Gaussian 09 GINC-KIMIK2074 CBGUSER 000265134 EM64L-G09RevD.01 5-Mar-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 180.11589999999995 0 1 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26791.inp" -scrdir="/scratch/" chk=000265134.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 000265134 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 16 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 12 12 12 13 14 14 14 7 14 11 28 11 5 8 11 15 6 7 9 12 10 16 17 18 13 19 13 20 21 22 23 24 25 26 27 1.3761 1.4498 1.3882 0.9909 1.2041 1.5095 1.5268 1.524 1.1269 1.4111 1.4182 1.4064 1.4941 1.4025 1.1042 1.0974 1.0945 1.393 1.0871 1.3952 1.0839 1.0995 1.0974 1.1064 1.0906 1.0931 1.094 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 5 8 8 11 4 4 6 5 5 9 1 1 5 4 4 4 16 16 17 6 6 13 7 7 13 2 2 3 6 6 6 21 21 22 9 9 10 1 1 1 25 25 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 14 28 8 11 15 11 15 15 6 7 7 9 12 12 5 10 10 16 17 18 17 18 18 13 19 19 13 20 20 3 4 4 21 22 23 22 23 23 10 24 24 25 26 27 26 27 27 118.2553 112.8754 115.361 107.8942 108.9351 109.0371 107.3783 108.0243 119.9536 122.5366 117.5048 120.4381 121.1492 118.4106 114.8152 123.0512 122.1276 111.6094 110.851 111.7853 106.4804 107.6137 108.2718 120.5789 119.6606 119.7601 118.8488 121.3277 119.8234 118.6932 108.7756 132.5269 111.5432 112.8433 111.3457 106.963 107.0911 106.7197 120.4967 119.9319 119.5713 110.3044 110.4404 101.4906 112.1785 111.1936 110.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 28 28 8 8 11 11 15 15 5 5 5 11 11 11 15 15 15 5 5 8 8 15 15 4 4 7 7 4 4 6 6 5 5 12 12 5 5 5 9 9 9 1 1 5 5 6 6 19 19 7 7 20 20 1 1 1 1 1 2 2 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 14 14 14 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 5 10 25 26 27 3 4 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 9 12 9 12 1 10 1 10 13 19 13 19 21 22 23 21 22 23 13 20 13 20 10 24 10 24 9 24 9 24 171.9839 -8.8921 66.3041 -58.2684 -175.7544 -1.3824 179.2751 -147.7636 33.0685 90.0712 -89.0968 -26.9627 153.8693 -73.392 45.1233 166.0225 48.1591 166.6743 -72.4265 164.9648 -76.5199 44.3793 -97.2013 83.5812 136.8157 -42.4018 20.4216 -158.7958 179.9442 -0.5938 -0.8467 178.6154 -0.9929 179.8742 179.8199 0.687 0.4911 -179.7363 -178.9855 0.7872 66.6367 -172.9215 -52.9353 -113.8906 6.5512 126.5374 -179.2121 0.6926 -0.151 179.7537 0.0707 179.961 -179.7017 0.1886 -0.2386 179.8708 179.8552 -0.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6009 LenP2D= 20587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.01D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00474 0.00514 0.01004 0.01068 0.01461 0.01577 0.01866 0.01938 0.01991 0.02054 0.02092 0.02105 0.02133 0.02167 0.02589 0.04690 0.05368 0.05487 0.05568 0.05771 0.06293 0.07126 0.07243 0.09927 0.10602 0.15074 0.15220 0.15958 0.15998 0.16000 0.16001 0.16002 0.16003 0.16028 0.16066 0.16188 0.16287 0.16432 0.18121 0.18414 0.22069 0.23224 0.23521 0.24832 0.24938 0.25227 0.26021 0.27416 0.29536 0.30908 0.31412 0.32263 0.33038 0.33137 0.33210 0.33733 0.33905 0.33961 0.33990 0.34233 0.34353 0.34425 0.34765 0.35130 0.35503 0.36761 0.38718 0.41672 0.43381 0.45054 0.46326 0.47136 0.47798 0.48511 0.49525 0.52074 0.94328 RFO step: Lambda=-5.34059990D-08. 1 2 0.00096707 0.00000077 0.00000073 0.00000012 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 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 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 2.65781 2.76385 2.65446 1.88101 2.36039 2.89037 2.92832 2.89231 2.09418 2.68583 2.69248 2.68489 2.87507 2.66880 2.08193 2.08659 2.08502 2.66209 2.07063 2.66825 2.06696 2.09096 2.08432 2.09148 2.07053 2.09274 2.09233 2.07851 2.06597 1.89436 1.95900 1.98312 1.87934 1.92579 1.88882 1.81953 2.12751 2.08270 2.07190 2.08366 2.11959 2.07991 1.99898 2.15789 2.12631 1.92304 1.91968 1.93127 1.89993 1.88559 1.90368 2.11161 2.07990 2.09167 2.07310 2.11528 2.09481 2.12167 1.94166 2.21647 1.95706 1.92948 1.94824 1.87657 1.87347 1.87528 2.09979 2.09609 2.08731 1.94145 1.94199 1.83326 1.91296 1.91488 1.91791 3.07990 -0.05975 1.10833 -1.02999 -3.10437 -0.04647 -3.10552 -1.79091 1.30010 2.29197 -0.90021 0.28616 -2.90602 -1.07850 1.01608 3.12057 1.15259 -3.03603 -0.93154 3.13320 -1.05541 1.04908 -0.80608 2.42359 -3.02384 0.20583 1.23492 -1.81860 3.09216 -0.05640 0.00085 3.13547 0.04762 -3.09587 3.14025 -0.00324 0.00143 3.13989 -3.13335 0.00511 1.01604 3.10989 -1.08690 -2.13251 -0.03866 2.04774 -3.14040 0.00043 0.00327 -3.13908 -0.00142 3.14021 -3.13985 0.00178 -0.00091 3.14065 3.14143 -0.00019 -0.00001 -0.00001 0.00009 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00002 -0.00002 -0.00024 -0.00003 0.00009 0.00007 -0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00008 0.00004 -0.00006 -0.00011 0.00002 0.00011 0.00000 -0.00017 0.00018 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00007 0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00006 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00017 0.00013 -0.00006 -0.00007 -0.00007 -0.00019 -0.00039 0.00045 