Gaussian 09 GINC-KIMIK2064 CBGUSER 000228754 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20836.inp" -scrdir="/scratch/" chk=000228754.chk nprocshared=4 mem=3GB #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 000228754 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 6 11 5 13 11 5 6 14 15 10 16 17 18 8 9 19 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 1.4594 1.3776 1.4535 1.4366 1.2085 1.5347 1.5249 1.1098 1.1097 1.5256 1.1122 1.1076 1.1026 1.5325 1.534 1.108 1.1104 1.5028 1.1122 1.112 1.5266 1.1079 1.108 1.0954 1.0981 1.0948 1.0962 1.0965 1.096 1.0973 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 5 5 5 5 6 6 14 2 2 2 4 4 10 1 1 1 4 4 17 8 8 8 9 9 19 7 7 7 11 11 21 7 7 7 12 12 23 5 5 5 25 25 26 1 1 3 9 9 9 28 28 29 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 6 14 15 14 15 15 4 10 16 10 16 16 4 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 3 8 8 28 29 30 29 30 30 31 32 33 32 33 33 118.4974 114.9402 111.0493 109.8201 110.0441 109.5024 110.0518 106.2576 102.7489 110.3111 108.5985 112.105 111.6027 111.1191 109.7081 101.46 108.684 112.3087 112.8484 111.1751 111.2791 109.925 109.6774 110.0787 110.235 105.4862 110.975 110.6917 110.9502 108.4364 110.3098 105.3042 111.3951 110.021 109.992 109.7213 109.6698 105.8933 111.7811 110.8283 111.7623 107.6743 107.4951 107.0692 121.9317 108.2466 129.8143 111.7184 111.6635 111.1722 107.3124 107.3742 107.3603 102.6311 110.8581 110.5876 110.7347 110.4866 111.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 13 13 13 5 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 2 2 2 4 4 4 16 16 16 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 21 21 22 22 7 7 7 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 11 11 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 17 18 3 8 4 10 16 31 32 33 2 10 16 2 10 16 2 10 16 1 17 18 1 17 18 1 17 18 25 26 27 25 26 27 25 26 27 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 75.5045 -165.5461 -48.3121 -0.6664 178.4373 167.0607 -73.2602 48.7397 -176.3235 -58.0518 65.8164 -63.2921 178.282 52.8943 57.9697 -60.4563 174.1561 174.6023 56.1763 -69.2113 175.1232 63.0929 -63.532 53.6751 -58.3552 175.02 -62.7757 -174.806 58.5692 -167.4741 -47.3534 71.9886 -53.6262 66.4946 -174.1634 72.0264 -167.8528 -48.5108 175.4913 55.0373 -61.4964 -62.296 177.25 60.7163 53.2509 -67.2031 176.2632 179.5461 57.6422 -58.6351 57.4223 -64.4816 179.2411 -58.5366 179.5595 63.2822 147.1959 -33.7944 -91.0223 87.9874 23.8152 -157.1752 -60.3719 59.8188 179.6961 61.7054 -178.1039 -58.2266 177.6228 -62.1865 57.6907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 7021 NPrTT= 34786 LenC2= 6105 LenP2D= 19738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00183 0.00299 0.00318 0.00336 0.00415 0.00436 0.00791 0.00971 0.01126 0.02186 0.03524 0.03527 0.03583 0.03740 0.04414 0.04459 0.04792 0.04829 0.04923 0.04973 0.05248 0.05405 0.05476 0.05497 0.05566 0.05657 0.05823 0.07552 0.08242 0.08277 0.08339 0.09517 0.09923 0.10532 0.11650 0.12092 0.12153 0.12206 0.13164 0.13783 0.15697 0.15834 0.16000 0.16001 0.16006 0.16019 0.16044 0.16080 0.16375 0.17374 0.19686 0.21660 0.21908 0.22093 0.22396 0.23092 0.24899 0.25261 0.25642 0.28440 0.29066 0.29400 0.29796 0.29887 0.30432 0.30841 0.32245 0.32367 0.32377 0.32398 0.32561 0.32710 0.32813 0.32818 0.32888 0.32953 0.33124 0.33652 0.33931 0.33998 0.34086 0.34126 0.34155 0.34274 0.34399 0.34447 0.34751 0.37386 0.38451 0.40880 0.52021 0.90383 RFO step: Lambda=-2.12460782D-08. 1 2 3 0.00191174 0.00000185 0.00000000 0.00000129 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.82546 2.64332 2.79791 2.76092 2.36998 2.90844 2.90043 2.08999 2.08857 2.91098 2.10980 2.07708 2.08953 2.91763 2.91917 2.09424 2.09072 2.87227 2.09775 2.08718 2.91742 2.09624 2.09663 2.08920 2.08773 2.08740 2.09063 2.09045 2.08896 2.08222 2.10089 2.09605 2.03406 1.99240 1.94997 1.89777 1.90123 1.91070 1.91248 1.89069 1.83940 1.95633 1.89111 1.95564 1.91062 1.90863 1.93175 1.82459 1.89597 1.93913 1.93677 1.93226 1.95921 1.91076 1.90386 1.91119 1.92091 1.85497 1.97271 1.90989 1.95088 1.87155 1.89957 1.85382 1.96485 1.91154 1.90647 1.91149 1.91086 1.85541 1.92461 1.92400 1.95202 1.89251 1.87746 1.89154 2.14954 1.93003 2.20341 1.93730 1.93646 1.94543 1.87797 1.88172 1.88226 1.84968 1.94558 1.96084 1.90688 1.90069 1.89880 1.47386 -2.72011 -0.65663 -0.01418 3.10670 2.92185 -1.22966 0.87807 -3.00540 -0.93250 1.20400 -1.05597 3.09509 0.97454 1.05479 -1.07733 3.08530 3.11191 0.97979 -1.14077 3.09935 1.08034 -1.07744 0.99612 -1.02288 3.10252 -1.07507 -3.09407 1.03133 -3.11464 -1.02553 1.08019 -1.05072 1.03840 -3.13907 1.07098 -3.12309 -1.01737 3.04231 0.95799 -1.09057 -1.11459 3.08428 1.03571 0.90851 -1.17581 3.05881 3.12812 0.99709 -1.02844 1.00208 -1.12895 3.12870 -1.03098 3.12119 1.09565 2.66673 -0.49637 -1.51018 1.60991 0.48828 -2.67482 -1.04912 1.03810 3.13614 1.08194 -3.11403 -1.01599 3.10994 -1.08603 1.01201 0.00004 -0.00005 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00001 0.00001 -0.00004 0.00007 0.00004 -0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00018 0.00004 0.00011 0.00010 -0.00003 0.00002 -0.00013 -0.00007 -0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00011 -0.00018 0.00000 -0.00001 0.00012 -0.00001 0.00007 0.00002 -0.00006 0.00007 0.00000 0.00002 -0.00005 0.00016 0.00014 -0.00009 0.00009 -0.00008 -0.00023 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 