Gaussian 09 GINC-KIMIK2074 CBGUSER 000283227 EM64L-G09RevD.01 30-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 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27175.inp" -scrdir="/scratch/" chk=000283227.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 000283227 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 9 5 7 6 8 10 12 11 13 9 20 9 21 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.3977 1.3977 1.214 1.4733 1.3452 1.4733 1.3452 1.405 1.4045 1.405 1.4045 1.475 1.0897 1.475 1.0897 1.3967 1.0908 1.3967 1.0909 1.3967 1.0906 1.3967 1.0906 1.3992 1.0897 1.3992 1.0897 1.3989 1.0893 1.3989 1.0893 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 6 3 3 10 4 4 11 3 3 9 4 4 9 2 2 7 5 5 14 6 6 15 5 5 16 6 6 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 7 7 6 8 8 10 12 12 11 13 13 9 20 20 9 21 21 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 118.1339 109.0646 122.4088 128.5264 109.0649 122.4083 128.5267 119.6065 120.3455 120.0478 119.6068 120.3457 120.0472 121.7673 122.3956 115.8341 121.7678 122.3957 115.8335 123.246 123.246 113.508 119.7296 120.165 120.105 119.7299 120.1651 120.1045 119.8425 119.7135 120.4439 119.8429 119.7133 120.4437 120.1856 119.8148 119.9995 120.1857 119.8148 119.9995 120.0887 119.8918 120.0195 120.0886 119.8917 120.0197 120.104 119.9325 119.9634 120.1039 119.9325 119.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 7 6 8 10 12 10 12 9 20 9 20 11 13 11 13 9 21 9 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 2 8 2 8 2 7 2 7 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 179.9995 0.0964 179.9997 -0.0969 143.6001 -36.594 -36.5044 143.3014 -0.5131 178.8323 179.6039 -1.0506 -143.6283 36.5652 36.476 -143.3306 0.5141 -178.8315 -179.6025 1.0518 179.3527 -0.8988 -0.4538 179.2947 -179.3323 0.7925 0.4727 -179.4025 -179.3535 0.8983 0.4536 -179.2946 179.3333 -0.7919 -0.4724 179.4025 -179.1781 0.8457 1.436 -178.5402 179.1775 -0.8462 -1.4363 178.5399 0.1454 -179.908 -179.6032 0.3433 -0.1455 179.9079 179.6029 -0.3437 -0.1826 179.8308 179.6916 -0.2949 0.1824 -179.8312 -179.6915 0.2949 0.1444 -179.9234 -179.8021 0.1301 -0.1443 179.9238 179.8022 -0.1297 -0.1257 179.9421 179.8608 -0.0714 0.1258 -179.9423 -179.8606 0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8483 LenP2D= 27816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.01118 0.01258 0.01746 0.01789 0.01805 0.01856 0.01979 0.02015 0.02037 0.02066 0.02072 0.02082 0.02086 0.02101 0.02102 0.02104 0.02106 0.02110 0.02113 0.02118 0.02120 0.02125 0.02142 0.02153 0.02317 0.02451 0.04077 0.12385 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16088 0.21929 0.22000 0.22000 0.22030 0.23455 0.23473 0.23493 0.23672 0.25000 0.25000 0.25000 0.25101 0.26073 0.30892 0.33153 0.34651 0.34715 0.34741 0.34764 0.34821 0.34834 0.34841 0.34844 0.34850 0.34875 0.34889 0.35124 0.35347 0.35396 0.36567 0.41461 0.41631 0.41717 0.41866 0.45019 0.45098 0.45101 0.45358 0.45525 0.45826 0.45873 0.45890 0.46170 0.50578 0.52715 0.57561 0.83534 RFO step: Lambda=-2.66551905D-08. 