897173 5.847660 1.805861 1.805592 0.000000 6.447156 2.137527 6.165483 4.643954 6.068594 4.907920 4.898892 5.019671 4.175954 5.160461 2.846522 5.783142 2.779317 5.135758 4.128358 7.575916 1.106712 5.962846 4.774460 4.124032 2.308652 6.164226 6.730301 5.370390 6.124499 5.992223 6.980521 7.786450 7.596441 8.451188 0.000000 7.483113 2.041335 6.104237 4.129684 7.736093 4.805876 6.270960 6.658384 5.335452 6.106197 3.926796 7.405689 3.313997 5.749982 4.476882 8.455996 1.098999 7.263434 6.071876 5.847507 3.595861 7.870951 8.286913 6.888291 6.614327 7.601581 8.612563 8.453739 8.474076 9.422266 1.805133 0.000000 6.455657 2.137177 6.168932 4.638911 6.498590 4.908970 4.924209 5.535691 4.186080 5.169262 2.856185 6.530527 2.786113 5.141378 4.133528 7.577456 1.106732 5.884382 4.531109 4.860287 2.309041 7.126902 7.310990 6.190221 6.127442 6.247866 7.329634 7.572616 7.809184 8.451978 1.814306 1.804863 0.000000 0.6206967 0.3039049 0.2185406 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= 197 197 197 197 197 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 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= 9045 NPrTT= 46158 LenC2= 8155 LenP2D= 26602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.58D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.547165897610 -837.600540630807 -0.053374733197 -834.927896906702 2.672643724105 -837.689185888552 -2.761288981850 -837.808165706637 -0.118979818085 -837.817134536903 -0.008968830266 -837.786991798909 0.030142737994 -837.967620630922 -0.180628832013 -837.971478936885 -0.003858305963 -837.974202179555 -0.002723242670 -837.974324682003 -0.000122502448 -837.974359614109 -0.000034932107 -837.974368656589 -0.000009042480 -837.974380693958 -0.000012037369 -837.974383677442 -0.000002983484 -837.974229467767 0.000154209675 -837.974229483533 -0.000000015766 -837.974229525505 -0.000000041972 -837.974229581726 -0.000000056221 -837.974229902008 -0.000000320282 -837.974229908416 -0.000000006409 -837.974229908567 -0.000000000150 -837.974229908603 -0.000000000036 -837.974229908590 0.000000000013 -837.974229909 24 8.355509094112e+02 -4.489216785892e+03 1.550583452701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01828499e+00 -5.70725344e-01 9.09260210e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033950614 -0.001582285 0.008015419 -0.023873256 -0.000581594 -0.004020693 -0.010146249 0.059414059 -0.004846381 -0.037320264 -0.034485387 -0.004914906 0.008115661 -0.007667238 -0.001502733 0.009444042 -0.007762647 0.002111163 -0.014791109 0.001350243 0.009384070 0.009991783 0.005784077 -0.002357740 0.035747471 -0.012058355 0.011196131 -0.033327319 0.015289581 -0.007979776 0.009498336 0.010833109 0.000014857 -0.002104514 0.001481160 -0.008755636 0.003443731 -0.026807327 0.000980867 -0.005733455 0.003989138 -0.001679167 0.011031017 0.002623275 0.001955353 0.009245339 0.020485979 0.000888742 -0.006309879 -0.022093827 -0.000082098 0.004276384 0.006852537 -0.001811229 0.000686447 -0.007701899 -0.000891041 -0.005173440 -0.003661453 -0.003009179 -0.001670328 -0.004173772 0.000717771 0.003870085 -0.004432035 -0.002857585 0.001561604 0.003533773 0.005459211 -0.005063303 0.005081465 0.001019307 -0.005023307 0.002047038 -0.000692420 -0.000565232 -0.013471772 0.000167777 0.010893569 0.007603732 0.003597008 -0.009000863 0.001162158 0.001852819 -0.007787788 0.000758248 -0.004958366 0.006379151 -0.000175614 0.001161032 0.008793504 -0.001572824 -0.002304491 -0.006480077 0.001082241 -0.001246023 0.007441645 -0.001143784 0.005387936 0.059414059 0.012375965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.003439849593 -838.003459340958 -0.000019491365 -838.003459046501 0.000000294458 -838.003459488213 -0.000000441712 -838.003459499995 -0.000000011783 -838.003459518387 -0.000000018391 -838.003459525656 -0.000000007270 -838.003459525692 -0.000000000035 -838.003459525709 -0.000000000017 -838.003459525732 -0.000000000023 -838.003459526 10 8.341514625012e+02 -4.434843650541e+03 1.524504056891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811508 -18.806289 -18.778459 -18.775230 -14.192004 -13.980696 -9.994846 -9.979460 -9.968868 -9.963855 -9.960615 -9.941646 -9.940516 -9.927153 -9.926191 -9.906586 -9.883910 -1.086381 -0.990883 -0.981999 -0.928542 -0.815427 -0.806389 -0.748922 -0.705634 -0.688548 -0.669452 -0.655134 -0.638431 -0.596522 -0.566800 -0.537100 -0.526529 -0.490744 -0.481990 -0.470556 -0.455263 -0.450714 -0.443222 -0.427961 -0.424937 -0.419535 -0.418415 -0.412819 -0.402945 -0.391458 -0.380217 -0.375167 -0.358354 -0.349565 -0.342843 -0.327667 -0.320290 -0.310759 -0.305615 -0.299686 -0.291343 -0.264308 -0.247982 -0.243667 -0.235210 -0.211980 -0.198963 -0.183792 -0.118943 -0.046939 -0.031382 0.021529 0.029315 0.058859 0.068990 0.075933 0.081075 0.086572 0.098178 0.110813 0.117748 0.119640 0.121499 0.133633 0.146789 0.156297 0.157968 0.158764 0.159788 0.164389 0.166454 0.167716 0.176412 0.179694 0.200795 0.201909 0.205874 0.210555 0.220912 0.223365 0.227526 0.247224 0.260546 0.267398 0.272761 0.276291 0.284704 0.289495 0.294980 0.300062 0.306035 0.325032 0.326871 0.330652 0.346239 0.360104 0.362023 0.372384 0.373828 0.388345 0.398095 0.405093 0.421642 0.428353 0.436338 0.453503 0.462690 0.473980 0.487057 0.487811 0.493051 0.519838 0.528630 0.543757 0.551489 0.571754 0.574650 0.594287 0.606022 0.623571 0.632697 0.645468 0.679036 0.685575 0.692317 0.737929 0.753881 0.756146 0.764522 0.804717 0.806398 0.826832 0.836784 0.852878 0.857855 0.880782 0.902039 0.929984 0.946153 0.972440 0.974210 0.989442 1.001109 1.031814 1.041520 1.048585 1.052769 1.062769 1.080688 1.095193 1.101976 1.108620 1.121058 1.140586 1.163818 1.187566 1.199443 1.208260 1.237731 1.287315 1.336126 1.372778 1.400848 1.420092 1.523849 1.596301 1.746097 1.803527 1.822816 22.270880 22.500988 22.504158 22.533385 22.550635 22.604942 22.641174 22.663283 22.680484 22.707362 22.782169 31.364962 31.470947 41.475101 41.537469 41.563119 41.585325 29.115750 29.116298 29.116642 29.117047 22.047200 22.049276 15.955916 15.955125 15.953887 15.958004 15.958184 15.961463 15.954316 15.952913 15.952452 15.955845 15.956430 2.483166 2.543824 2.532245 2.815681 1.685381 1.689791 1.745365 1.771173 1.677852 1.624030 1.728779 1.585138 1.786253 1.491231 1.769632 1.511589 1.850851 1.802242 1.558669 1.313884 1.600719 1.932085 1.244617 1.182479 1.520748 1.962179 1.349054 1.330202 1.232843 1.356796 1.504137 1.208091 1.268681 1.428779 1.275051 1.421634 1.333291 1.565468 2.137193 1.764339 