0.00014 -0.00005 -0.00005 0.00003 0.00002 -0.00009 0.00007 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00041 0.00047 0.00054 -0.00016 -0.00013 0.00073 0.00072 0.00079 -0.00080 -0.00084 -0.00077 0.00069 0.00072 0.00059 0.00084 0.00088 0.00074 0.00080 0.00083 0.00069 0.00033 0.00036 0.00019 0.00013 0.00015 -0.00001 0.00028 0.00031 0.00014 0.00105 0.00094 0.00102 0.00102 0.00091 0.00099 0.00108 0.00097 0.00106 0.00010 -0.00021 0.00005 0.00007 -0.00024 0.00002 0.00002 -0.00029 -0.00003 -0.00040 -0.00039 -0.00038 -0.00034 -0.00033 -0.00032 -0.00028 -0.00028 -0.00027 0.00189 0.00192 0.00222 0.00225 0.00195 0.00198 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00002 -0.00004 0.00000 0.00001 -0.00005 -0.00005 0.00002 -0.00001 -0.00004 0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00009 -0.00003 0.00000 -0.00005 -0.00005 0.00004 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00006 0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00018 -0.00019 -0.00019 -0.00017 -0.00015 0.00033 0.00029 0.00031 0.00035 0.00036 0.00034 -0.00010 -0.00010 -0.00001 -0.00006 -0.00006 0.00003 -0.00004 -0.00004 0.00004 0.00027 0.00025 0.00030 0.00022 0.00021 0.00025 0.00024 0.00022 0.00027 0.00027 0.00030 0.00029 0.00024 0.00027 0.00026 0.00018 0.00021 0.00020 0.00013 0.00013 0.00009 0.00015 0.00015 0.00011 0.00015 0.00015 0.00011 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00046 0.00049 0.00052 0.00054 0.00047 0.00050 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 0.00011 -0.00014 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00008 -0.00001 -0.00005 -0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00019 0.00002 0.00012 0.00013 -0.00003 0.00003 -0.00017 -0.00007 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00006 -0.00023 0.00004 0.00004 0.00012 -0.00001 0.00004 0.00000 -0.00004 0.00009 0.00002 0.00000 -0.00007 0.00016 0.00020 -0.00008 0.00005 -0.00012 -0.00024 0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00010 -0.00004 -0.00004 0.00002 0.00008 -0.00011 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00022 0.00027 0.00036 -0.00033 -0.00028 0.00106 0.00102 0.00110 -0.00045 -0.00047 -0.00043 0.00059 0.00063 0.00058 0.00078 0.00082 0.00077 0.00075 0.00079 0.00074 0.00060 0.00061 0.00049 0.00035 0.00036 0.00024 0.00052 0.00054 0.00041 0.00132 0.00124 0.00131 0.00126 0.00118 0.00125 0.00126 0.00118 0.00126 0.00023 -0.00008 0.00014 0.00022 -0.00008 0.00014 0.00017 -0.00014 0.00008 -0.00041 -0.00040 -0.00038 -0.00037 -0.00036 -0.00035 -0.00030 -0.00028 -0.00027 0.00235 0.00241 0.00274 0.00279 0.00242 0.00248 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00011 -0.00009 -0.00010 2.82558 2.64318 2.79788 2.76094 2.36995 2.90846 2.90042 2.08998 2.08860 2.91090 2.10979 2.07703 2.08951 2.91755 2.91916 2.09424 2.09073 2.87228 2.09775 2.08724 2.91741 2.09625 2.09662 2.08921 2.08774 2.08740 2.09063 2.09045 2.08897 2.08223 2.10088 2.09603 2.03424 1.99242 1.95008 1.89790 1.90120 1.91073 1.91231 1.89061 1.83936 1.95633 1.89112 1.95562 1.91060 1.90868 1.93152 1.82463 1.89600 1.93924 1.93676 1.93229 1.95921 1.91072 1.90395 1.91120 1.92091 1.85490 1.97287 1.91009 1.95081 1.87160 1.89946 1.85358 1.96488 1.91152 1.90649 1.91147 1.91086 1.85540 1.92459 1.92397 1.95213 1.89247 1.87742 1.89156 2.14962 1.92991 2.20344 1.93731 1.93649 1.94544 1.87796 1.88170 1.88224 1.84965 1.94556 1.96083 1.90688 1.90069 1.89884 1.47408 -2.71984 -0.65627 -0.01451 3.10642 2.92292 -1.22864 0.87916 -3.00585 -0.93297 1.20357 -1.05538 3.09572 0.97512 1.05557 -1.07652 3.08607 3.11266 0.98057 -1.14003 3.09995 1.08095 -1.07695 0.99647 -1.02252 3.10276 -1.07455 -3.09354 1.03174 -3.11332 -1.02430 1.08150 -1.04946 1.03957 -3.13781 1.07224 -3.12191 -1.01611 3.04254 0.95791 -1.09043 -1.11437 3.08419 1.03585 0.90868 -1.17595 3.05889 3.12771 0.99670 -1.02882 1.00170 -1.12931 3.12836 -1.03127 3.12090 1.09538 2.66908 -0.49396 -1.50745 1.61270 0.49070 -2.67234 -1.04918 1.03805 3.13609 1.08186 -3.11410 -1.01606 3.10983 -1.08613 1.01191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.006933 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.753329e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 6 11 5 13 11 5 6 14 15 10 16 17 18 8 9 19 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 1.4952 1.3988 1.4806 1.461 1.2541 1.5391 1.5348 1.106 1.1052 1.5404 1.1165 1.0991 1.1057 1.5439 1.5448 1.1082 1.1064 1.5199 1.1101 1.1045 1.5438 1.1093 1.1095 1.1056 1.1048 1.1046 1.1063 1.1062 1.1054 1.1019 1.1117 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 5 5 5 5 6 6 14 2 2 2 4 4 10 1 1 1 4 4 17 8 8 8 9 9 19 7 7 7 11 11 21 7 7 7 12 12 23 5 5 5 25 25 26 1 1 3 9 9 9 28 28 29 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 6 14 15 14 15 15 4 10 16 10 16 16 4 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 3 8 8 28 29 30 29 30 30 31 32 33 32 33 33 116.5429 114.1562 111.7248 108.7344 108.9327 109.4751 109.5772 108.3283 105.3896 112.0896 108.3527 112.0497 109.4702 109.3562 110.681 104.5412 108.6308 111.1038 110.9685 110.7102 112.2543 109.4785 109.0833 109.503 110.0602 106.2818 113.0278 109.4287 111.7773 107.2318 108.8374 106.2162 112.5774 109.5234 109.2325 109.5201 109.4844 106.3071 110.272 110.2371 111.8427 108.4329 107.5707 108.3772 123.1593 110.5823 126.2464 110.9992 110.9508 111.465 107.5996 107.8146 107.8458 105.9787 111.4733 112.3481 109.2563 108.9013 