1 2 3 0.00217691 0.00000196 0.00000000 0.00000111 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66316 2.66316 2.41681 2.79632 2.60005 2.79632 2.60006 2.68927 2.68753 2.68927 2.68753 2.77792 2.06359 2.77792 2.06359 2.66130 2.06824 2.66130 2.06824 2.66465 2.06499 2.66465 2.06499 2.67446 2.06974 2.67446 2.06974 2.67115 2.06999 2.67115 2.06999 2.06991 2.06991 2.10309 1.96005 2.09854 2.22460 1.96004 2.09854 2.22460 2.10564 2.10671 2.07084 2.10564 2.10671 2.07084 2.13531 2.10585 2.04202 2.13531 2.10584 2.04203 2.14380 2.14380 1.99558 2.10459 2.10089 2.07770 2.10459 2.10090 2.07769 2.10499 2.08173 2.09647 2.10499 2.08173 2.09647 2.10075 2.08742 2.09501 2.10075 2.08742 2.09502 2.10000 2.08840 2.09478 2.10001 2.08840 2.09478 2.08520 2.09815 2.09983 2.08520 2.09815 2.09984 3.14159 0.00010 3.14156 -0.00009 3.09914 -0.04237 -0.04256 3.09911 -0.00120 3.13696 3.14051 -0.00451 -3.10019 0.04131 0.04147 -3.10022 0.00117 -3.13707 -3.14049 0.00445 3.13988 -0.00518 -0.00179 3.13633 -3.13991 0.00102 0.00176 -3.14050 -3.13992 0.00505 0.00177 -3.13645 3.13994 -0.00107 -0.00175 3.14043 -3.14081 0.00211 0.00410 -3.13617 3.14082 -0.00209 -0.00400 3.13627 0.00062 3.14076 -3.13755 0.00260 -0.00060 -3.14078 3.13766 -0.00252 -0.00056 3.14099 -3.14148 0.00007 0.00056 -3.14102 3.14157 -0.00002 0.00062 3.14118 -3.13952 0.00104 -0.00062 -3.14119 3.13955 -0.00101 -0.00065 -3.14121 3.14098 0.00042 0.00064 3.14121 -3.14096 -0.00040 -0.00003 -0.00003 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00012 0.00013 0.00003 0.00001 -0.00008 0.00006 -0.00003 -0.00001 0.00008 -0.00005 0.00004 -0.00006 -0.00006 0.00017 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00012 -0.00002 -0.00012 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00006 0.00012 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00006 -0.00001 0.00231 0.00212 0.00235 0.00217 -0.00004 0.00018 -0.00009 0.00013 -0.00255 -0.00237 -0.00261 -0.00243 0.00003 -0.00021 0.00009 -0.00015 0.00002 0.00013 0.00020 0.00031 -0.00002 -0.00003 -0.00020 -0.00021 -0.00003 -0.00016 -0.00021 -0.00034 0.00003 0.00002 0.00020 0.00019 0.00025 0.00005 0.00004 -0.00015 -0.00024 -0.00005 -0.00001 0.00018 -0.00011 0.00007 -0.00022 -0.00004 0.00011 -0.00007 0.00024 0.00006 0.00009 0.00009 0.00011 0.00010 -0.00009 -0.00010 -0.00009 -0.00009 0.00000 0.00009 -0.00018 -0.00008 0.00000 -0.00009 0.00018 0.00009 0.00001 -0.00009 0.00001 -0.00008 -0.00001 0.00009 -0.00001 0.00009 2.66310 2.66310 2.41698 2.79629 2.60008 2.79629 2.60008 2.68926 2.68753 2.68926 2.68753 2.77780 2.06357 2.77780 2.06357 2.66128 2.06824 2.66128 2.06824 2.66462 2.06498 2.66462 2.06498 2.67444 2.06973 2.67444 2.06973 2.67114 2.06999 2.67114 2.06999 2.06990 2.06990 2.10316 1.96004 2.09850 2.22464 1.96004 2.09850 2.22464 2.10565 2.10672 2.07082 2.10565 2.10671 2.07082 2.13525 2.10586 2.04207 2.13525 2.10586 2.04208 2.14374 2.14374 1.99570 2.10460 2.10092 2.07766 2.10460 2.10092 2.07766 2.10500 2.08170 2.09649 2.10500 2.08169 2.09649 2.10075 2.08744 2.09500 2.10075 2.08744 2.09500 2.10001 2.08841 2.09477 2.10001 