0.00041 0.00044 0.00040 0.00054 0.00050 -0.00101 -0.00102 -0.00100 -0.00104 -0.00105 -0.00103 -0.00097 -0.00098 -0.00096 -0.00126 -0.00148 -0.00128 -0.00150 -0.00142 -0.00164 0.00019 0.00020 0.00022 0.00023 -0.00024 -0.00020 -0.00028 -0.00024 -0.00007 -0.00005 -0.00008 -0.00006 -0.00101 -0.00099 -0.00096 -0.00100 -0.00098 -0.00095 0.00015 0.00009 0.00011 0.00005 -0.00007 -0.00003 -0.00009 -0.00005 0.00005 0.00001 0.00011 0.00007 -0.00001 -0.00002 0.00028 0.00003 -0.00007 0.00011 -0.00007 0.00008 -0.00004 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00006 0.00000 0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00005 0.00007 -0.00008 0.00001 0.00008 0.00007 0.00012 -0.00008 -0.00007 -0.00012 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00011 0.00003 0.00007 0.00010 -0.00001 -0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00018 0.00025 -0.00026 -0.00025 -0.00024 -0.00009 0.00004 0.00014 0.00004 0.00020 0.00010 0.00020 0.00010 -0.00053 -0.00054 -0.00057 -0.00062 -0.00063 -0.00066 -0.00055 -0.00056 -0.00059 -0.00032 -0.00018 -0.00024 -0.00010 -0.00034 -0.00019 -0.00006 -0.00009 0.00004 0.00001 0.00007 0.00001 -0.00003 -0.00009 0.00006 0.00007 0.00008 0.00009 -0.00092 -0.00090 -0.00095 -0.00095 -0.00093 -0.00097 -0.00002 -0.00001 0.00006 0.00007 -0.00009 -0.00003 -0.00011 -0.00004 0.00004 -0.00002 0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00018 -0.00010 0.00012 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00007 0.00000 -0.00012 -0.00011 0.00004 0.00018 0.00002 -0.00018 0.00018 -0.00001 0.00000 0.00003 -0.00003 0.00010 -0.00009 -0.00001 0.00001 0.00010 0.00010 -0.00007 -0.00004 -0.00011 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00007 0.00006 0.00001 0.00009 -0.00003 -0.00011 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00035 0.00038 -0.00032 -0.00032 -0.00031 -0.00028 -0.00035 0.00059 0.00045 0.00064 0.00049 0.00074 0.00060 -0.00154 -0.00155 -0.00156 -0.00166 -0.00168 -0.00169 -0.00152 -0.00154 -0.00155 -0.00158 -0.00166 -0.00153 -0.00160 -0.00176 -0.00183 0.00012 0.00011 0.00026 0.00024 -0.00017 -0.00019 -0.00031 -0.00034 -0.00002 0.00001 0.00000 0.00003 -0.00193 -0.00190 -0.00191 -0.00195 -0.00191 -0.00193 0.00013 0.00009 0.00016 0.00012 -0.00016 -0.00006 -0.00019 -0.00009 0.00009 -0.00001 0.00013 0.00003 2.65778 2.76381 2.65450 1.88100 2.36041 2.89055 2.92823 2.89243 2.09412 2.68588 2.69245 2.68488 2.87508 2.66881 2.08194 2.08659 2.08505 2.66210 2.07063 2.66823 2.06697 2.09093 2.08432 2.09150 2.07053 2.09275 2.09234 2.07851 2.06594 1.89442 1.95901 1.98300 1.87923 1.92582 1.88900 1.81955 2.12733 2.08287 2.07189 2.08367 2.11962 2.07988 1.99908 2.15780 2.12630 1.92305 1.91978 1.93137 1.89986 1.88555 1.90357 2.11161 2.07989 2.09167 2.07312 2.11523 2.09483 2.12161 1.94172 2.21648 1.95714 1.92945 1.94813 1.87657 1.87346 1.87535 2.09977 2.09609 2.08732 1.94144 1.94202 1.83325 1.91295 1.91490 1.91790 3.08025 -0.05937 1.10801 -1.03031 -3.10469 -0.04675 -3.10587 -1.79032 1.30055 2.29260 -0.89972 0.28690 -2.90542 -1.08003 1.01452 3.11901 1.15093 -3.03771 -0.93322 3.13168 -1.05695 1.04753 -0.80766 2.42193 -3.02537 0.20423 1.23316 -1.82043 3.09229 -0.05629 0.00111 3.13572 0.04746 -3.09607 3.13994 -0.00358 0.00142 3.13990 -3.13335 0.00513 1.01411 3.10800 -1.08881 -2.13446 -0.04057 2.04581 -3.14027 0.00052 0.00344 -3.13896 -0.00158 3.14015 -3.14004 0.00168 -0.00082 3.14064 3.14157 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.004979 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324451e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 12 12 12 13 14 14 14 7 14 11 28 11 5 8 11 15 6 7 9 12 10 16 17 18 13 19 13 20 21 22 23 24 25 26 27 1.4065 1.4626 1.4047 0.9954 1.2491 1.5295 1.5496 1.5305 1.1082 1.4213 1.4248 1.4208 1.5214 1.4123 1.1017 1.1042 1.1033 1.4087 1.0957 1.412 1.0938 1.1065 1.103 1.1068 1.0957 1.1074 1.1072 1.0999 -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 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 7 11 5 5 5 8 8 11 4 4 6 5 5 9 1 1 5 4 4 4 16 16 17 6 6 13 7 7 13 2 2 3 6 6 6 21 21 22 9 9 10 1 1 1 25 25 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 14 28 8 11 15 11 15 15 6 7 7 9 12 12 5 10 10 16 17 18 17 18 18 13 19 19 13 20 20 3 4 4 21 22 23 22 23 23 10 24 24 25 26 27 26 27 27 118.3714 108.5386 112.2427 113.6242 107.6781 110.3395 108.2216 104.2516 121.8974 119.3297 118.711 119.3852 121.4435 119.1702 114.533 123.6383 121.8286 110.1818 109.9896 110.6534 108.858 108.0361 109.0728 120.9863 119.1696 119.8439 118.7797 121.1966 120.0238 121.5628 111.2487 126.9943 112.1312 110.5511 111.6261 107.5195 107.3418 107.4458 120.309 120.0969 119.5941 111.2369 111.2679 105.0381 109.6047 109.7144 109.8884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 28 28 8 8 11 11 15 15 5 5 5 11 11 11 15 15 15 5 5 8 8 15 15 4 4 7 7 4 4 6 6 5 5 12 12 5 5 5 9 9 9 1 1 5 5 6 6 19 19 7 7 20 1 1 1 1 1 2 2 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 7 7 14 14 14 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 5 10 25 26 27 3 4 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 