1.942920 1.616095 2.181183 2.407627 2.635209 1.915555 1.715229 2.415872 1.725756 1.953633 2.052179 1.965658 1.237853 2.309613 1.391126 1.168508 1.961224 1.444350 1.106602 1.109460 1.391970 1.931712 1.660637 1.646416 1.224055 1.484179 1.283508 1.412574 2.057306 1.700768 1.761870 1.570909 1.320708 1.823473 1.664094 1.590105 1.623352 1.676689 1.634909 1.325114 1.981467 1.654609 1.883481 1.409061 1.703687 1.445905 1.711012 1.583240 1.623968 1.509748 1.604130 1.862597 1.785451 1.710000 1.893801 2.043597 2.132193 1.785100 2.169753 2.511141 2.190918 2.303943 1.765667 1.980159 2.214514 2.013040 1.943677 1.807560 2.018002 2.012226 1.959668 1.849039 2.506347 2.600184 2.586196 2.249097 2.233916 2.517592 2.478688 2.119879 2.211923 2.339959 2.327999 2.617460 2.259850 2.424801 2.453357 2.317924 2.639439 2.544674 2.721015 2.694693 2.771487 2.797149 2.826638 2.898164 2.638388 3.013095 2.667723 2.923946 2.892150 2.895316 2.684306 2.538950 2.575020 2.681950 2.686497 2.726509 2.801424 2.931845 2.838824 2.753652 2.757435 2.863263 3.049409 2.842102 2.886035 3.031257 2.871854 3.127984 3.071957 3.547883 3.328322 3.218108 4.890822 5.332400 5.399703 5.449854 57.410243 57.392288 57.391188 57.415345 57.410300 57.411034 57.379813 57.395106 57.393232 57.400194 57.386478 80.066114 80.072987 105.850869 105.842534 105.839689 105.838450 8.341514625012D+02 PT2281.300S Fri Aug 4 12:30:38 2017 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.236012 -0.185160 -0.225344 -0.176256 -0.496803 0.015240 -0.610260 -0.136754 0.452902 0.204479 -0.564991 -0.694879 0.220706 -0.559564 0.254701 -0.571349 -0.564955 0.241781 0.205325 0.241103 0.273198 0.241666 0.203814 0.226993 0.309636 0.249097 0.252912 0.233229 0.231122 0.253314 0.223740 0.263699 0.223671 0.00000 -13.98070 -9.99485 -9.97946 -9.96887 -9.96386 -9.96062 -9.94165 -9.94052 -9.92715 -9.92619 -9.90659 -9.88391 -1.08638 -0.99088 -0.98200 -0.92854 -0.81543 -0.80639 -0.74892 -0.70563 -0.68855 -0.66945 -0.65513 -0.63843 -0.59652 -0.56680 -0.53710 -0.52653 -0.49074 -0.48199 -0.47056 -0.45526 -0.45071 -0.44322 -0.42796 -0.42494 -0.41953 -0.41842 -0.41282 -0.40294 -0.39146 -0.38022 -0.37517 -0.35835 -0.34957 -0.34284 -0.32767 -0.32029 -0.31076 -0.30562 -0.29969 -0.29134 -0.26431 -0.24798 -0.24367 -0.23521 -0.21198 -0.19896 -0.18379 -0.11894 -0.04694 -0.03138 0.02153 0.02932 0.05886 0.06899 0.07593 0.08108 0.08657 0.09818 0.11081 0.11775 0.11964 0.12150 0.13363 0.14679 0.15630 0.15797 0.15876 0.15979 0.16439 0.16645 0.16772 0.17641 0.17969 0.20080 0.20191 0.20587 0.21056 0.22091 0.22337 0.22753 0.24722 0.26055 0.26740 0.27276 0.27629 0.28470 0.28949 0.29498 0.30006 0.30604 0.32503 0.32687 0.33065 0.34624 0.36010 0.36202 0.37238 0.37383 0.38834 0.39810 0.40509 0.42164 0.42835 0.43634 0.45350 0.46269 0.47398 0.48706 0.48781 0.49305 0.51984 0.52863 0.54376 0.55149 0.57175 0.57465 0.59429 0.60602 0.62357 0.63270 0.64547 0.67904 0.68558 0.69232 0.73793 0.75388 0.75615 0.76452 0.80472 0.80640 0.82683 0.83678 0.85288 0.85786 0.88078 0.90204 0.92998 0.94615 0.97244 0.97421 0.98944 1.00111 1.03181 1.04152 1.04859 1.05277 1.06277 1.08069 1.09519 1.10198 1.10862 1.12106 1.14059 1.16382 1.18757 1.19944 1.20826 1.23773 1.28732 1.33613 1.37278 1.40085 1.42009 1.52385 1.59630 1.74610 1.80353 