2.08841 2.09477 2.08519 2.09814 2.09985 2.08519 2.09814 2.09985 -3.14154 0.00012 3.14150 -0.00010 3.10145 -0.04025 -0.04021 3.10128 -0.00124 3.13714 3.14043 -0.00438 -3.10274 0.03894 0.03886 -3.10265 0.00120 -3.13728 -3.14040 0.00431 3.13991 -0.00505 -0.00159 3.13665 -3.13993 0.00098 0.00157 -3.14071 -3.13995 0.00489 0.00156 -3.13678 3.13996 -0.00106 -0.00155 3.14062 -3.14056 0.00216 0.00414 -3.13632 3.14058 -0.00214 -0.00402 3.13645 0.00051 3.14083 -3.13777 0.00255 -0.00049 -3.14085 3.13790 -0.00247 -0.00047 3.14108 -3.14137 0.00018 0.00047 -3.14112 3.14148 -0.00010 0.00062 3.14127 -3.13970 0.00096 -0.00062 -3.14128 3.13974 -0.00092 -0.00064 -3.14129 3.14100 0.00034 0.00063 3.14129 -3.14097 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000011 0.009940 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.375228e-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 R33 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 9 5 7 6 8 10 12 11 13 9 20 9 21 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.4093 1.4093 1.2789 1.4797 1.3759 1.4797 1.3759 1.4231 1.4222 1.4231 1.4222 1.47 1.092 1.47 1.092 1.4083 1.0945 1.4083 1.0945 1.4101 1.0927 1.4101 1.0927 1.4153 1.0953 1.4153 1.0953 1.4135 1.0954 1.4135 1.0954 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 5 1 1 6 3 3 10 4 4 11 3 3 9 4 4 9 2 2 7 5 5 14 6 6 15 5 5 16 6 6 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 7 7 6 8 8 10 12 12 11 13 13 9 20 20 9 21 21 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 120.4982 112.3023 120.2374 127.4603 112.3022 120.2375 127.4603 120.644 120.7055 118.6505 120.6443 120.7054 118.6503 122.3443 120.6562 116.9992 122.3442 120.656 116.9996 122.8308 122.8309 114.3383 120.5842 120.3723 119.0433 120.5844 120.3726 119.0428 120.6069 119.2745 120.1187 120.6069 119.2742 120.1189 120.364 119.6005 120.0354 120.364 119.6005 120.0355 120.3213 119.6565 120.0221 120.3215 119.6565 120.0221 119.4731 120.2152 120.3117 119.473 120.2153 120.3117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 3 3 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 7 6 8 10 12 10 12 9 20 9 20 11 13 11 13 9 21 9 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 2 8 2 8 2 7 2 7 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 -180.0001 0.0059 179.9982 -0.0051 177.5678 -2.4275 -2.4388 177.566 -0.0688 179.7344 179.9382 -0.2586 -177.6276 2.367 2.3759 -177.6295 0.0672 -179.7411 -179.9366 0.2551 179.902 -0.2969 -0.1026 179.6985 -179.9036 0.0583 0.101 -179.9371 -179.904 0.2896 0.1013 -179.7051 179.9051 -0.0616 -0.1003 179.9331 -179.955 0.1208 0.235 -179.6892 179.9558 -0.12 -0.2294 179.6949 0.0353 179.9526 -179.7685 0.1488 -0.0342 -179.9534 179.7748 -0.1445 -0.0321 179.9657 -179.9936 0.0042 0.0321 -179.9672 179.9984 -0.0009 0.0355 179.9764 -179.8815 0.0595 -0.0357 -179.9769 179.8832 -0.058 -0.037 -179.9779 179.9652 0.0243 0.0368 179.9779 -179.9639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085877 0.000000 1.397719 3.574471 0.000000 1.397719 3.574475 2.397839 0.000000 2.338703 4.902234 1.473313 