9 12 9 12 1 10 1 10 13 19 13 19 21 22 23 21 22 23 13 20 13 20 10 24 10 24 9 24 9 176.4654 -3.4234 63.5026 -59.0141 -177.8675 -2.6627 -177.933 -102.6115 74.4903 131.3199 -51.5783 16.3956 -166.5026 -61.7933 58.2169 178.7954 66.0383 -173.9516 -53.3731 179.5192 -60.4706 60.1079 -46.1849 138.8616 -173.2533 11.7932 70.7557 -104.1978 177.168 -3.2315 0.0489 179.6494 2.7285 -177.3804 179.9231 -0.1859 0.0821 179.9022 -179.5276 0.2925 58.2148 178.1838 -62.2746 -122.1838 -2.2149 117.3267 -179.9315 0.0248 0.1876 -179.8561 -0.0812 179.9206 -179.9001 0.1017 -0.0522 179.9459 179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681033 0.000000 3.438708 2.232110 0.000000 2.807845 2.368908 2.500696 0.000000 2.354453 3.192454 3.227333 1.509479 0.000000 3.641771 3.493020 4.192400 2.529170 1.411085 0.000000 1.376147 4.326439 3.672641 2.567639 1.418247 2.418894 0.000000 2.596111 3.559835 3.003627 1.526825 2.565936 3.804905 3.021778 0.000000 4.153268 4.749060 5.252839 3.825103 2.445415 1.406436 2.779005 4.957570 0.000000 2.442583 5.397984 4.854076 3.861305 2.468650 2.816560 1.402542 4.394259 2.420677 0.000000 3.405095 1.388228 1.204148 1.524018 2.452517 3.285919 3.314935 2.484313 4.511383 4.540054 0.000000 4.885149 3.143336 4.600426 2.937811 2.530767 1.494138 3.807003 4.340460 2.492019 4.309757 3.510188 0.000000 3.691950 5.560734 5.525954 4.339405 2.830035 2.431444 2.408737 5.190863 1.393014 1.395192 5.019372 3.781964 0.000000 1.449750 5.973734 4.442370 4.246901 3.688744 4.840403 2.425797 3.891659 5.049843 2.835579 4.671764 6.190261 4.228361 0.000000 3.841639 2.369833 3.305556 1.126857 2.156908 2.638690 3.436956 2.151456 4.025193 4.597668 2.157592 2.489208 4.816929 5.291200 0.000000 2.114980 3.955454 2.713704 2.189146 2.961513 4.340371 2.984453 1.104242 5.357881 4.341230 2.657832 5.077555 5.355886 3.187323 3.081591 0.000000 2.618643 4.449586 4.010617 2.174429 2.740827 3.891401 2.989449 1.097363 4.886359 4.214105 3.439815 4.548214 5.014900 3.811905 2.602782 1.763825 0.000000 3.644037 3.697892 3.353854 2.183903 3.498273 4.604062 4.103810 1.094474 5.855678 5.477653 2.851271 4.853998 6.214116 4.865716 2.403767 1.774442 1.776284 0.000000 5.240219 5.316848 6.108605 4.689770 3.426761 2.161724 3.866093 5.902725 1.087094 3.402635 5.312948 2.680921 2.150721 6.113064 4.705810 6.377156 5.826287 6.733761 0.000000 2.726193 6.318595 5.491063 4.739314 3.453159 3.900470 2.173229 5.046679 3.399781 1.083941 5.354157 5.393450 2.150748 2.528361 5.555852 4.811942 4.802331 6.140837 4.292132 0.000000 5.167275 3.514778 5.029880 2.994948 2.903461 2.155901 4.217971 4.177742 3.192288 4.841504 3.852824 1.099522 4.414879 6.534565 2.217282 5.085758 4.253591 4.538195 3.382849 5.908402 0.000000 5.778774 3.972978 5.524947 4.023510 3.453720 2.170221 4.586310 5.427802 2.602291 4.817346 4.489624 1.097414 3.992488 7.001945 3.568869 6.144547 5.584524 5.946205 2.325592 5.876387 1.765599 0.000000 5.061219 2.218223 3.988422 2.817678 2.814253 2.158675 4.148491 4.304060 3.270223 4.830728 2.922444 1.106359 4.465208 6.393776 2.383288 4.974628 4.764990 4.686975 3.515965 5.895593 1.774259 1.768313 0.000000 4.587909 6.571374 6.526106 5.429908 3.920571 3.418279 3.398811 6.250948 2.155415 2.153516 6.072056 4.646934 1.090551 4.882934 5.883228 6.376318 6.018659 7.284194 2.476770 2.472475 5.290774 4.660932 5.368547 0.000000 2.096753 6.750637 5.410259 4.826470 4.106657 5.123520 2.770288 4.421779 5.143979 2.824837 5.491388 6.530810 4.173264 1.093072 5.771439 3.876148 4.072573 5.409753 6.164841 2.284096 6.801618 7.281661 6.899448 4.684336 0.000000 2.099104 6.080388 4.479395 4.689816 3.993446 5.001034 2.716561 4.605711 5.057371 2.833404 4.849622 6.375197 4.143968 1.093950 5.767565 3.879095 4.682367 5.587763 6.073069 2.399003 6.884914 7.098645 6.511957 4.687087 1.815027 0.000000 1.985406 6.226319 4.464001 4.543967 4.330079 5.611272 3.257485 3.878758 5.994423 3.890144 4.855162 6.857009 5.274951 1.098091 5.600615 2.974304 3.879695 4.695754 7.073597 3.624170 7.123364 7.750166 6.955461 5.970601 1.807891 1.803769 0.000000 5.310984 0.990943 2.356050 3.267368 4.020586 4.292598 5.028624 4.346585 5.443032 6.045336 1.994657 3.932073 6.211212 6.496757 3.351954 4.580641 5.306582 4.423045 5.961151 6.912922 4.396776 4.628015 2.914261 7.175993 7.356130 6.482296 6.695872 0.000000 0.8274285 0.6876791 0.4446461 -9.94633 -9.92023 -9.90771 -9.90737 -9.89932 -9.89613 -9.88772 -9.87632 -9.86993 -1.02873 -0.97910 -0.93994 -0.78669 -0.73416 -0.69988 -0.67529 -0.63247 -0.61689 -0.60377 -0.55343 -0.52197 -0.51322 -0.47181 -0.45425 -0.43746 -0.42556 -0.41881 -0.40804 -0.40416 -0.38518 -0.37718 -0.36608 -0.36306 -0.34916 -0.34316 -0.33272 -0.32624 -0.31490 -0.30820 -0.29999 -0.29995 -0.27235 -0.27127 -0.25573 -0.23372 -0.21079 -0.18677 -0.04472 -0.02097 -0.01379 0.04456 0.05222 0.09031 0.09441 0.10656 0.10704 0.11765 0.13375 0.14160 0.14461 0.15738 0.16043 0.16538 0.17406 0.18122 0.18577 0.19352 0.19676 0.20112 0.20387 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79772 -18.78580 -18.76048 -10.02839 -9.95826 -9.94633 -9.92023 -9.90771 -9.90737 -9.89932 -9.89613 -9.88772 -9.87632 -9.86993 -1.02873 -0.97910 -0.93994 -0.78669 -0.73416 -0.69988 -0.67529 -0.63247 -0.61689 -0.60377 -0.55343 -0.52197 -0.51322 -0.47181 -0.45425 -0.43746 -0.42556 -0.41881 -0.40804 -0.40416 -0.38518 -0.37718 -0.36608 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85937 0.94139 0.90108 1.15179 1.03334 1.27046 0.35215 0.19830 0.44301 1.13232 0.85942 0.95013 0.87703 1.23156 1.17141 1.06155 0.47942 0.39715 0.27740 1.13245 0.85921 0.97536 0.82235 1.04898 1.14489 1.21920 0.28480 0.31592 0.38906 1.17422 0.81401 0.72041 0.65315 0.87422 0.93423 0.85566 0.03834 0.15195 0.03072 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0.51434 0.24370 0.47476 0.15734 -1.0367 -0.5888 -0.3099 1.2318 -84.2685 -70.8146 -80.0353 2.7717 -1.9482 6.7594 -5.8957 7.5582 -1.6625 2.7717 -1.9482 6.7594 -1.4871 -55.1083 13.5413 11.6639 -1.8513 4.4919 21.6455 5.0351 -7.3046 9.3556 -1514.4882 -1314.9646 -521.7857 -43.9297 -11.5456 -82.1598 -185.3340 82.1354 -167.9893 -440.5818 -344.5721 -285.8522 -37.4106 24.1404 1.0993 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 0 180.11589999999995 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176551 0.000000 3.232380 2.317336 0.000000 2.759226 2.423642 2.490675 0.000000 2.381656 2.858925 3.666911 1.529519 0.000000 3.691239 3.783565 4.920638 2.580080 1.421280 0.000000 1.406452 3.273088 3.975924 2.550381 1.424801 2.448616 0.000000 3.162429 3.774990 2.867973 1.549602 2.556372 3.534009 3.250536 0.000000 4.206585 4.775364 6.083001 3.872370 2.453639 1.420783 2.802914 4.720339 0.000000 2.484593 4.391076 5.353877 3.864460 2.479303 2.852757 1.412266 4.522194 2.446588 0.000000 2.719411 1.404681 1.249063 1.530546 2.560907 3.745838 3.068297 2.528356 4.911653 4.425561 0.000000 4.948438 4.308236 5.379115 3.024024 2.567253 1.521422 3.859654 3.903089 2.537816 4.373670 4.248014 0.000000 3.747592 5.028126 6.263447 4.371704 2.843595 2.462513 2.430690 5.122987 1.408718 1.411977 5.186080 3.843189 0.000000 1.462569 4.260751 4.265690 4.217733 3.730735 4.909980 2.464175 4.487646 5.121387 2.886840 3.983145 6.277843 4.297457 0.000000 3.825537 2.699640 3.033543 1.108190 2.144050 2.641077 3.432542 2.168708 4.053294 4.616877 2.098992 2.491790 4.851712 5.281845 0.000000 2.589433 4.073143 2.971003 2.189293 2.825426 3.987833 3.007538 1.101709 4.965548 4.231142 2.825482 4.674418 5.067250 3.716073 3.087934 0.000000 3.847346 4.598145 3.948916 2.188675 2.795295 3.382075 3.616620 1.104175 4.494687 4.684361 3.484962 3.574405 5.042060 5.143773 2.505445 1.794257 0.000000 3.955477 4.078020 2.676063 2.196527 3.511656 4.458137 4.239588 1.103343 5.727253 5.565413 2.731702 4.586821 6.189932 5.219936 2.512620 1.784333 1.797989 0.000000 5.302034 5.639067 7.039958 4.752758 3.442843 2.176419 3.898642 5.580267 1.095729 3.437569 5.843501 2.721892 2.172876 6.195075 4.745529 5.919240 5.221703 6.548017 0.000000 2.767945 5.053051 5.894223 4.738602 3.472786 3.946535 2.188864 5.278156 3.436470 1.093789 5.106062 5.467340 2.176137 2.575300 5.581932 4.798797 5.506400 6.292594 4.338535 0.000000 5.171544 4.720388 5.322299 2.961965 2.896948 2.192585 4.239290 3.433988 3.296226 4.912076 4.341386 1.106486 4.520460 6.557829 2.353948 4.314883 2.897138 4.007937 3.516203 5.988323 0.000000 5.831076 5.267000 6.471600 4.111192 3.473185 2.170123 4.618606 4.924506 2.609764 4.852675 5.321011 1.102973 4.017384 7.079769 3.585218 5.657587 4.470709 5.626723 2.325575 5.922458 1.782030 0.000000 5.190599 3.821283 5.097826 3.053229 2.915630 2.186506 4.244893 4.178919 3.262425 4.896115 3.970929 1.106763 4.488386 6.547592 2.279425 5.028670 4.077155 4.686686 3.468770 5.970759 1.783054 1.781412 0.000000 4.648769 6.016254 7.314304 5.467275 3.939264 3.453341 3.425095 6.177518 2.175549 2.173071 6.249518 4.712884 1.095677 4.957341 5.928214 6.068583 6.043411 7.255989 2.503439 2.500374 5.418865 4.689465 5.377694 0.000000 2.130469 5.204707 5.118297 4.773093 4.133728 5.176471 2.805048 4.812079 5.205020 2.884833 4.817093 6.596337 4.242615 1.107432 5.846942 3.939158 5.286510 5.624522 6.235355 2.362544 6.817327 7.316380 7.029840 4.765306 0.000000 2.130685 4.306003 4.787136 4.741755 4.079220 5.114932 2.773977 5.292165 5.152401 2.868119 4.386691 6.523333 4.209151 1.107212 5.722697 4.648277 5.945910 6.041588 6.179405 2.384999 6.970613 7.251475 6.715219 4.741901 1.809737 0.000000 2.045403 4.472869 4.019566 4.570832 4.424420 5.722287 3.335480 4.682341 6.095082 3.957374 4.066722 6.989151 5.361324 1.099901 5.644862 3.833502 5.473991 5.218212 7.182939 3.670075 7.179399 7.872073 7.173781 6.052940 1.804985 1.806732 0.000000 3.678056 0.995386 2.378472 3.285688 3.804343 4.767005 4.031273 4.485437 5.700730 5.108388 1.962911 5.279506 5.847071 4.535463 3.565962 4.687282 5.402497 4.637400 6.566317 5.634086 5.678017 6.224734 4.722801 6.790519 5.572193 4.496068 4.557442 0.000000 0.8741388 0.6313293 0.4524951 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6011 LenP2D= 20518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.41D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.079152729110 -652.111767131706 -0.032614402596 -652.296527996956 -0.184760865250 -651.518919300017 0.777608696939 -652.306898987187 -0.787979687170 -652.390661012043 -0.083762024856 -652.391751548987 -0.001090536944 -652.391939802705 -0.000188253718 -652.391999968197 -0.000060165492 -652.392004004999 -0.000004036802 -652.391966974753 0.000037030246 -652.391967152290 -0.000000177537 -652.391967226371 -0.000000074081 -652.391967347891 -0.000000121519 -652.391967367912 -0.000000020021 -652.391967368639 -0.000000000727 -652.391967368677 -0.000000000038 -652.391967368670 0.000000000007 -652.391967369 18 6.500016577976e+02 -3.373009541999e+03 1.146137654233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07865132e-01 -2.31642546e-01 -1.21936407e-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 8 8 8 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 0.006108210 -0.008432702 -0.000071283 -0.011280505 0.027522055 0.008766927 0.041938563 -0.057328689 0.009586846 0.006770589 0.011190564 -0.007740749 -0.011805764 -0.002774274 0.000196118 -0.004245881 0.002766646 0.003116517 -0.000217242 0.006381436 0.000630753 0.012028990 -0.008325093 -0.009743016 -0.004174369 0.001299248 0.001757455 0.001114973 -0.003828442 -0.001077047 -0.029335808 0.044750553 -0.009646046 0.004003771 0.013392661 0.008280724 -0.010710360 -0.006054136 0.001861779 0.011467627 0.006817083 -0.002796119 0.003314384 -0.014147168 0.006544186 -0.001496601 0.005692573 -0.000069649 -0.002304994 0.001003622 -0.003378160 0.003147963 0.008460762 -0.000124035 -0.003843978 0.003263451 0.002175680 0.000346046 -0.006235974 -0.001618474 0.001222971 0.004150944 -0.003897769 -0.005210526 -0.001869174 0.000037668 -0.000680326 0.000825419 -0.002669020 -0.003089416 -0.002134282 0.000532940 -0.004645557 -0.006726366 -0.005131074 -0.001856507 -0.006702435 0.004883373 0.000265553 -0.008237504 -0.001547521 0.003168194 -0.004720778 0.001138996 0.057328689 0.011643096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.411719119905 -652.411730292741 -0.000011172835 -652.411729502104 0.000000790636 -652.411730408926 -0.000000906822 -652.411730431806 -0.000000022880 -652.411730434455 -0.000000002650 -652.411730434770 -0.000000000315 -652.411730434808 -0.000000000038 -652.411730434799 0.000000000009 -652.411730435 9 6.492362508293e+02 -3.357240508626e+03 1.138714053740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798179 -18.793395 -18.754589 -10.027127 -9.961004 -9.952163 -9.923272 -9.915162 -9.911899 -9.904722 -9.902646 -9.895367 -9.893238 -9.879580 -1.004862 -0.969071 -0.924013 -0.781643 -0.728319 -0.698707 -0.671307 -0.629453 -0.620410 -0.601220 -0.547677 -0.525486 -0.511736 -0.470858 -0.451987 -0.438699 -0.414812 -0.409588 -0.401962 -0.398096 -0.384790 -0.376858 -0.372747 -0.357926 -0.346921 -0.339740 -0.337328 -0.326008 -0.318380 -0.313690 -0.305753 -0.299886 -0.274146 -0.271302 -0.262501 -0.225991 -0.210823 -0.190359 -0.040306 -0.031650 -0.021812 0.037661 0.049236 0.086135 0.088969 0.094100 0.101061 0.121924 0.127262 0.139330 0.143305 0.148406 0.150339 0.158936 0.163902 0.166678 0.178926 0.182718 0.186829 0.190250 0.201834 0.209368 0.221853 0.230226 0.232565 0.249711 0.254312 0.262181 0.277477 0.288162 0.298146 0.302039 0.308889 0.325003 0.331076 0.339152 0.352890 0.360238 0.374452 0.377309 0.383846 0.396162 0.407170 0.414292 0.417880 0.423675 0.433564 0.438621 0.448589 0.471215 0.489041 0.496140 0.504361 0.518176 0.534563 0.550785 0.571651 0.591815 0.619055 0.623115 0.647376 0.655799 0.674890 0.727734 0.730756 0.781956 0.785683 0.807038 0.816439 0.834782 0.863118 0.873492 0.898631 0.912212 0.923593 0.941591 0.970540 1.000521 1.030603 1.037907 1.048882 1.056177 1.079477 1.099569 1.115094 1.121749 1.143829 1.152216 1.185393 1.193355 1.210182 1.227139 1.259612 1.292915 1.371186 1.449102 1.486382 1.663797 1.741429 1.802704 22.304009 22.457355 22.514185 22.561584 22.601720 22.619084 22.638763 22.674639 22.698194 22.723781 22.808802 41.480144 41.558838 41.568646 29.115973 29.116271 29.116858 15.957410 15.955040 15.958279 15.956210 15.955661 15.953867 15.955635 15.954201 15.954795 15.955740 15.956682 2.505027 2.536237 2.858198 1.521109 1.479175 1.574126 1.625491 1.638250 1.479999 1.578987 1.624595 1.543589 1.656468 1.367554 1.308685 1.483014 1.182629 1.577592 2.035548 1.327624 1.314561 1.263193 1.101009 1.443792 1.310950 1.453694 1.484836 1.380498 1.353830 1.338242 1.662347 1.593754 1.891595 1.573809 2.382606 2.138319 1.488236 1.676334 1.962184 1.801297 1.601022 1.756174 1.649144 1.157601 1.301941 1.548543 1.272788 1.122427 1.318559 1.083582 1.651114 1.366870 1.338994 1.515976 1.231853 1.131519 1.477003 1.437828 1.481607 1.344042 1.354069 1.506138 1.376678 1.178740 1.915533 1.468541 1.256726 1.289027 1.609038 1.422714 1.883457 1.367159 1.528263 1.801028 1.603487 1.406780 1.971646 1.943526 1.948122 1.775944 1.526750 2.173306 1.823986 1.833658 1.788634 2.197113 1.880398 2.000024 2.223732 2.021115 2.129039 2.589893 1.834751 2.318790 2.067379 2.306739 2.056157 2.018141 2.578070 3.342991 