1.82282 22.27088 22.50099 22.50416 22.53339 22.55064 22.60494 22.64117 22.66328 22.68048 22.70736 22.78217 31.36496 31.47095 41.47510 41.53747 41.56312 41.58532 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 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-0.09600 0.20477 1.17428 0.81398 0.74152 0.57757 0.89254 0.93943 0.81699 0.11415 0.17390 0.28140 1.17424 0.81431 0.72606 0.68889 0.92680 0.88859 0.89586 0.23720 0.15949 0.18203 1.17441 0.81388 0.77216 0.31459 0.88039 0.84007 0.81953 0.09741 -0.10424 0.18197 1.17427 0.81397 0.74451 0.58093 0.90247 0.95380 0.79351 0.16194 0.15025 0.25649 1.17431 0.81389 0.75340 0.42461 0.79186 0.92257 0.87456 -0.05475 -0.18060 0.21242 1.17435 0.81430 0.74858 0.69348 0.96063 0.70518 0.96899 0.21018 0.07078 0.19129 1.17435 0.81429 0.74959 0.69222 0.96219 0.70761 0.96522 0.21451 0.07747 0.18069 0.50933 0.25207 0.51261 0.28509 0.51907 0.26462 0.51490 0.23015 0.50928 0.25299 0.50925 0.28550 0.51106 0.26408 0.50380 0.19462 0.50393 0.23267 0.50119 0.23423 0.51097 0.25884 0.51118 0.25958 0.51283 0.24284 0.51141 0.26418 0.51148 0.22859 0.51143 0.26458 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270380 -0.209958 -0.240840 -0.186737 -0.546008 0.015263 -0.574738 -0.095352 0.445865 0.190914 -0.525760 -0.693466 0.209825 -0.532154 0.267749 -0.537751 -0.538124 0.238594 0.202302 0.216312 0.254956 0.237737 0.205250 0.224856 0.301585 0.263397 0.264574 0.230185 0.229237 0.244325 0.224412 0.259935 0.223995 0.00000 2.37598476e+00 -6.82247224e-01 9.18723694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0392 -1.7341 2.3352 6.7031 -125.9603 -79.7571 -102.2009 10.1526 1.9401 -1.6391 -23.3209 22.8824 0.4385 10.1526 1.9401 -1.6391 73.2147 -14.8448 -2.0181 -6.2536 -9.0478 54.9636 -14.8068 -0.9950 16.3535 -16.9751 -4363.5423 -1623.1941 -348.4794 185.5592 62.4404 179.2382 -17.0429 -55.2390 -40.4548 -1019.3015 -725.4830 -384.3080 -68.1554 8.9976 1.0569 0 -838.0034595 3.991E-9 3.714E-5 -17.3385229,17.0124854,0.3260375,7.54819,1.4424329,-1.2186507 C01 [X(C11H16N2O4)] 2.3759848 -0.6822472 0.9187237 @ -0.000074920 0.000021406 -0.000028681 0.000004869 -0.000085791 -0.000003980 -0.000010966 -0.000009756 -0.000000937 -0.000048246 -0.000035692 0.000019487 -0.000082376 0.000056830 0.000065739 0.000074002 0.000036332 -0.000011148 -0.000009364 -0.000005765 0.000055389 0.000151086 -0.000050763 0.000002983 0.000046548 0.000038049 -0.000012788 0.000010463 0.000029088 0.000048101 -0.000044523 0.000036425 -0.000006437 0.000019284 0.000003251 -0.000074487 0.000053666 0.000015497 0.000001426 -0.000043797 -0.000044133 0.000001425 0.000044037 0.000017769 0.000007662 0.000086122 -0.000069967 0.000011805 -0.000093165 0.000077258 -0.000017151 -0.000011954 -0.000015964 0.000001714 0.000001623 0.000000622 -0.000037339 -0.000039513 0.000008405 0.000001111 0.000005090 0.000019596 0.000000289 -0.000018236 0.000000389 0.000033109 -0.000024449 -0.000000733 0.000000680 -0.000001581 0.000009249 0.000018030 0.000019175 -0.000011241 -0.000004789 0.000007324 0.000029860 -0.000037224 -0.000013735 -0.000046283 -0.000033715 -0.000015143 0.000001382 -0.000003185 -0.000009120 0.000014851 0.000005779 -0.000021824 -0.000011875 -0.000007042 0.000010454 -0.000013032 0.000002552 0.000021912 