3.651385 0.000000 2.338703 4.902232 3.651383 1.473307 4.655009 0.000000 2.403913 2.369151 1.345245 2.779474 2.539562 4.234840 0.000000 2.403908 2.369149 2.779465 1.345247 4.234835 2.539561 2.467122 0.000000 2.871871 1.214035 2.464652 2.464658 3.876872 3.876872 1.474981 1.474979 0.000000 3.566562 5.361441 2.487957 4.788822 1.404982 5.871753 3.092761 5.176081 4.528528 0.000000 3.566695 5.361320 4.788934 2.487956 5.871937 1.404981 5.176120 3.092645 4.528459 6.982713 0.000000 2.758585 6.001693 2.496841 4.123449 1.404523 4.783120 3.707783 4.982710 4.907367 2.433688 6.105988 0.000000 2.758414 6.001806 4.123320 2.496836 4.782896 1.404521 4.982685 3.707887 4.907438 6.105554 2.433679 4.490751 0.000000 4.694255 6.732850 3.768606 6.009039 2.423028 6.956884 4.460480 6.514215 5.910453 1.396711 8.108359 2.800914 6.990674 0.000000 4.694351 6.732755 6.009124 3.768603 6.957032 2.423028 6.514244 4.460403 5.910401 8.108289 1.396708 6.991118 2.800905 9.136008 0.000000 4.117230 7.251504 3.775266 5.496174 2.424020 6.070463 4.905931 6.362739 6.204865 2.803080 7.370350 1.396716 5.641892 2.424460 8.165223 0.000000 4.117110 7.251601 5.496073 3.775263 6.070278 2.424022 6.362719 4.906015 6.204924 7.369914 2.803075 5.641970 1.396715 8.164774 2.424456 6.653804 0.000000 4.915396 7.565766 4.270232 6.305320 2.796973 7.043071 5.209793 7.020397 6.627638 2.423553 8.279501 2.422161 6.795016 1.399156 9.163041 1.398904 7.853475 0.000000 4.915391 7.565774 6.305315 4.270230 7.043062 2.796976 7.020403 5.209802 6.627644 8.279240 2.423550 6.795310 2.422155 9.162811 1.399155 7.853737 1.398902 8.975647 0.000000 3.403370 2.615772 2.137287 3.868625 2.856310 5.323999 1.089728 3.447634 2.182640 2.963489 6.249985 4.114440 6.033518 4.253971 7.596979 5.120243 7.421033 5.177032 8.107074 0.000000 3.403366 2.615759 3.868613 2.137289 5.323993 2.856314 3.447629 1.089727 2.182630 6.249942 2.963250 6.033543 4.114627 7.596946 4.253815 7.421054 5.120404 8.107068 5.177054 4.336493 0.000000 3.913096 4.871980 2.702256 4.933501 2.168914 6.146471 2.860285 5.070577 4.214871 1.090849 7.127792 3.423028 6.604791 2.160830 8.341717 3.893910 7.901748 3.412400 8.684380 2.503308 6.089205 0.000000 3.913320 4.871742 4.933703 2.702262 6.146793 2.168916 5.070648 2.860060 4.214740 7.127974 1.090851 6.605331 3.423023 8.341988 2.160824 7.902322 3.893906 8.684826 3.412395 6.089281 2.502789 7.105656 0.000000 2.488327 6.046814 2.708956 3.707373 2.163478 4.137298 3.943490 4.705565 4.902571 3.419825 5.509197 1.090616 3.631335 3.891499 6.289090 2.164241 4.739196 3.413389 5.969175 4.547264 5.680064 4.321211 6.136607 0.000000 2.487990 6.047010 3.707116 2.708952 4.136838 2.163477 4.705511 3.943659 4.902693 5.508565 3.419820 3.630998 1.090620 6.288401 3.891494 4.738761 2.164240 5.968568 3.413387 5.680008 4.547558 6.135940 4.321210 2.671251 0.000000 5.647790 7.295908 4.642798 6.913475 3.410841 7.910469 5.152678 7.317709 6.589651 2.156764 9.003825 3.890587 8.017371 1.089677 10.058277 3.411554 9.189743 2.160935 10.143654 4.776619 8.382852 2.485657 9.162052 4.981170 