108.793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 11 6 6 13 13 13 5 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 2 2 2 4 4 4 16 16 16 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 21 21 22 22 7 7 7 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 11 11 5 5 5 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 17 18 3 8 4 10 16 31 32 33 2 10 16 2 10 16 2 10 16 1 17 18 1 17 18 1 17 18 25 26 27 25 26 27 25 26 27 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 28 29 30 28 29 30 28 29 84.4458 -155.8509 -37.6218 -0.8124 178.0005 167.4098 -70.4544 50.3094 -172.1969 -53.4282 68.9843 -60.5026 177.3359 55.8372 60.4348 -61.7267 176.7746 178.2992 56.1376 -65.361 177.5794 61.899 -61.7329 57.0737 -58.6068 177.7613 -61.5969 -177.2774 59.0907 -178.456 -58.7586 61.8902 -60.2015 59.4958 -179.8553 61.3626 -178.94 -58.2911 174.3114 54.889 -62.4851 -63.8615 176.716 59.342 52.0536 -67.3688 175.2571 179.2279 57.1292 -58.9254 57.4148 -64.6839 179.2615 -59.0706 178.8308 62.7762 152.7924 -28.4398 -86.527 92.2408 27.9763 -153.2559 -60.1099 59.4786 179.6877 61.9907 -178.4208 -58.2117 178.1863 -62.2252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095170 0.000000 2.262553 5.251153 0.000000 2.440574 2.335067 3.107640 0.000000 3.802238 1.453503 4.339746 1.534708 0.000000 1.459428 2.827882 2.725233 1.524939 2.522288 0.000000 3.615291 7.381728 2.946767 5.198023 6.689932 4.867072 0.000000 2.335079 6.361316 2.458622 4.389682 5.874718 3.717009 1.532503 0.000000 4.819558 8.706632 4.424637 6.607566 8.124233 6.186154 1.533966 2.531381 0.000000 4.978466 2.445306 5.235237 2.538673 1.525589 3.886095 7.392377 6.820971 8.834901 0.000000 1.377551 5.137447 1.208502 3.094900 4.511325 2.438444 2.501188 1.502841 3.861787 5.517127 0.000000 6.098371 9.804558 5.349253 7.599116 9.087240 7.381311 2.528231 3.889164 1.526568 9.617873 5.028388 0.000000 5.399296 1.436598 6.458226 3.672655 2.436693 4.049264 8.753989 7.701461 10.092953 3.061423 6.435376 11.201845 0.000000 2.641966 2.551599 3.696881 1.109836 2.177640 2.164994 5.196998 4.435029 6.494470 2.794342 3.411325 7.471958 3.968797 0.000000 2.722578 3.322393 2.533897 1.109734 2.180437 2.171960 4.697361 4.175906 6.182254 2.764070 2.850495 7.014688 4.562883 1.775626 0.000000 4.128899 2.093036 4.341803 2.202076 1.112190 2.743833 7.000097 6.165867 8.471016 2.187942 4.707951 9.439049 2.612330 3.113231 2.606601 0.000000 1.999736 2.536471 3.752847 2.198727 2.829497 1.107566 5.610625 4.311309 6.799270 4.251952 3.263338 8.089639 3.653112 2.526438 3.110289 3.122777 0.000000 2.092053 3.332873 2.567686 2.201583 2.838691 1.102614 5.130890 4.024935 6.485242 4.242735 2.641036 7.651924 4.311181 3.105474 2.541657 2.608235 1.823379 0.000000 3.752097 7.117904 3.125030 4.888663 6.370339 4.881623 1.107978 2.175659 2.178910 6.873000 2.772726 2.759956 8.520160 4.747428 4.311219 6.803126 5.660314 5.286122 0.000000 4.019371 7.660496 2.694983 5.412291 6.813418 5.093054 1.110381 2.174281 2.182713 7.498859 2.698427 2.772185 8.974173 5.609498 4.760009 6.971764 5.959514 5.137544 1.765658 0.000000 2.845945 6.930955 2.968923 5.115997 6.522542 4.172396 2.188606 1.112182 2.753617 7.605664 2.133698 4.185139 8.194148 5.275687 4.977149 6.684245 4.656480 4.290079 3.104312 2.572897 0.000000 2.384483 6.245987 3.289853 4.469757 5.968308 3.832905 2.191721 1.111963 2.808724 6.897151 2.157559 4.218633 7.614454 4.266389 4.457565 6.417202 4.200970 4.389306 2.535865 3.105921 1.768120 0.000000 4.870072 8.669410 4.957851 6.705234 8.239710 6.290926 2.178129 2.762211 1.107921 8.946623 4.180127 2.167799 10.074234 6.427143 6.419675 8.700323 6.763264 6.747955 2.548345 3.100932 3.056383 2.579123 0.000000 5.088799 9.129074 4.701898 7.102544 8.593415 6.465534 2.177793 2.769692 1.107969 9.440476 4.137991 2.167175 10.470281 7.094548 6.733182 8.839185 7.026808 6.640730 3.097160 2.543521 2.526916 3.152441 1.768446 0.000000 5.114579 3.396566 4.923990 2.763842 2.183434 4.183101 7.037756 6.674976 8.506306 1.095363 5.380584 9.147635 4.092869 3.092433 2.531033 2.627076 4.783354 4.443461 6.457846 7.039174 7.507288 6.870860 8.713267 9.154973 0.000000 5.180291 2.622045 5.713700 2.851141 2.173634 4.251964 7.524812 6.973721 8.886751 1.098132 5.814519 9.657416 3.327107 2.660201 3.190478 3.095045 4.483789 4.837147 6.909546 7.772236 7.831859 6.889548 8.875487 9.567261 1.770904 0.000000 5.910577 2.822975 6.132020 3.496790 2.182803 4.696440 8.430122 7.830365 9.889538 1.094840 6.479178 10.671511 2.897485 3.821502 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AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223291 0.000000 2.334209 5.386417 0.000000 2.492427 2.402165 3.307362 0.000000 3.863649 1.480590 4.460685 1.539082 0.000000 1.495170 2.883920 2.767943 1.534843 2.544265 0.000000 3.726254 7.682183 2.953838 5.434123 6.880961 4.975644 0.000000 2.400346 6.573180 2.477341 4.529324 5.994000 3.792704 1.543942 0.000000 4.939008 9.034217 4.446403 6.843090 8.327713 6.311959 1.544760 2.564477 0.000000 5.046191 2.506078 5.424795 2.553774 1.540425 3.917961 7.646116 6.966225 9.095688 0.000000 1.398784 5.274898 1.254141 3.219903 4.598819 2.461971 2.555371 1.519939 3.924088 5.645096 0.000000 6.254725 10.200068 5.387504 7.902373 9.348777 7.539496 2.569230 3.944355 1.543834 9.963518 5.123008 0.000000 5.557409 1.461017 6.538962 3.744995 2.469243 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6.980154 5.150950 1.106360 2.173645 2.186953 7.764915 2.739034 