0.000005077 0.000007484 0.000007254 -0.000020341 -0.000005861 224.12869999999987 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000105432 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19421.inp" -scrdir="/scratch/" chk=000105432-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 000105432 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000191 0.000048 0.038509 0.009580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.1847113952 202 472 202 64 64 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 0 224.12869999999987 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649464 0.000000 4.987444 4.229154 0.000000 6.096847 2.634778 2.277427 0.000000 4.793607 6.886855 8.711913 8.756931 0.000000 4.928157 2.932535 1.303137 1.289217 8.050301 0.000000 2.836247 5.006440 6.477520 6.627502 2.542706 5.836188 0.000000 3.735947 5.600294 7.276560 7.333546 1.473571 6.611059 1.582129 0.000000 2.402403 3.767572 5.001135 5.138277 3.888175 4.323377 1.513230 2.591763 0.000000 1.404271 4.246710 4.095848 4.838525 4.857958 3.761207 2.569078 3.560601 1.429893 0.000000 3.688496 2.470463 4.805889 4.324409 4.598158 3.823496 2.537022 3.312012 1.409427 2.433559 0.000000 3.448152 6.124644 7.036660 7.422456 2.454906 6.577136 2.587259 1.540175 3.128889 3.542022 4.010290 0.000000 4.260597 1.388881 3.703766 2.911921 5.954126 2.561472 3.865318 4.596670 2.489175 2.858111 1.421134 5.025784 0.000000 2.475898 3.731507 2.693380 3.635946 6.133711 2.452774 3.852491 4.753010 2.457914 1.403268 2.800379 4.628078 2.470137 0.000000 3.761528 2.435571 2.372640 2.394747 6.604145 1.475159 4.363960 5.182555 2.851184 2.452212 2.436349 5.269568 1.430203 1.417145 0.000000 1.466922 6.499560 4.775320 6.369532 6.139441 5.100229 4.302656 5.115465 3.742090 2.451609 4.884819 4.566398 5.146048 2.858725 4.275846 0.000000 6.476097 1.470037 5.697495 4.015406 6.694939 4.402399 5.172056 5.598807 4.267039 5.123627 2.858301 6.386321 2.451858 4.921750 3.770700 7.521891 0.000000 2.388612 5.873491 6.758189 7.226321 2.806039 6.301094 1.104012 2.192216 2.158868 2.677536 3.426674 2.808619 4.635036 4.069405 4.870589 3.775093 6.167567 0.000000 3.755605 5.075580 7.070066 6.968606 2.713321 6.310751 1.108113 2.183225 2.153129 3.378429 2.729905 3.514587 4.117584 4.548732 4.850773 5.203178 4.991327 1.790374 0.000000 4.436457 5.020298 7.236326 6.973194 2.092229 6.421320 2.184975 1.109272 2.784467 3.932431 3.007043 2.164585 4.229414 4.914409 5.042985 5.810664 4.835761 3.086316 2.510577 0.000000 4.548353 2.721906 5.800032 5.024828 4.340938 4.726619 2.704288 3.258313 2.148055 3.417510 1.094420 4.266937 2.176483 3.894597 3.432472 5.843969 2.501634 3.738591 2.534396 2.714958 0.000000 4.509468 6.761319 7.830894 8.117197 2.674586 7.349868 3.542661 2.177406 4.119128 4.580577 4.817279 1.103294 5.788890 5.567646 6.104499 5.533937 6.905900 3.820308 4.341548 2.496947 4.938718 0.000000 3.121882 6.877083 7.315847 7.983566 2.746099 7.015277 2.852850 2.190396 3.523002 3.653545 4.655892 1.106890 5.666812 4.836551 5.721890 4.094988 7.241619 2.624991 3.823236 3.092747 5.017366 1.795094 0.000000 3.075474 5.453183 6.054514 6.498838 3.423046 5.635897 2.828082 2.194948 2.789801 2.945340 3.568052 1.103134 4.336595 3.804955 4.417896 4.071167 5.909775 3.149718 