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13233 0.85930 0.95069 0.90219 0.99597 1.20613 1.24381 0.16326 0.38247 0.45076 1.13242 0.85925 0.97141 0.83530 1.34233 1.07669 0.99272 0.44428 0.19805 0.35401 1.17444 0.81369 0.77906 0.32836 0.78579 0.94511 0.81045 -0.07935 -0.03809 0.21429 1.17444 0.81369 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0.80409 -0.00772 0.16636 0.18836 1.17438 0.81411 0.75557 0.51669 0.89743 0.92107 0.80401 -0.00786 0.16643 0.18843 1.17440 0.81413 0.75743 0.52117 0.91277 0.90843 0.79480 0.11427 0.07656 0.15970 1.17440 0.81413 0.75743 0.52117 0.91288 0.90839 0.79473 0.11434 0.07638 0.15981 0.50876 0.21904 0.50876 0.21905 0.51728 0.22919 0.51728 0.22920 0.51639 0.24017 0.51639 0.24016 0.51809 0.24568 0.51809 0.24568 0.51839 0.24681 0.51839 0.24681 0.51811 0.24505 0.51811 0.24505 0.0028 -5.0333 0.5740 5.0660 -84.5867 -122.1514 -111.3033 0.0214 -0.0049 8.2860 21.4271 -16.1375 -5.2895 0.0214 -0.0049 8.2860 -0.0365 -141.0844 1.7649 0.0152 -22.5925 43.6984 -0.0532 3.1276 2.0023 0.0201 -4914.6064 -2685.2793 -293.9972 -0.8756 -0.0803 -0.4658 128.6188 -0.0929 25.6645 -1115.3225 -1010.0173 -427.2734 28.7396 -0.0348 -0.3266 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151072 0.000000 1.409284 3.662179 0.000000 1.409285 3.662179 2.447057 0.000000 2.399692 4.973777 1.479749 3.726755 0.000000 2.399692 4.973779 3.726754 1.479750 4.780863 0.000000 2.414968 2.415600 1.375889 2.817505 2.561119 4.286034 0.000000 2.414972 2.415600 2.817508 1.375891 4.286036 2.561122 2.470424 0.000000 2.872151 1.278921 2.493628 2.493627 3.900974 3.900974 1.470011 1.470009 0.000000 3.727764 5.345135 2.522215 4.953940 1.423101 6.127294 3.045208 5.256126 4.513999 0.000000 3.727785 5.345125 4.953958 2.522218 6.127322 1.423100 5.256132 3.045195 4.513993 7.429347 0.000000 2.742485 6.181193 2.522190 4.145656 1.422179 4.813692 3.822965 5.054055 5.007966 2.447160 6.233284 0.000000 2.742456 6.181210 4.145632 2.522189 4.813656 1.422178 5.054045 3.822983 5.007975 6.233217 2.447156 4.423651 0.000000 4.856909 6.742591 3.814728 6.177632 2.459259 7.223378 4.452404 6.607600 5.920335 1.408298 8.582969 2.821758 7.116500 0.000000 4.856924 6.742586 6.177646 3.814732 7.223399 2.459261 6.607604 4.452399 5.920333 8.582958 1.408297 7.116567 2.821758 9.648757 0.000000 4.152046 7.423456 3.816399 5.553334 2.460275 6.152152 5.017272 6.450044 6.306145 2.822658 7.574817 1.410074 5.604319 2.443263 8.374997 0.000000 4.152025 7.423473 5.553315 3.816399 6.152121 2.460275 6.450035 5.017287 6.306153 7.574750 2.822653 5.604329 1.410074 8.374929 2.443261 6.650647 0.000000 5.034429 7.671793 4.327530 6.435900 2.847782 7.241973 5.278340 7.125370 6.697659 2.449749 8.654428 2.449248 6.857268 1.415262 9.564672 1.413514 7.979587 0.000000 5.034428 7.671801 6.435899 4.327534 7.241970 2.847785 7.125369 5.278348 6.697664 8.654390 2.449748 6.857312 2.449250 9.564639 1.415261 7.979626 1.413514 9.273699 0.000000 3.410941 2.661084 2.148891 3.909399 2.842438 5.377471 1.092007 3.458324 2.193380 2.779267 6.332900 4.244941 6.107406 4.139003 7.693252 