2.815032 9.133215 6.010386 5.025043 6.953386 6.029137 5.043725 1.771918 0.000000 2.854609 7.042713 2.990101 5.210647 6.596292 4.198872 2.180879 1.110079 2.767556 7.713946 2.131231 4.219376 8.311871 5.425103 5.090883 6.693637 4.689689 4.302292 3.095533 2.553814 0.000000 2.449201 6.507321 3.295217 4.560659 6.075561 3.929403 2.206572 1.104488 2.861173 6.991530 2.148067 4.288305 7.907631 4.440896 4.466364 6.454094 4.407017 4.442737 2.539333 3.105449 1.771147 0.000000 4.996402 9.045803 4.981593 6.921309 8.449052 6.440419 2.182230 2.786436 1.109284 9.184035 4.233852 2.181374 10.455198 6.794977 6.560878 8.773659 7.015954 6.796732 2.544333 3.100416 3.065115 2.632925 0.000000 5.165649 9.362910 4.716563 7.292990 8.746909 6.545092 2.178616 2.796203 1.109487 9.656453 4.180080 2.181064 10.681917 7.413737 6.922486 8.860111 7.141788 6.633158 3.094595 2.534593 2.538416 3.201495 1.775562 0.000000 5.194917 3.457436 5.131824 2.810054 2.185242 4.217686 7.297473 6.828086 8.771776 1.105555 5.526006 9.496844 4.086645 3.175845 2.555803 2.529463 4.799802 4.409791 6.748830 7.334010 7.643508 6.952895 8.938837 9.392980 0.000000 5.190258 2.762018 5.876637 2.803584 2.184216 4.241184 7.774538 7.079429 9.143396 1.104781 5.900044 10.024259 3.501431 2.594457 3.098027 3.102183 4.483044 4.796219 7.233349 8.039579 7.886310 6.936980 9.102883 9.764842 1.793096 0.000000 5.991189 2.810497 6.326500 3.522527 2.204364 4.741331 8.684671 7.985084 10.152243 1.104603 6.616299 11.016039 2.845877 3.809520 3.778528 2.532703 4.963298 4.936537 8.242417 8.748268 8.683835 8.038950 10.265418 10.683957 1.783176 1.791694 0.000000 6.396548 10.120337 5.533419 7.767501 9.199069 7.619822 2.837417 4.266901 2.198061 9.652411 5.309597 1.106314 11.490146 7.766541 7.073022 9.422210 8.442758 7.811731 2.609053 3.181753 4.785022 4.493849 2.546781 3.107737 9.125858 9.649474 10.713713 0.000000 6.527400 10.402871 5.290915 8.098721 9.471167 7.705684 2.831683 4.270839 2.197374 10.101597 5.263341 1.106217 11.694418 8.312986 7.407737 9.499337 8.545156 7.665531 3.147577 2.626290 4.462202 4.848889 3.107419 2.547108 9.569601 10.276073 11.113703 1.785420 0.000000 7.121282 11.146797 6.408751 8.884435 10.355756 8.467546 3.533623 4.761813 2.203271 10.990096 6.058449 1.105431 12.515775 8.901178 8.311653 10.535546 9.181554 8.613966 3.813686 3.829061 4.895192 4.986681 2.529037 2.527149 10.551390 11.009164 12.052880 1.787234 1.787510 0.000000 5.927365 2.057911 7.178293 4.435858 3.376497 4.595038 9.545006 8.324202 10.851601 4.085894 7.056823 12.091608 1.101866 4.608640 5.399027 3.610661 3.951495 4.853268 9.482086 9.721070 8.634232 8.240054 10.845252 11.072592 5.114849 4.315159 3.864940 12.080436 12.282722 13.009364 0.000000 5.729883 2.135353 6.396736 4.027788 2.711082 4.245417 9.077149 8.013050 10.496920 3.469688 6.585776 11.621629 1.111743 4.592695 4.751040 2.403334 3.963101 4.139596 9.012414 9.060769 8.342392 8.156134 10.666683 10.721589 4.274111 4.140995 3.137721 11.613897 11.660952 12.608063 1.805013 0.000000 6.332043 2.144113 7.213318 4.247543 2.841981 4.941982 9.657069 8.642383 11.060308 2.882385 7.286181 12.146164 1.109183 4.449640 4.983613 3.114929 4.657700 5.170413 9.413933 9.783430 9.136398 8.607114 11.098882 11.427706 3.889648 3.194045 2.312583 11.994541 12.297484 13.128931 1.798948 1.805758 0.000000 2.3326344 0.2088667 0.2011437 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= 163 163 163 163 163 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 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= 7021 NPrTT= 34786 LenC2= 6030 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.568429750153 -617.692321528653 -0.123891778500 -617.808836619823 -0.116515091170 -616.961963056627 0.846873563196 -617.824752008940 -0.862788952313 -617.918068344407 -0.093316335468 -617.919700928989 -0.001632584582 -617.919971104601 -0.000270175612 -617.920008035907 -0.000036931306 -617.920010644220 -0.000002608313 -617.920007626891 0.000003017328 -617.920007760476 -0.000000133585 -617.920007720896 0.000000039580 -617.920007830181 -0.000000109285 -617.920007833350 -0.000000003169 -617.920007833469 -0.000000000119 -617.920007833478 -0.000000000009 -617.920007833 17 6.154742841800e+02 -3.073229700498e+03 1.024694032549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98392386e-01 6.95115197e-02 -6.87437760e-02 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004139329 0.003470564 -0.021203285 0.006984289 0.000241033 -0.011288830 -0.003580165 -0.014925955 0.068410179 0.001891164 0.001944072 0.010751709 0.008640042 0.008101384 -0.003050111 -0.004807330 -0.000874140 -0.009502874 0.003029216 -0.003252457 0.002314846 0.007539299 0.002638860 -0.003146879 0.000032186 0.000301018 -0.000739755 -0.003027959 0.002533749 0.005209233 0.005844052 0.009167600 -0.057904879 0.006209073 0.001499350 -0.000534756 0.002281944 0.004623257 -0.011313624 -0.003898811 -0.002732743 -0.000473977 -0.002256575 -0.003042971 -0.001608330 0.002697595 -0.001014150 0.003312627 -0.004614858 -0.000340840 0.008262034 -0.003101547 -0.001097848 0.002919096 0.000127091 0.000780646 -0.001350664 0.000255307 0.000174895 -0.002281593 0.000182958 0.000988904 0.002720682 -0.002176329 -0.002672248 0.005161658 -0.000826283 0.000686990 -0.000559679 -0.000657265 -0.001315959 0.000473438 0.003619592 -0.000407004 0.005526108 0.002226584 0.002417978 -0.004326318 -0.006480430 -0.001322882 0.003022677 -0.002962391 0.005814083 