1.985522 2.302148 2.407264 2.657253 2.350464 2.606591 2.624836 2.682240 2.873493 2.668014 2.812165 2.934966 3.024126 2.933587 2.898626 2.986953 2.950653 2.939396 2.840932 2.656312 2.595083 2.648171 2.746737 2.806262 2.660994 2.618987 2.685666 2.696110 2.853825 2.773578 2.854488 2.822972 3.009051 2.769416 2.973476 2.919941 3.134611 4.930004 5.221235 5.462580 57.410093 57.399471 57.390489 57.408550 57.408322 57.401755 57.394706 57.386934 57.397993 57.398888 57.388360 105.853192 105.841285 105.840919 6.492362508293D+02 PT2557.400S Mon Mar 5 15:39:59 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 O O O 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 -0.283160 -0.437408 -0.192225 -0.246923 0.138020 0.387487 0.243355 -0.739301 -0.466966 -0.394019 0.167957 -0.884713 -0.227750 -0.537640 0.256043 0.270239 0.221625 0.211326 0.238595 0.243928 0.228696 0.231003 0.287028 0.225172 0.219617 0.230149 0.241962 0.367901 0.00000 -9.95216 -9.92327 -9.91516 -9.91190 -9.90472 -9.90265 -9.89537 -9.89324 -9.87958 -1.00486 -0.96907 -0.92401 -0.78164 -0.72832 -0.69871 -0.67131 -0.62945 -0.62041 -0.60122 -0.54768 -0.52549 -0.51174 -0.47086 -0.45199 -0.43870 -0.41481 -0.40959 -0.40196 -0.39810 -0.38479 -0.37686 -0.37275 -0.35793 -0.34692 -0.33974 -0.33733 -0.32601 -0.31838 -0.31369 -0.30575 -0.29989 -0.27415 -0.27130 -0.26250 -0.22599 -0.21082 -0.19036 -0.04031 -0.03165 -0.02181 0.03766 0.04924 0.08614 0.08897 0.09410 0.10106 0.12192 0.12726 0.13933 0.14330 0.14841 0.15034 0.15894 0.16390 0.16668 0.17893 0.18272 0.18683 0.19025 0.20183 0.20937 0.22185 0.23023 0.23256 0.24971 0.25431 0.26218 0.27748 0.28816 0.29815 0.30204 0.30889 0.32500 0.33108 0.33915 0.35289 0.36024 0.37445 0.37731 0.38385 0.39616 0.40717 0.41429 0.41788 0.42367 0.43356 0.43862 0.44859 0.47121 0.48904 0.49614 0.50436 0.51818 0.53456 0.55079 0.57165 0.59182 0.61905 0.62311 0.64738 0.65580 0.67489 0.72773 0.73076 0.78196 0.78568 0.80704 0.81644 0.83478 0.86312 0.87349 0.89863 0.91221 0.92359 0.94159 0.97054 1.00052 1.03060 1.03791 1.04888 1.05618 1.07948 1.09957 1.11509 1.12175 1.14383 1.15222 1.18539 1.19336 1.21018 1.22714 1.25961 1.29291 1.37119 1.44910 1.48638 1.66380 1.74143 1.80270 22.30401 22.45736 22.51419 22.56158 22.60172 22.61908 22.63876 22.67464 22.69819 22.72378 22.80880 41.48014 41.55884 41.56865 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79818 -18.79340 -18.75459 -10.02713 -9.96100 -9.95216 -9.92327 -9.91516 -9.91190 -9.90472 -9.90265 -9.89537 -9.89324 -9.87958 -1.00486 -0.96907 -0.92401 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85939 0.94003 0.91308 1.10826 1.02377 1.30396 0.32945 0.20754 0.47728 1.13238 0.85934 0.95483 0.89145 1.17624 1.24000 1.02564 0.39469 0.48354 0.25705 1.13253 0.85915 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0.50916 0.25572 0.51692 0.25211 0.51575 0.24597 0.50917 0.25960 0.51216 0.25405 0.50787 0.25174 0.51625 0.26084 0.51180 0.26735 0.51150 0.26676 0.51243 0.23824 0.47523 0.15485 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 O O O 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 -0.295066 -0.415151 -0.231690 -0.295223 0.247634 0.321452 0.242367 -0.710155 -0.442092 -0.386894 0.176477 -0.851391 -0.232462 -0.536533 0.251378 0.252320 0.210469 0.235119 0.230974 0.238283 0.231231 0.233793 0.240390 0.222913 0.220855 0.221745 0.249332 0.369923 0.00000 -7.12078701e-01 -5.29231204e-01 1.59224551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8099 -1.3452 0.4047 2.2911 -88.2765 -67.6439 -82.5404 -3.5567 3.4409 0.9030 -8.7896 11.8430 -3.0534 -3.5567 3.4409 0.9030 -49.0900 -38.3198 11.2536 4.2774 -13.5528 20.5529 25.6958 -5.5432 -4.9076 -1.8653 -1861.8970 -1199.4921 -410.8088 -31.3064 35.5615 -17.7386 -25.7843 66.6816 -51.5283 -476.5847 -340.9872 -288.7703 -11.8304 -2.0574 -8.0715 0 -652.4117304 3.636E-9 1.966E-5 -6.534833,8.8049915,-2.2701585,-2.6443174,2.5582552,0.6713571 C01 [X(C11H14O3)] -0.7120787 -0.5292312 0.1592246 @ -0.000007770 -0.000028596 -0.000000982 -0.000010852 -0.000002975 0.000095882 -0.000033064 -0.000012323 0.000028273 0.000003806 0.000062140 -0.000046196 -0.000013178 -0.000055485 -0.000000313 0.000001739 0.000014171 0.000001043 0.000011664 0.000016678 -0.000011945 -0.000010682 -0.000005472 0.000040958 0.000003584 0.000001201 0.000002271 -0.000005788 0.000007466 0.000003440 0.000044377 0.000009502 -0.000055539 -0.000005431 0.000011383 -0.000015892 -0.000000830 -0.000006882 -0.000005807 -0.000010219 0.000014181 0.000001326 0.000005484 -0.000018973 -0.000002657 0.000007240 -0.000002546 -0.000002525 0.000013279 -0.000005780 -0.000013349 0.000007756 0.000010078 -0.000004020 -0.000002467 0.000006596 -0.000012999 0.000002504 -0.000002558 -0.000000615 0.000008603 0.000002661 0.000001385 -0.000004144 -0.000000452 -0.000023205 -0.000002344 -0.000004957 -0.000000719 -0.000000957 0.000003854 -0.000007661 -0.000001988 -0.000002241 0.000004859 -0.000002765 -0.000002217 0.000008118 0.000000531 -0.000000944 0.000009783 0.000001911 -0.000007512 0.000007085 180.11589999999995 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265134 