3.841534 2.518432 4.036875 1.795991 1.782841 0.000000 2.786959 4.573213 2.248095 3.859042 6.985636 2.571792 4.761251 5.633077 3.466517 2.196489 3.891204 5.305690 3.432830 1.092059 2.138910 2.571552 5.866967 4.805120 5.512216 5.877847 4.985528 6.222886 5.367795 4.438825 0.000000 5.378791 6.951913 9.147308 9.015270 1.025385 8.394060 2.807925 2.120911 4.193035 5.327051 4.727955 3.389924 6.131251 6.585288 6.933532 6.781686 6.583775 3.165955 2.551287 2.448815 4.274048 3.629728 3.713802 4.266974 7.502835 0.000000 4.707761 7.623929 9.053001 9.325733 1.025777 8.513239 2.905988 2.108404 4.311254 5.063738 5.242471 2.650997 6.581654 6.411491 7.070242 5.945277 7.548982 2.765200 3.189707 2.979418 5.124542 2.907012 2.513143 3.696163 7.160875 1.701163 0.000000 2.133279 6.470064 4.395824 6.098117 6.904157 4.833603 4.822585 5.857903 4.096599 2.767209 5.093004 5.496374 5.176306 2.839205 4.183157 1.106949 7.573841 4.327487 5.582931 6.491501 6.089163 6.506805 5.092161 4.968898 2.361840 7.442901 6.751681 0.000000 2.133328 6.489100 4.390639 6.110062 6.530815 4.840010 4.825622 5.403615 4.113680 2.776150 5.112919 4.613580 5.193123 2.845420 4.193331 1.106868 7.595726 4.460645 5.809814 5.990977 6.115468 5.464459 4.244675 3.930483 2.360213 7.259176 6.399254 1.808573 0.000000 2.050372 7.505310 5.845216 7.468545 6.221161 6.199905 4.690249 5.407185 4.452526 3.328993 5.717380 4.782713 6.132424 3.931751 5.345919 1.099683 8.452046 3.949330 5.582152 6.245679 6.598310 5.695851 4.077114 4.488829 3.664557 6.897173 5.847660 1.805861 1.805592 0.000000 6.447155 2.137526 6.165484 4.643953 6.068594 4.907919 4.898893 5.019671 4.175954 5.160461 2.846522 5.783142 2.779317 5.135758 4.128357 7.575915 1.106712 5.962846 4.774460 4.124031 2.308652 6.164226 6.730301 5.370390 6.124499 5.992223 6.980520 7.786450 7.596441 8.451188 0.000000 7.483112 2.041335 6.104237 4.129683 7.736093 4.805876 6.270960 6.658384 5.335451 6.106196 3.926796 7.405689 3.313996 5.749982 4.476881 8.455995 1.098998 7.263433 6.071875 5.847506 3.595861 7.870951 8.286913 6.888291 6.614327 7.601580 8.612562 8.453738 8.474076 9.422266 1.805132 0.000000 6.455656 2.137177 6.168932 4.638910 6.498589 4.908970 4.924208 5.535691 4.186080 5.169261 2.856184 6.530526 2.786113 5.141378 4.133528 7.577455 1.106732 5.884381 4.531109 4.860287 2.309040 7.126902 7.310990 6.190221 6.127441 6.247865 7.329633 7.572616 7.809184 8.451977 1.814306 1.804862 0.000000 C11H16N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:12,16,17,7,11,14,8,9,15,10,13,5,6,3,4,1,2/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s2s11;s10;s6s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s14;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6206968 0.3039049 0.2185406 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= 9045 NPrTT= 46158 LenC2= 8155 LenP2D= 26602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.58D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.570988728856 -837.630148608545 -0.059159879689 -834.909673613623 2.720474994921 -837.663632583356 -2.753958969733 -837.044021286975 0.619611296381 -837.934351546397 -0.890330259422 -837.231038230484 0.703313315913 -837.885424867602 -0.654386637118 -837.992699285439 -0.107274417836 -838.001263033038 -0.008563747600 -838.003106916639 -0.001843883601 -838.003215253224 -0.000108336585 -838.003236396205 -0.000021142981 -838.003246674553 -0.000010278348 -838.003257533901 -0.000010859348 -838.003261098630 -0.000003564729 -838.003449908029 -0.000188809399 -838.003449983052 -0.000000075022 -838.003449855943 0.000000127108 -838.003449989815 -0.000000133872 -838.003450215723 -0.000000225908 -838.003450219990 -0.000000004267 -838.003450220191 -0.000000000201 -838.003450220207 -0.000000000016 -838.003450220230 -0.000000000024 -838.003450220 25 8.341514153217e+02 -4.434843407285e+03 1.524503830348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 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= 8.83D-15 1.00D-09 XBig12= 9.82D+02 2.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 6.31D+02 7.63D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 1.74D+00 1.60D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.02D-03 2.95D-03. 62 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.16D-07 3.30D-05. 9 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 1.44D-11 7.65D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 3.36D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.958 6.243 187.548 10.949 5.127 92.042 495.185 16.061 410.569 45.134 15.543 146.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2182.200S Fri Aug 4 12:40:15 2017 -18.81151 -18.80629 -18.77846 -18.77523 -14.19201 -13.98070 -9.99485 -9.97947 -9.96887 -9.96386 -9.96061 -9.94164 -9.94052 -9.92716 -9.92620 -9.90659 -9.88391 -1.08638 -0.99089 -0.98200 -0.92855 -0.81543 -0.80639 -0.74892 -0.70564 -0.68855 -0.66945 -0.65513 -0.63843 -0.59652 -0.56680 -0.53710 -0.52653 -0.49075 -0.48199 -0.47056 -0.45526 -0.45072 -0.44322 -0.42796 -0.42494 -0.41954 -0.41842 -0.41282 -0.40294 -0.39146 -0.38022 -0.37517 -0.35836 -0.34957 -0.34284 -0.32767 -0.32029 -0.31076 -0.30562 -0.29969 -0.29135 -0.26431 -0.24798 -0.24367 -0.23521 -0.21198 -0.19897 -0.18380 -0.11895 -0.04694 -0.03139 0.02152 0.02931 0.05886 0.06899 0.07592 0.08106 0.08657 0.09817 0.11081 0.11775 0.11964 0.12150 0.13362 0.14679 0.15629 0.15796 0.15876 0.15978 0.16439 0.16645 0.16771 0.17640 0.17969 0.20079 0.20190 0.20587 0.21055 0.22090 0.22335 0.22751 0.24722 0.26054 0.26739 0.27276 0.27627 0.28471 0.28949 0.29498 0.30006 0.30603 0.32501 0.32688 0.33063 0.34623 0.36010 0.36202 0.37237 0.37380 0.38834 0.39809 0.40510 0.42162 0.42834 0.43630 0.45350 0.46268 0.47398 0.48704 0.48779 0.49304 0.51985 0.52858 0.54374 0.55148 0.57175 0.57464 0.59428 0.60601 0.62355 0.63270 0.64546 0.67902 0.68558 0.69231 0.73792 0.75388 0.75615 0.76452 0.80472 0.80639 0.82682 0.83678 0.85287 0.85785 0.88079 0.90204 0.92999 0.94616 0.97244 0.97422 0.98945 1.00112 1.03182 1.04152 1.04858 1.05277 1.06276 1.08069 1.09520 1.10197 1.10864 1.12106 1.14059 1.16383 1.18758 1.19944 1.20825 1.23775 1.28732 1.33614 1.37279 1.40084 1.42009 1.52385 1.59631 1.74610 1.80351 1.82281 22.27087 22.50099 22.50416 22.53339 22.55063 22.60494 22.64118 22.66328 22.68048 22.70736 22.78216 31.36496 31.47094 41.47510 41.53746 41.56311 41.58532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270343 -0.209925 -0.240835 -0.186722 -0.546030 0.015256 -0.574616 -0.095343 0.445831 0.190759 -0.525679 -0.693446 0.209704 -0.532059 0.267712 -0.537696 -0.538077 0.238577 0.202267 0.216304 0.254951 0.237736 0.205243 0.224850 0.301578 0.263398 0.264572 0.230171 0.229228 0.244319 0.224405 0.259928 0.223985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.270343 -0.209925 -0.240835 -0.186722 -0.018061 0.015256 -0.133772 0.120961 0.445831 0.190759 -0.270729 -0.025616 0.209704 -0.230481 0.267712 0.166022 0.170241 0.00000 -2.41443350e+00 -6.23566168e-01 -8.58312113e-01 2.41957556e+02 6.24343359e+00 1.87548174e+02 1.09486669e+01 5.12658122e+00 9.20415893e+01 -9.9965 -5.4845 0.0004 0.0005 0.0007 6.2704 20.7717 36.9020 42.7253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7371 36.4593 42.6338 55.7692 73.4607 110.3049 132.6517 165.5588 173.3651 191.7305 211.1934 228.5730 249.3826 258.2386 261.0516 274.6896 283.4837 314.0313 377.0307 380.6414 387.8240 417.9625 438.5926 457.8167 468.9940 504.2545 582.7072 611.8602 627.9883 635.8193 693.7774 713.9031 727.8668 745.3069 817.8042 823.8154 866.3314 886.6482 903.2382 935.6361 939.9067 987.2496 994.8794 1041.7123 1077.4858 1106.7607 1114.3518 1123.2596 1144.2584 1153.4329 1162.2694 1180.5292 1191.9463 1196.4233 1237.0714 1256.3339 1280.9698 1287.0939 1317.7243 1340.6980 1364.9992 1381.1291 1390.5385 1415.5286 1438.5844 1441.3964 1458.7212 1465.3066 1467.0408 1470.8322 1471.2390 1473.6004 1476.3974 1495.6989 1570.1462 1616.5932 1636.9567 2965.5704 2966.2666 2974.5262 2985.2290 2986.2216 3056.1817 3059.8923 3068.0279 3081.1561 3102.1567 3128.5390 3135.7680 3153.7773 3185.9255 3443.7733 3572.8118 11.2984 3.2898 5.0786 3.3441 3.3843 4.0565 4.2195 4.2250 3.0426 3.2654 1.8235 1.6313 1.3639 1.3088 1.2892 1.8286 3.3773 3.2634 5.1191 3.4520 4.0750 4.3198 2.3805 2.8313 5.6539 4.5488 1.6576 4.5948 4.4596 5.6558 6.7660 7.7616 3.8811 7.2083 3.3269 3.0507 1.8644 1.4895 1.4410 1.9478 6.1537 2.8021 1.9430 4.5472 1.8089 1.2565 1.2628 2.1299 2.1852 1.4247 1.5333 1.9080 3.9107 3.5540 1.3795 1.6387 2.6709 1.5687 1.2403 7.3196 1.4396 7.7374 1.2697 2.8343 1.1906 1.5482 1.1242 1.1422 1.0500 1.0561 1.0498 1.0757 1.0547 2.2685 8.9606 6.8429 1.1012 1.0326 1.0328 1.0837 1.0461 1.0547 1.1042 1.1045 1.0992 1.0972 1.1006 1.1002 1.0996 1.0898 1.0899 1.0444 1.0977 0.0029 0.0026 0.0054 0.0061 0.0108 0.0291 0.0437 0.0682 0.0539 0.0707 0.0479 0.0502 0.0500 0.0514 0.0518 0.0813 0.1599 0.1896 0.4287 0.2947 0.3611 0.4446 0.2698 0.3496 0.7327 0.6815 0.3316 1.0135 1.0362 1.3471 1.9188 2.3307 1.2115 2.3591 1.3109 1.2199 0.8244 0.6899 0.6927 1.0047 3.2030 1.6091 1.1331 2.9073 1.2373 0.9068 0.9239 1.5834 1.6857 1.1167 1.2204 1.5667 3.2735 2.9973 1.2439 1.5239 2.5822 1.5311 1.2689 7.7517 1.5804 8.6959 1.4465 3.3460 1.4518 1.8952 1.4094 1.4450 1.3314 1.3461 1.3388 1.3762 1.3545 2.9901 13.0157 10.5364 1.7386 5.3504 5.3540 5.6495 5.4929 5.5413 6.0766 6.0931 6.0961 6.1371 6.2401 6.3444 6.3706 6.3866 6.5181 7.2979 8.2556 0.3778 1.4841 1.7457 0.5600 4.2663 0.3848 2.7337 5.6633 7.6933 1.8297 0.9639 0.7688 11.0492 3.8732 33.4908 1.2523 6.2531 0.4250 4.3194 5.8965 7.7962 3.2216 7.3233 9.6646 0.3808 6.2120 342.9891 74.0498 1.0104 18.9342 45.2779 13.1392 1.2354 11.4876 9.4052 15.2369 12.4843 10.0626 30.3673 22.5256 12.0715 75.8868 48.7459 18.2688 42.8579 0.0749 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