0.001053246 -0.000053547 -0.003824091 0.005100501 0.006285971 0.001015583 -0.002263175 -0.008488454 -0.002639880 -0.001237828 -0.004842115 -0.009651903 0.004630127 -0.010211631 0.002715106 0.003918391 0.068410179 0.010344965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.931050304743 -617.931113006965 -0.000062702221 -617.931101109066 0.000011897899 -617.931100682181 0.000000426885 -617.931101328176 -0.000000645995 -617.931101337373 -0.000000009197 -617.931101365106 -0.000000027733 -617.931101367215 -0.000000002109 -617.931101367224 -0.000000000009 -617.931101367227 -0.000000000003 -617.931101367 10 6.148394535273e+02 -3.044403613349e+03 1.010665385560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796404 -18.759060 -18.752671 -10.020295 -9.953656 -9.942780 -9.935416 -9.906664 -9.895183 -9.891040 -9.890955 -9.888618 -9.879668 -0.997120 -0.926975 -0.920205 -0.730640 -0.720797 -0.680212 -0.655952 -0.619712 -0.597909 -0.566357 -0.519780 -0.517437 -0.486900 -0.450462 -0.434036 -0.428566 -0.418869 -0.407090 -0.393791 -0.390678 -0.378619 -0.372890 -0.368587 -0.355022 -0.349990 -0.340674 -0.335390 -0.323816 -0.311917 -0.306022 -0.303060 -0.291268 -0.289398 -0.281633 -0.277589 -0.260429 -0.245728 -0.220200 -0.203309 -0.038151 0.046337 0.065488 0.084789 0.091100 0.092732 0.100883 0.109697 0.120754 0.126549 0.133863 0.136853 0.141297 0.148130 0.154386 0.156857 0.161830 0.167761 0.173355 0.177148 0.179989 0.181789 0.188834 0.197929 0.201126 0.203397 0.207369 0.212065 0.226086 0.231368 0.239384 0.241517 0.246999 0.263889 0.274531 0.278300 0.282280 0.283301 0.300320 0.306260 0.316727 0.321709 0.331833 0.333943 0.349468 0.355598 0.359677 0.386659 0.389949 0.399758 0.411398 0.420083 0.432068 0.440774 0.443588 0.467954 0.471306 0.494316 0.507756 0.519723 0.536860 0.594828 0.611525 0.687805 0.704763 0.735750 0.741982 0.811999 0.820966 0.845455 0.851360 0.858211 0.873030 0.882818 0.902334 0.927213 0.948922 0.972619 0.979964 0.992077 1.011187 1.016358 1.027337 1.043016 1.050769 1.055450 1.079555 1.086918 1.098117 1.111213 1.115647 1.137674 1.155591 1.169379 1.198160 1.210794 1.217112 1.282595 1.290902 1.326597 1.401815 1.455814 1.680931 1.709628 1.748084 22.400054 22.468812 22.523744 22.535402 22.575456 22.608695 22.632817 22.659078 22.663231 22.670951 41.520018 41.530098 41.552225 29.115733 29.118496 29.117133 15.957253 15.960939 15.958693 15.958865 15.955840 15.955961 15.959520 15.957813 15.956183 15.957715 2.485082 2.469062 2.813919 1.448990 1.448095 1.486760 1.476095 1.551050 1.558987 1.524591 1.410748 1.310721 1.710301 1.241689 1.425855 1.048426 1.243248 1.435020 1.495915 1.156864 1.390139 1.184591 1.247097 1.221704 1.248315 1.290960 1.225319 1.375893 1.386681 1.316206 1.288714 1.353910 1.416069 1.736821 1.106405 2.057203 2.281393 2.407838 2.212909 2.266750 1.825508 1.962515 1.247479 1.065325 1.239631 1.330634 1.305106 1.045124 1.161528 1.143801 1.294127 1.391711 1.148425 1.350788 1.095421 1.441423 1.237054 1.158872 1.116280 0.927461 1.237578 1.294438 1.492993 1.131177 1.103024 1.241775 1.660810 1.584840 1.548438 1.338107 1.543762 1.593013 1.466474 1.438218 1.413259 1.431966 1.228580 1.221843 1.764839 1.472832 2.064883 1.662261 1.665112 1.592465 1.692184 2.218432 1.986281 1.800536 1.997597 1.704273 1.833538 1.720607 1.826910 2.305415 2.629365 2.047445 2.278241 2.759067 2.511553 1.893168 1.898727 1.871703 2.269351 2.435856 2.587720 2.524508 2.570361 2.838253 2.830457 2.732423 2.839734 2.933322 2.930878 2.931205 2.921073 3.065397 2.965588 3.005866 2.906656 2.723655 2.756692 2.593784 2.630093 2.879074 2.790746 2.595530 2.600082 2.645238 2.614342 2.589164 2.604977 2.678144 2.761286 2.570281 2.637178 2.785941 2.812798 2.785092 2.805440 3.030321 2.901869 5.078512 5.148638 5.164884 57.407137 57.407969 57.396373 57.412495 57.403124 57.403817 57.382462 57.384380 57.382908 57.373364 105.849410 105.847155 105.841576 6.148394535273D+02 PT1725S Sat Jan 6 10:49:16 2018 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248458 -0.284142 -0.213058 -0.415307 0.042547 -0.315970 -0.353917 -0.521286 -0.342605 -0.739301 0.235492 -0.704722 -0.509026 0.222188 0.238817 0.185398 0.256211 0.209247 0.200657 0.220887 0.230860 0.246193 0.196260 0.194420 0.226038 0.234562 0.217276 0.214097 0.216340 0.218994 0.232047 0.199471 0.209792 0.00000 -9.94278 -9.93542 -9.90666 -9.89518 -9.89104 -9.89096 -9.88862 -9.87967 -0.99712 -0.92697 -0.92021 -0.73064 -0.72080 -0.68021 -0.65595 -0.61971 -0.59791 -0.56636 -0.51978 -0.51744 -0.48690 -0.45046 -0.43404 -0.42857 -0.41887 -0.40709 -0.39379 -0.39068 -0.37862 -0.37289 -0.36859 -0.35502 -0.34999 -0.34067 -0.33539 -0.32382 -0.31192 -0.30602 -0.30306 -0.29127 -0.28940 -0.28163 -0.27759 -0.26043 -0.24573 -0.22020 -0.20331 -0.03815 0.04634 0.06549 0.08479 0.09110 0.09273 0.10088 0.10970 0.12075 0.12655 0.13386 0.13685 0.14130 0.14813 0.15439 0.15686 0.16183 0.16776 0.17336 0.17715 0.17999 0.18179 0.18883 0.19793 0.20113 0.20340 0.20737 0.21206 0.22609 0.23137 0.23938 0.24152 0.24700 0.26389 0.27453 0.27830 0.28228 0.28330 0.30032 0.30626 0.31673 0.32171 0.33183 0.33394 0.34947 0.35560 0.35968 0.38666 0.38995 0.39976 0.41140 0.42008 0.43207 0.44077 0.44359 0.46795 0.47131 0.49432 0.50776 0.51972 0.53686 0.59483 0.61153 0.68780 0.70476 0.73575 0.74198 0.81200 0.82097 0.84546 0.85136 0.85821 0.87303 0.88282 0.90233 0.92721 0.94892 0.97262 0.97996 0.99208 1.01119 1.01636 1.02734 1.04302 1.05077 1.05545 