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27601.inp" -scrdir="/scratch/" chk=000265134-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 000265134 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 16 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000112 0.000037 0.016581 0.005111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.008472e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.8784368316 168 392 168 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 28 28 28 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 0 180.11589999999995 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176551 0.000000 3.232380 2.317336 0.000000 2.759226 2.423642 2.490675 0.000000 2.381657 2.858926 3.666912 1.529520 0.000000 3.691239 3.783565 4.920639 2.580080 1.421279 0.000000 1.406452 3.273088 3.975924 2.550381 1.424801 2.448616 0.000000 3.162430 3.774991 2.867974 1.549602 2.556372 3.534009 3.250537 0.000000 4.206586 4.775365 6.083002 3.872371 2.453639 1.420784 2.802915 4.720339 0.000000 2.484593 4.391076 5.353877 3.864460 2.479302 2.852758 1.412266 4.522194 2.446589 0.000000 2.719410 1.404681 1.249063 1.530546 2.560907 3.745837 3.068297 2.528356 4.911653 4.425560 0.000000 4.948439 4.308236 5.379116 3.024025 2.567253 1.521422 3.859654 3.903090 2.537816 4.373670 4.248014 0.000000 3.747592 5.028126 6.263447 4.371704 2.843595 2.462513 2.430690 5.122987 1.408718 1.411978 5.186079 3.843188 0.000000 1.462569 4.260751 4.265690 4.217733 3.730735 4.909981 2.464175 4.487646 5.121387 2.886840 3.983145 6.277844 4.297457 0.000000 3.825537 2.699640 3.033543 1.108190 2.144050 2.641076 3.432542 2.168709 4.053294 4.616877 2.098991 2.491791 4.851711 5.281845 0.000000 2.589433 4.073143 2.971003 2.189294 2.825426 3.987833 3.007538 1.101710 4.965549 4.231142 2.825482 4.674419 5.067250 3.716073 3.087935 0.000000 3.847346 4.598145 3.948917 2.188675 2.795295 3.382075 3.616620 1.104174 4.494687 4.684361 3.484961 3.574406 5.042059 5.143773 2.505445 1.794257 0.000000 3.955477 4.078020 2.676063 2.196527 3.511657 4.458138 4.239588 1.103343 5.727254 5.565413 2.731702 4.586822 6.189932 5.219936 2.512621 1.784333 1.797990 0.000000 5.302035 5.639067 7.039959 4.752759 3.442843 2.176420 3.898643 5.580267 1.095729 3.437569 5.843501 2.721892 2.172876 6.195075 4.745529 5.919241 5.221703 6.548018 0.000000 2.767945 5.053052 5.894224 4.738602 3.472785 3.946535 2.188864 5.278157 3.436470 1.093789 5.106061 5.467340 2.176137 2.575301 5.581932 4.798797 5.506400 6.292594 4.338535 0.000000 5.171544 4.720388 5.322298 2.961964 2.896948 2.192585 4.239290 3.433988 3.296227 4.912076 4.341385 1.106487 4.520460 6.557829 2.353948 4.314882 2.897137 4.007937 3.516204 5.988323 0.000000 5.831077 5.267001 6.471601 4.111193 3.473185 2.170123 4.618606 4.924507 2.609765 4.852676 5.321011 1.102972 4.017384 7.079769 3.585218 5.657587 4.470709 5.626724 2.325576 5.922458 1.782031 0.000000 5.190599 3.821283 5.097826 3.053229 2.915630 2.186506 4.244894 4.178920 3.262426 4.896116 3.970929 1.106763 4.488386 6.547593 2.279425 5.028671 4.077156 4.686687 3.468771 5.970759 1.783055 1.781413 0.000000 4.648770 6.016255 7.314305 5.467275 3.939264 3.453341 3.425096 6.177519 2.175549 2.173072 6.249518 4.712884 1.095678 4.957342 5.928214 6.068584 6.043411 7.255989 2.503439 2.500375 5.418865 4.689465 5.377695 0.000000 2.130469 5.204707 5.118297 4.773092 4.133728 5.176471 2.805047 4.812079 5.205019 2.884832 4.817092 6.596337 4.242615 1.107432 5.846941 3.939157 5.286510 5.624522 6.235354 2.362544 6.817326 7.316380 7.029839 4.765307 0.000000 2.130684 4.306004 4.787136 4.741755 4.079219 5.114932 2.773977 5.292165 5.152401 2.868119 4.386690 6.523333 4.209151 1.107212 5.722696 4.648276 5.945909 6.041588 6.179405 2.384999 6.970612 7.251475 6.715219 4.741901 1.809737 0.000000 2.045403 4.472869 4.019566 4.570832 4.424420 5.722287 3.335479 4.682341 6.095082 3.957374 4.066722 6.989151 5.361324 1.099901 5.644861 3.833502 5.473991 5.218211 7.182939 3.670076 7.179399 7.872073 7.173781 6.052941 1.804986 1.806732 0.000000 3.678056 0.995386 2.378472 3.285687 3.804343 4.767004 4.031273 4.485437 5.700729 5.108387 1.962911 5.279506 5.847070 4.535463 3.565961 4.687282 5.402496 4.637400 6.566317 5.634086 5.678017 6.224734 4.722800 6.790519 5.572192 4.496067 4.557442 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:12,8,14,13,9,10,6,4,7,5,11,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s6;s7;s2s3s4;s6;s9s10;s1;s4;s8;s8;s8;s9;s10;s12;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8741387 0.6313293 0.4524951 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= 6328 NPrTT= 32214 LenC2= 6011 LenP2D= 20518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.41D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.107632068351 -652.101647410718 0.005984657633 -652.289046916269 -0.187399505552 -651.660430686708 0.628616229561 -652.355660784177 -0.695230097469 -652.410128959346 -0.054468175169 -652.411592323902 -0.001463364556 -652.411659091238 -0.000066767336 -652.411668229238 -0.000009138000 -652.411742852546 -0.000074623308 -652.411742754156 0.000000098391 -652.411743113555 -0.000000359399 -652.411743192545 -0.000000078990 -652.411743213690 -0.000000021146 -652.411743214694 -0.000000001004 -652.411743214705 -0.000000000011 -652.411743214708 -0.000000000003 -652.411743215 17 6.492361868126e+02 -3.357240333902e+03 1.138713967043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.69D+02 8.