1.07956 1.08692 1.09812 1.11121 1.11565 1.13767 1.15559 1.16938 1.19816 1.21079 1.21711 1.28259 1.29090 1.32660 1.40181 1.45581 1.68093 1.70963 1.74808 22.40005 22.46881 22.52374 22.53540 22.57546 22.60869 22.63282 22.65908 22.66323 22.67095 41.52002 41.53010 41.55223 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79640 -18.75906 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85925 0.95241 0.89968 0.98280 1.24223 1.18506 0.17052 0.46605 0.36938 1.13240 0.85939 0.94314 0.91922 1.01758 1.30044 1.08919 0.22711 0.45217 0.35533 1.13253 0.85917 0.97530 0.85493 1.30165 1.02171 1.05506 0.44103 0.36987 0.23686 1.17426 0.81416 0.72845 0.61737 0.87104 0.88620 0.92045 0.09335 0.12506 0.17188 1.17450 0.81408 0.74449 0.54152 0.84025 0.91593 0.76765 0.01374 0.11184 0.02230 1.17443 0.81413 0.74823 0.62835 0.69399 0.92401 0.95984 0.03991 0.12705 0.20033 1.17430 0.81429 0.72528 0.60888 0.85305 0.92077 0.88307 0.05474 0.19409 0.11910 1.17424 0.81416 0.72533 0.65526 0.85640 0.92448 0.90584 0.08843 0.20596 0.16025 1.17431 0.81430 0.72459 0.60663 0.85617 0.91140 0.88296 0.06111 0.17490 0.13542 1.17424 0.81431 0.72602 0.68913 0.91547 0.88654 0.91267 0.21432 0.16571 0.21755 1.17469 0.81392 0.80768 0.25868 0.87390 0.72089 0.82608 0.04776 0.16507 0.06450 1.17426 0.81437 0.72477 0.68569 0.89482 0.91191 0.89328 0.18665 0.22116 0.18538 1.17437 0.81434 0.74812 0.66172 0.75444 0.91318 0.96226 0.08052 0.17542 0.22209 0.50961 0.26980 0.51040 0.25994 0.51510 0.30627 0.51301 0.22597 0.51088 0.27459 0.51283 0.28821 0.51097 0.26683 0.50567 0.26146 0.50873 0.24830 0.51423 0.29122 0.51381 0.29368 0.50802 0.27246 0.50792 0.26438 0.51159 0.27086 0.51066 0.27866 0.51061 0.27617 0.51132 0.27255 0.51379 0.25288 0.51213 0.29064 0.51396 0.27964 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.259815 -0.295974 -0.248096 -0.402240 0.053702 -0.310268 -0.347575 -0.510355 -0.341794 -0.715949 0.246826 -0.692275 -0.506450 0.220595 0.229663 0.178630 0.261025 0.214534 0.198963 0.222194 0.232875 0.242973 0.194552 0.192509 0.219514 0.227698 0.217552 0.210678 0.213222 0.216123 0.233328 0.197227 0.206407 0.00000 -5.01218615e-01 1.30301490e-01 1.59220213e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2740 0.3312 0.0405 1.3169 -64.1772 -79.8177 -85.6189 3.1863 -6.8751 2.8796 12.3607 -3.2798 -9.0810 3.1863 -6.8751 2.8796 -56.7471 0.4166 18.9565 -1.8187 -18.7299 10.6409 0.1468 2.0743 2.6598 -1.9761 -6059.1812 -373.4874 -407.2031 3.5453 -55.2988 -58.6649 -71.0513 -11.4004 -68.0157 -1141.7970 -1167.4487 -129.6290 -5.4597 -6.1334 -11.8010 0 -617.9311014 4.841E-9 1.475E-5 9.1898921,-2.4384258,-6.7514663,2.3689646,-5.1114486,2.1409492 C01 [X(C10H20O3)] -0.5012186 0.1303015 0.015922 @ 0.000070043 0.000013495 0.000048523 0.000020575 -0.000004714 0.000020922 0.000015795 0.000019836 -0.000019767 -0.000009103 -0.000006590 -0.000025378 -0.000018441 0.000012056 0.000001852 -0.000049528 -0.000028768 -0.000008050 0.000000051 0.000000111 -0.000017533 0.000010014 -0.000008998 0.000025225 0.000002341 -0.000001066 0.000011976 0.000004867 -0.000018313 -0.000026924 -0.000054881 -0.000011110 -0.000005925 -0.000008556 0.000001184 -0.000009566 -0.000012346 0.000000368 0.000008793 0.000006590 -0.000000849 -0.000000709 0.000011655 0.000004822 -0.000001310 -0.000000812 0.000004256 0.000001022 0.000008800 -0.000008274 0.000011817 -0.000003402 0.000004033 0.000005984 -0.000002028 0.000003844 -0.000001235 0.000001524 0.000006139 0.000008225 -0.000001729 -0.000000955 -0.000002675 0.000002061 -0.000005362 -0.000004946 -0.000000686 -0.000004342 -0.000004760 0.000000770 -0.000002085 0.000004670 0.000002596 0.000012813 -0.000007127 -0.000004351 0.000003889 -0.000011310 -0.000004980 0.000007255 0.000000499 0.000000995 0.000007380 -0.000005462 0.000002015 0.000008438 0.000003398 0.000002375 0.000002512 -0.000000367 0.000001686 -0.000009344 0.000002090 0.000001846 0.000000760 0.000002704 0.000004244 -0.000002421 -0.000004655 168.10519999999997 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000228754 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21558.inp" -scrdir="/scratch/" chk=000228754-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228754 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000166 0.000041 0.081563 0.030008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.9677186910 170 392 170 52 52 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223291 0.000000 2.334209 5.386417 0.000000 2.492426 2.402165 3.307362 0.000000 3.863648 1.480590 4.460685 1.539082 0.000000 1.495169 2.883921 2.767943 1.534842 2.544265 0.000000 3.726254 7.682183 2.953838 5.434123 6.880961 4.975644 0.000000 2.400346 6.573180 2.477341 4.529324 5.994000 3.792703 1.543942 0.000000 4.939008 9.034218 4.446404 6.843090 8.327713 6.311959 1.544761 2.564478 0.000000 5.046190 2.506077 5.424794 2.553774 1.540425 3.917960 7.646115 6.966224 9.095688 0.000000 1.398784 5.274898 1.254142 3.219903 4.598819 2.461970 2.555371 1.519938 3.924088 5.645096 0.000000 6.254725 10.200068 5.387504 7.902373 9.348776 7.539496 2.569230 3.944355 1.543833 9.963518 5.123008 0.000000 5.557408 1.461017 6.538961 3.744995 2.469243 4.139001 9.017925 7.912244 10.397295 3.099186 6.559165 11.552833 0.000000 2.714967 2.625015 3.988121 1.105974 2.164572 2.170438 5.599930 4.670906 6.891008 2.798666 3.615882 7.974103 4.054587 0.000000 2.752429 3.370599 2.793375 1.105225 2.166591 2.171192 4.906749 4.288963 6.381554 2.756534 2.984571 7.281346 4.596754 1.792614 0.000000 4.159726 2.116503 4.315592 2.181914 1.116460 2.757264 7.025752 6.188731 8.518320 2.181611 4.699158 9.502564 2.645870 3.089207 2.536817 0.000000 2.066126 2.560537 3.773028 2.186023 2.822410 1.099142 5.772845 4.435949 6.991610 4.262898 3.296866 8.315783 3.743079 2.512308 3.092468 3.130494 0.000000 2.124737 3.324695 2.465754 2.189299 2.821909 1.105732 5.104619 4.036518 6.493628 4.234195 2.589376 7.655562 4.324519 3.097005 2.517904 2.575012 1.813934 0.000000 3.901271 7.523455 3.132204 5.175211 6.617605 5.037165 1.108222 2.180141 2.181175 7.179680 2.837414 2.794068 8.885278 5.246290 4.524488 6.855340 5.902442 5.273520 0.000000 4.094273 7.883763 2.682545 5.648030 6.980155 5.150949 1.106361 2.173644 2.186952 7.764916 2.739034 2.815032 9.133215 6.010387 5.025043 6.953386 6.029137 5.043725 1.771918 0.000000 2.854609 7.042713 2.990101 5.210647 6.596292 4.198871 2.180879 1.110079 2.767557 7.713945 2.131230 4.219376 8.311870 5.425103 5.090883 6.693636 4.689688 4.302292 3.095533 2.553813 0.000000 2.449201 6.507321 3.295218 4.560659 6.075561 3.929403 2.206572 1.104489 2.861173 6.991530 2.148067 4.288305 7.907631 4.440896 4.466364 6.454093 4.407017 4.442737 2.539332 3.105449 1.771147 0.000000 4.996402 9.045803 4.981593 6.921309 8.449051 6.440418 2.182229 2.786437 1.109284 9.184035 4.233852 2.181373 10.455198 6.794977 6.560877 8.773658 7.015954 6.796732 2.544333 3.100416 3.065115 2.632924 0.000000 5.165650 9.362910 4.716564 7.292990 8.746909 6.545092 2.178617 2.796203 1.109487 9.656453 4.180081 2.181064 10.681917 7.413737 6.922486 8.860111 7.141788 6.633158 3.094595 2.534593 2.538416 3.201496 1.775562 0.000000 5.194917 3.457436 5.131825 2.810055 2.185242 4.217686 7.297473 6.828086 8.771777 1.105556 5.526006 9.496844 4.086644 3.175846 2.555803 2.529463 4.799803 4.409791 6.748831 7.334011 7.643508 6.952895 8.938837 9.392981 0.000000 5.190258 2.762018 5.876636 2.803584 2.184216 4.241184 7.774538 7.079428 9.143396 1.104781 5.900044 10.024259 3.501431 2.594457 3.098027 3.102183 4.483044 4.796219 7.233349 8.039579 7.886310 6.936980 9.102883 9.764842 1.793096 0.000000 5.991189 2.810497 6.326500 3.522527 2.204364 4.741331 8.684670 7.985084 10.152243 1.104603 6.616299 11.016038 2.845877 3.809520 3.778528 2.532704 4.963299 4.936537 8.242417 8.748268 8.683834 8.038950 10.265418 10.683957 1.783176 1.791694 0.000000 6.396548 10.120337 5.533419 7.767500 9.199068 7.619821 2.837417 4.266901 2.198061 9.652410 5.309597 1.106315 11.490146 7.766540 7.073021 9.422209 8.442757 7.811731 2.609053 3.181753 4.785023 4.493849 2.546782 3.107738 9.125858 9.649474 10.713712 0.000000 6.527400 10.402871 5.290915 8.098721 9.471167 7.705684 2.831683 4.270839 2.197373 10.101596 5.263340 1.106217 11.694417 8.312986 7.407736 9.499336 8.545156 7.665531 3.147578 2.626290 4.462202 4.848889 3.107419 2.547107 9.569601 10.276072 11.113702 1.785420 0.000000 7.121282 11.146798 6.408751 8.884435 10.355756 8.467546 3.533623 4.761813 2.203271 10.990096 6.058450 1.105432 12.515775 8.901178 8.311653 10.535546 9.181555 8.613966 3.813686 3.829061 4.895193 4.986681 2.529037 2.527149 10.551390 11.009165 12.052880 1.787235 1.787511 0.000000 5.927365 2.057911 7.178293 4.435858 3.376498 4.595039 9.545006 8.324202 10.851601 4.085894 7.056823 12.091608 1.101867 4.608640 5.399027 3.610662 3.951495 4.853268 9.482086 9.721071 8.634232 8.240055 10.845252 11.072592 5.114849 4.315159 3.864941 12.080436 12.282722 13.009365 0.000000 5.729883 2.135352 6.396735 4.027788 2.711082 4.245417 9.077148 8.013049 10.496920 3.469687 6.585776 11.621629 1.111742 4.592695 4.751040 2.403334 3.963102 4.139595 9.012414 9.060769 8.342391 8.156134 10.666682 10.721589 4.274110 4.140994 3.137720 11.613897 11.660952 12.608063 1.805013 0.000000 6.332042 2.144113 7.213318 4.247543 2.841981 4.941982 9.657069 8.642383 11.060308 2.882385 7.286181 12.146163 1.109183 4.449640 4.983614 3.114930 4.657700 5.170413 9.413932 9.783430 9.136397 8.607114 11.098881 11.427706 3.889648 3.194045 2.312583 11.994540 12.297484 13.128931 1.798948 1.805758 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,13,9,7,8,4,6,5,11,3,2,1/CRV:10.3,11.1/rA:33OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;;s7;s7;s5;s1s3s8;s9;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3326351 0.2088668 0.2011437 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= 7021 NPrTT= 34786 LenC2= 6030 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 163 163 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.586042220167 -617.700334715603 -0.114292495436 -617.762840268877 -0.062505553274 -617.240945919313 0.521894349564 -617.885781316960 -0.644835397648 -617.927932180663 -0.042150863703 -617.930794936149 -0.002862755486 -617.930876249803 -0.000081313654 -617.930890532404 -0.000014282601 -617.931042949887 -0.000152417483 -617.931042911703 0.000000038184 -617.931043056787 -0.000000145084 -617.931043111944 -0.000000055157 -617.931043124785 -0.000000012841 -617.931043125199 -0.000000000414 -617.931043125234 -0.000000000035 -617.931043125245 -0.000000000011 -617.931043125 17 6.148396800482e+02 -3.044404084781e+03 1.010665642916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150058. 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= 14535 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= 6.14D-15 1.00D-09 XBig12= 1.13D+02 3.