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.01D+02 1.88D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.00D-01 5.56D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.82D-04 1.06D-03. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.71D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.13D-12 9.56D-08. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.81D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.166 5.335 138.257 8.556 -2.638 87.868 289.098 11.773 246.806 29.959 -2.838 141.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.300S Mon Mar 5 15:45:38 2018 -18.79818 -18.79340 -18.75459 -10.02713 -9.96101 -9.95216 -9.92327 -9.91516 -9.91189 -9.90472 -9.90265 -9.89537 -9.89324 -9.87958 -1.00486 -0.96907 -0.92401 -0.78165 -0.72832 -0.69871 -0.67131 -0.62945 -0.62041 -0.60122 -0.54768 -0.52549 -0.51174 -0.47086 -0.45199 -0.43870 -0.41481 -0.40959 -0.40196 -0.39809 -0.38479 -0.37686 -0.37275 -0.35793 -0.34692 -0.33974 -0.33733 -0.32601 -0.31838 -0.31369 -0.30575 -0.29989 -0.27415 -0.27130 -0.26250 -0.22599 -0.21082 -0.19036 -0.04031 -0.03165 -0.02181 0.03766 0.04924 0.08613 0.08896 0.09410 0.10106 0.12192 0.12726 0.13933 0.14330 0.14841 0.15034 0.15894 0.16390 0.16670 0.17892 0.18272 0.18682 0.19024 0.20183 0.20937 0.22182 0.23025 0.23257 0.24971 0.25433 0.26217 0.27745 0.28816 0.29817 0.30206 0.30889 0.32503 0.33108 0.33913 0.35286 0.36024 0.37445 0.37728 0.38383 0.39614 0.40718 0.41433 0.41788 0.42369 0.43356 0.43862 0.44857 0.47117 0.48904 0.49611 0.50435 0.51815 0.53455 0.55078 0.57166 0.59181 0.61906 0.62312 0.64740 0.65578 0.67491 0.72772 0.73077 0.78194 0.78568 0.80705 0.81645 0.83477 0.86311 0.87348 0.89863 0.91219 0.92359 0.94158 0.97054 1.00052 1.03061 1.03791 1.04892 1.05617 1.07947 1.09957 1.11510 1.12175 1.14384 1.15224 1.18545 1.19335 1.21016 1.22713 1.25960 1.29292 1.37118 1.44911 1.48639 1.66375 1.74142 1.80270 22.30401 22.45735 22.51418 22.56159 22.60172 22.61908 22.63876 22.67464 22.69819 22.72378 22.80881 41.48014 41.55884 41.56864 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 O O O 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 -0.295015 -0.415150 -0.231634 -0.295294 0.247797 0.321302 0.241975 -0.710221 -0.442076 -0.386773 0.176401 -0.851344 -0.232394 -0.536370 0.251366 0.252347 0.210484 0.235130 0.230984 0.238346 0.231241 0.233796 0.240390 0.222912 0.220852 0.221725 0.249288 0.369938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.295015 -0.045212 -0.231634 -0.043927 0.247797 0.321302 0.241975 -0.012261 -0.211093 -0.148427 0.176401 -0.145917 -0.009482 0.155494 0.00000 -7.01569053e-01 5.23581254e-01 -2.14201409e-01 1.53166472e+02 5.33510660e+00 1.38256616e+02 8.55555370e+00 -2.63771338e+00 8.78677546e+01 -8.1836 -4.7125 -0.0008 -0.0006 0.0006 11.5396 46.9395 66.4678 77.8892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9108 66.4625 77.8824 86.0000 132.5295 170.7419 175.3674 194.3528 203.0931 217.6952 244.1776 260.7754 305.9406 338.2891 353.6661 441.4648 456.6263 496.2367 521.7182 550.5211 562.9916 573.2366 600.1753 649.2359 711.4790 742.8532 775.5084 784.2517 831.8865 869.1413 882.2986 961.2198 987.0107 988.7724 1025.5797 1041.4575 1062.2290 1069.6765 1098.4676 1113.3043 1118.1167 1154.5903 1181.6520 1198.4155 1237.6280 1258.4272 1265.6447 1282.4584 1316.8576 1384.9454 1385.3173 1399.6660 1430.3065 1449.4092 1462.3083 1462.9761 1467.3716 1473.9211 1476.7301 1482.4368 1488.6372 1592.4097 1609.1508 1661.4349 2961.0106 2972.7214 2996.9276 2999.5748 3048.6592 3049.4772 3084.3131 3095.5274 3114.0281 3125.0669 3125.7715 3145.8316 3167.1375 3517.0204 4.1874 8.5446 3.0096 5.4360 3.9352 3.3761 1.1519 1.1084 1.5056 2.6299 2.5922 1.8369 4.7760 3.8800 3.6719 3.6040 4.1129 3.9319 5.3302 3.5469 3.2620 3.6105 1.8223 2.7317 4.6708 1.9663 2.3205 2.9120 2.9400 1.3624 3.6958 1.3160 2.2493 1.8623 2.6971 1.5759 1.9270 3.1926 1.6330 1.2683 2.3648 1.3652 1.2711 2.1992 2.1321 1.6504 2.3183 1.6182 1.9845 1.6352 2.0252 1.4027 1.3385 1.5820 1.4266 1.5265 1.0539 1.0615 1.0577 1.0947 1.3241 6.3754 7.1802 8.8156 1.0327 1.0379 1.0686 1.0463 1.0978 1.1039 1.0977 1.1007 1.1001 1.0930 1.0928 1.0929 1.0969 1.0639 0.0054 0.0222 0.0108 0.0237 0.0407 0.0580 0.0209 0.0247 0.0366 0.0734 0.0911 0.0736 0.2634 0.2616 0.2706 0.4138 0.5053 0.5705 0.8548 0.6334 0.6092 0.6990 0.3867 0.6784 1.3930 0.6393 0.8222 1.0552 1.1988 0.6064 1.6951 0.7164 1.2911 1.0727 1.6714 1.0071 1.2811 2.1523 1.1609 0.9262 1.7419 1.0723 1.0457 1.8610 1.9242 1.5399 2.1879 1.5681 2.0276 1.8479 2.2899 1.6191 1.6134 1.9581 1.7973 1.9249 1.3370 1.3587 1.3590 1.4174 1.7288 9.5251 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