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 3.25D+01 1.95D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 6.93D-02 2.46D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 2.35D-05 3.56D-04. 43 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 1.09D-09 2.56D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 3.57D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.572 4.589 106.137 -0.039 3.568 98.421 191.791 6.829 171.590 3.095 21.142 183.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1178.700S Sat Jan 6 10:54:18 2018 -18.79640 -18.75905 -18.75267 -10.02029 -9.95365 -9.94277 -9.93541 -9.90666 -9.89517 -9.89104 -9.89095 -9.88861 -9.87967 -0.99712 -0.92697 -0.92021 -0.73064 -0.72079 -0.68021 -0.65595 -0.61971 -0.59791 -0.56636 -0.51978 -0.51744 -0.48690 -0.45046 -0.43403 -0.42856 -0.41887 -0.40709 -0.39379 -0.39068 -0.37862 -0.37289 -0.36859 -0.35502 -0.34999 -0.34067 -0.33539 -0.32382 -0.31192 -0.30602 -0.30306 -0.29127 -0.28940 -0.28163 -0.27759 -0.26043 -0.24573 -0.22020 -0.20330 -0.03815 0.04634 0.06550 0.08480 0.09110 0.09273 0.10088 0.10970 0.12075 0.12655 0.13387 0.13686 0.14130 0.14813 0.15439 0.15686 0.16183 0.16778 0.17336 0.17715 0.17999 0.18180 0.18883 0.19793 0.20113 0.20341 0.20738 0.21207 0.22609 0.23137 0.23940 0.24152 0.24701 0.26391 0.27453 0.27831 0.28228 0.28331 0.30032 0.30627 0.31673 0.32171 0.33184 0.33395 0.34948 0.35561 0.35968 0.38668 0.38995 0.39976 0.41140 0.42009 0.43207 0.44079 0.44359 0.46797 0.47131 0.49432 0.50775 0.51972 0.53686 0.59480 0.61154 0.68781 0.70475 0.73573 0.74198 0.81199 0.82098 0.84547 0.85135 0.85822 0.87304 0.88282 0.90234 0.92723 0.94892 0.97262 0.97997 0.99208 1.01120 1.01636 1.02734 1.04302 1.05077 1.05546 1.07956 1.08692 1.09812 1.11121 1.11565 1.13768 1.15559 1.16938 1.19816 1.21080 1.21711 1.28259 1.29091 1.32659 1.40180 1.45582 1.68092 1.70965 1.74808 22.40005 22.46882 22.52375 22.53541 22.57547 22.60870 22.63283 22.65908 22.66325 22.67095 41.52002 41.53011 41.55223 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.259836 -0.296038 -0.248111 -0.402243 0.053849 -0.310296 -0.347546 -0.510295 -0.341779 -0.715979 0.246829 -0.692266 -0.506378 0.220598 0.229644 0.178605 0.261041 0.214513 0.198939 0.222180 0.232864 0.242950 0.194548 0.192499 0.219511 0.227699 0.217558 0.210677 0.213217 0.216124 0.233312 0.197210 0.206401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.259836 -0.296038 -0.248111 0.047999 0.232454 0.165257 0.073573 -0.034481 0.045269 -0.051211 0.246829 -0.052248 0.130546 0.00000 -4.98407809e-01 1.07715991e-01 -9.13670649e-02 1.56572419e+02 4.58943168e+00 1.06136811e+02 -3.94070279e-02 3.56845333e+00 9.84210265e+01 -21.7972 -3.2504 -0.0008 -0.0004 0.0003 5.3980 12.5506 22.2076 28.8639 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 11.6976 21.5354 28.2686 51.3202 65.6847 83.9575 98.8664 114.2747 120.0872 166.1734 183.9732 224.7840 231.8066 249.8931 262.7600 281.5320 307.7489 367.8755 387.3983 444.1302 472.5101 516.1012 594.8668 664.4330 727.8425 743.9176 790.0513 804.8744 833.6365 903.4552 910.0373 921.2229 933.6146 963.9929 1019.2964 1034.0914 1053.7634 1079.7712 1090.2583 1097.4973 1107.7867 1109.7727 1115.0567 1137.4778 1147.4226 1167.7370 1208.1913 1228.1954 1258.6981 1275.8789 1279.2041 1288.5857 1290.2399 1327.8128 1334.1307 1345.2383 1357.7682 1373.6467 1383.1960 1390.5041 1434.5910 1442.7757 1449.7433 1455.8715 1462.1245 1466.1364 1467.6539 1476.4399 1477.4776 1478.8649 1481.7523 1487.5937 1636.5139 2909.0952 2929.8109 2963.3883 2973.9840 2977.0098 2984.1133 2988.9827 3006.8030 3007.8683 3008.8874 3022.8711 3042.8349 3065.4067 3069.5464 3073.0134 3073.8582 3079.7653 3088.3630 3097.1783 3131.0135 3.1624 3.5336 1.9296 5.2686 2.3517 2.9538 3.2244 1.9988 3.3507 2.1431 1.0500 1.6601 1.1263 3.4298 2.3119 3.0644 4.2125 2.9643 3.8567 2.9522 2.8577 2.7729 3.5204 4.1979 1.1049 2.2274 1.2849 1.7609 3.1217 1.7883 1.7365 1.3166 5.5846 1.5874 3.5122 3.7093 4.8272 2.0811 2.1688 2.0059 2.0638 1.5904 1.5989 1.9355 2.5107 1.6456 1.4425 1.3406 1.3551 1.2103 1.2611 1.0724 1.1169 1.2200 1.4782 1.4314 1.6601 1.4789 1.2289 1.2184 1.1314 1.0871 1.0854 1.0558 1.0814 1.0667 1.0665 1.0696 1.0420 1.0552 1.0515 1.0797 9.0459 1.0833 1.0357 1.0590 1.0369 1.0646 1.0362 1.0618 1.0609 1.0985 1.0987 1.0631 1.0978 1.0989 1.1016 1.1000 1.0999 1.0987 1.1003 1.0975 1.1030 0.0003 0.0010 0.0009 0.0082 0.0060 0.0123 0.0186 0.0154 0.0285 0.0349 0.0209 0.0494 0.0357 0.1262 0.0940 0.1431 0.2351 0.2364 0.3410 0.3431 0.3759 0.4352 0.7340 1.0919 0.3449 0.7263 0.4725 0.6721 1.2782 0.8600 0.8473 0.6583 2.8680 0.8691 2.1500 2.3370 3.1582 1.4296 1.5189 1.4235 1.4922 1.1541 1.1713 1.4755 1.9476 1.3221 1.2407 1.1915 1.2649 1.1608 1.2158 1.0492 1.0955 1.2673 1.5502 1.5262 1.8032 1.6441 1.3852 1.3880 1.3719 1.3333 1.3441 1.3184 1.3621 1.3510 1.3535 1.3737 1.3402 1.3597 1.3602 1.4078 14.2738 5.4015 5.2379 5.4791 5.4034 5.5588 5.4366 5.5891 5.6512 5.8558 5.8604 5.7236 5.9889 6.0839 6.1155 6.1203 6.1232 6.1399 6.1830 6.2029 6.3706 0.0454 1.5028 1.0302 0.4507 7.0844 0.3016 0.5934 0.0606 1.3107 1.9787 1.0927 3.0887 0.0715 2.2248 6.2624 3.2449 14.4448 4.8909 7.4597 5.6690 1.0646 0.4366 7.1510 6.2382 13.2999 2.7357 0.7378 12.3251 2.6958 19.1605 8.2918 5.8966 44.3512 2.0354 24.6370 4.7725 73.6531 16.1590 137.5969 9.3568 3.6433 3.0578 9.9615 139.6494 129.8610 17.0897 8.0143 12.9748 43.2793 2.2883 12.6697 1.1253 4.8349 24.6933 22.7105 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