5.236846 7.510791 5.201970 8.214661 0.000000 3.410944 2.661089 3.909403 2.148891 5.377474 2.842439 3.458326 1.092006 2.193383 6.332894 2.779227 6.107416 4.244970 7.693248 4.138980 7.510800 5.236872 8.214661 5.201977 4.358576 0.000000 4.126279 4.767796 2.750448 5.155215 2.190458 6.476172 2.738656 5.166533 4.159419 1.094467 7.675743 3.445736 6.800022 2.162800 8.924099 3.916997 8.186066 3.434057 9.156444 2.108378 6.189281 0.000000 4.126322 4.767770 5.155257 2.750458 6.476231 2.190460 5.166553 2.738627 4.159409 7.675780 1.094467 6.800116 3.445736 8.924150 2.162795 8.186165 3.916993 9.156521 3.434052 6.189301 2.108273 7.769116 0.000000 2.359502 6.296935 2.730831 3.650679 2.176363 4.025532 4.106211 4.773580 5.047473 3.436938 5.443726 1.092746 3.435910 3.914503 6.202327 2.174575 4.547775 3.439257 5.837315 4.756677 5.751642 4.350730 6.129083 0.000000 2.359439 6.296957 3.650628 2.730824 4.025453 2.176358 4.773558 4.106233 5.047483 5.443622 3.436932 3.435853 1.092745 6.202217 3.914501 4.547708 2.174577 5.837220 3.439260 5.751621 4.756719 6.128961 4.350727 2.398741 0.000000 5.838937 7.246228 4.690038 7.110618 3.447928 8.227702 5.108658 7.411855 6.569715 2.169490 9.561884 3.917010 8.184112 1.095260 10.669097 3.437593 9.457770 2.180437 10.630423 4.586715 8.480300 2.480638 9.840886 5.009752 7.286787 0.000000 5.838959 7.246212 7.110638 4.690041 8.227736 3.447929 7.411862 5.108643 6.569707 9.561888 2.169489 8.184194 3.917010 10.669114 1.095260 9.457857 3.437592 10.630476 2.180437 8.480306 4.586671 9.840847 2.480628 7.286909 5.009750 11.673029 0.000000 4.774511 8.346252 4.692276 6.126244 3.449147 6.496571 5.967471 7.160467 7.179702 3.918044 7.902557 2.171799 5.723699 3.437906 8.543343 1.095393 6.584994 2.178829 7.971128 6.272547 8.183922 5.012389 8.624249 2.500414 4.632364 4.345985 9.637965 0.000000 4.774479 8.346276 6.126213 4.692276 6.496518 3.449147 7.160454 5.967492 7.179714 7.902467 3.918039 5.723681 2.171799 8.543246 3.437904 6.584962 1.095393 7.971054 2.178829 8.183909 6.272586 8.624130 5.012385 4.632406 2.500418 9.637846 4.345985 6.339542 0.000000 6.099323 8.734599 5.422878 7.505569 3.943130 8.255545 6.353769 8.219093 7.783066 3.441872 9.674445 3.442456 7.779803 2.182438 10.532448 2.181895 8.828362 1.095349 10.160804 6.218907 9.307738 4.335492 10.211950 4.345234 6.728648 2.514713 11.608935 2.514404 8.722271 0.000000 6.099322 8.734609 7.505567 5.422882 8.255541 3.943133 8.219092 6.353778 7.783072 9.674403 3.441871 7.779846 3.442459 10.532411 2.182438 8.828402 2.181896 10.160802 1.095349 9.307737 6.218916 10.211868 4.335488 6.728743 4.345237 11.608875 2.514715 8.722347 2.514405 11.003390 0.000000 0.5807534 0.2306252 0.1651020 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8409 LenP2D= 27603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.066415823886 -803.495980329640 0.570435494245 -804.125447887247 -0.629467557607 -804.359197667238 -0.233749779991 -804.359730481209 -0.000532813971 -804.377249598764 -0.017519117554 -804.377692486665 -0.000442887901 -804.377790219892 -0.000097733227 -804.377828155581 -0.000037935688 -804.377854508551 -0.000026352970 -804.377871946951 -0.000017438400 -804.377995511777 -0.000123564826 -804.377995869473 -0.000000357697 -804.377996016112 -0.000000146639 -804.377996091021 -0.000000074909 -804.377996176741 -0.000000085721 -804.377996177372 -0.000000000630 -804.377996177538 -0.000000000166 -804.377996177579 -0.000000000041 -804.377996178 19 8.012842355885e+02 -4.376274944410e+03 1.518787295110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09584354e-03 -1.98026735e+00 2.25826479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000004051 0.004350018 -0.002995584 -0.000049296 0.087616740 -0.010042137 -0.009078932 -0.028578919 0.002547319 0.009110879 -0.028569424 0.002547904 0.003584312 0.012325761 -0.000426513 -0.003598803 0.012322055 -0.000427807 0.000574153 0.023938653 -0.001377088 -0.000602315 0.023939473 -0.001378382 0.000043805 -0.077499711 0.010140234 -0.003057614 0.006759868 0.001364752 0.003052189 0.006765915 0.001363953 0.007013452 -0.004627749 -0.003134575 -0.007014212 -0.004638630 -0.003135592 -0.008741301 0.004060695 0.005057004 0.008739361 0.004072455 0.005052716 0.002090293 -0.008495387 -0.004233251 -0.002082509 -0.008498946 -0.004229021 -0.009422242 -0.007327470 0.000898998 0.009432272 -0.007318381 0.000899783 -0.003796156 -0.002113263 -0.000342296 0.003798639 -0.002108182 -0.000342307 0.000578494 0.002546461 0.001549700 -0.000580345 0.002545025 0.001549057 0.001795028 -0.000415585 -0.001150069 -0.001791495 -0.000416992 -0.001146525 -0.003137589 0.000882449 0.002131281 0.003137113 0.000886760 0.002130164 0.000176930 -0.003675808 -0.001832200 -0.000173293 -0.003677508 -0.001830979 -0.003036791 -0.002526811 0.000395624 0.003040023 -0.002523564 0.000395837 0.087616740 0.014048783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.391394861675 -804.391797719697 -0.000402858022 -804.391797836384 -0.000000116687 -804.391797411114 0.000000425270 -804.391799329561 -0.000001918447 -804.391842565382 -0.000043235821 -804.391842896474 -0.000000331092 -804.391842839549 0.000000056925 -804.391842903709 -0.000000064161 -804.391842907611 -0.000000003902 -804.391842907791 -0.000000000180 -804.391842907856 -0.000000000065 -804.391842907876 -0.000000000020 -804.391842908 13 8.003399458466e+02 -4.343990983037e+03 1.503127717674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845796 -18.727636 -10.001731 -10.001723 -9.978817 -9.942380 -9.942370 -9.926645 -9.926641 -9.924802 -9.924797 -9.924124 -9.924111 -9.924009 -9.924006 -9.923485 -9.923481 -9.920201 -9.920194 -1.029877 -0.919900 -0.806194 -0.796596 -0.756222 -0.741875 -0.704108 -0.694443 -0.692668 -0.677490 -0.621939 -0.598225 -0.565086 -0.564625 -0.547355 -0.534552 -0.497124 -0.488602 -0.473910 -0.458598 -0.444238 -0.429653 -0.421863 -0.416230 -0.410109 -0.403785 -0.402063 -0.392863 -0.388221 -0.355426 -0.353240 -0.348756 -0.342125 -0.335156 -0.334422 -0.328570 -0.326981 -0.315430 -0.308791 -0.294711 -0.254290 -0.244453 -0.244302 -0.221493 -0.213286 -0.187667 -0.102521 -0.091599 -0.055061 -0.053274 -0.027302 -0.010604 0.038779 0.058141 0.070892 0.084653 0.095375 0.095541 0.100462 0.108173 0.113713 0.122544 0.123930 0.125467 0.133236 0.145630 0.163010 0.173676 0.188675 0.192017 0.193684 0.196777 0.201930 0.211613 0.214415 0.231554 0.235521 0.243266 0.256409 0.258410 0.262401 0.267398 0.274703 0.282962 0.292389 0.296160 0.298481 0.302204 0.302702 0.322813 0.323612 0.325144 0.325841 0.340975 0.347567 0.350327 0.352918 0.356506 0.357277 0.361327 0.374535 0.376155 0.376546 0.387068 0.389375 0.395171 0.399414 0.408169 0.411430 0.412152 0.414821 0.419815 0.424009 0.437704 0.446088 0.453781 0.464735 0.477274 0.478943 0.479801 0.516887 0.526260 0.533037 0.549817 0.554000 0.567549 0.585402 0.590607 0.610391 0.615090 0.618381 0.646307 0.665622 0.690550 0.691602 0.703489 0.704296 0.728643 0.763711 0.772464 0.794654 0.833075 0.849812 0.871355 0.879587 0.894818 0.899793 0.921306 0.923882 0.934950 0.952418 0.960268 0.976591 0.985012 0.994889 1.004066 1.039836 1.059741 1.083978 1.108737 1.126886 1.144541 1.167554 1.188497 1.193968 1.239493 1.246939 1.274803 1.294356 1.400963 1.405146 1.451439 1.471280 1.561502 1.687961 1.730387 22.230617 22.383578 22.441066 22.491528 22.498246 22.534429 22.544459 22.588748 22.595596 22.648437 22.658038 22.676215 22.679549 22.714215 22.731220 22.765135 22.770400 41.503634 41.577743 29.115110 29.117772 15.954756 15.955629 15.956411 15.953422 15.954437 15.954100 15.954525 15.955493 15.956049 15.953301 15.954583 15.955692 15.956054 15.955487 15.955932 15.951541 15.952382 2.544512 2.594260 1.530621 1.517644 1.656714 1.772727 1.620110 1.602703 1.627321 1.714578 1.659181 1.641323 1.479977 1.510399 1.615384 1.676007 1.249418 1.299807 1.285052 1.304189 1.435906 1.448024 1.457477 1.432318 1.477675 1.296317 1.257040 1.245390 1.232485 0.960721 1.421645 2.315037 1.083695 1.527723 1.679721 1.594578 1.458624 1.413728 1.841309 1.103615 1.394073 1.138384 1.152293 1.248302 1.807087 2.382206 1.795394 1.386552 1.382388 1.399235 1.783470 1.580699 2.325220 1.823632 1.376547 1.285962 1.762020 1.323537 1.489982 1.913335 1.266251 1.149184 1.202710 1.227799 1.302522 1.751276 1.242741 1.670538 1.681021 1.295613 0.950620 1.476687 1.353818 1.365038 1.226494 1.577254 1.278363 1.292906 1.706843 1.283513 1.269823 1.437761 1.281513 1.368570 1.159798 1.326720 1.464776 1.784124 1.995898 1.734955 1.345539 1.402185 2.210896 1.413120 1.464954 1.460742 1.972061 1.606266 1.474471 1.891067 1.690398 1.966439 1.486670 2.224310 1.505314 1.781778 2.400437 2.070399 2.067362 2.040227 2.295581 1.488887 1.521509 2.077669 2.036059 2.149275 1.520392 1.589566 1.538173 2.340734 2.288858 1.489897 2.392281 2.508136 2.303342 2.426048 2.290207 2.466254 3.319392 3.273593 2.244779 2.208096 2.160788 2.261348 2.338761 2.825224 2.315801 2.188457 2.388146 2.682065 2.764887 2.338194 2.277566 2.530356 2.899969 2.910503 2.879726 2.960104 2.927188 2.797718 2.940488 2.882305 2.845074 2.878825 3.030781 3.026779 2.880817 2.749574 2.908973 2.804799 2.600671 2.693482 2.874864 2.683111 2.768293 2.752100 2.781904 2.770640 3.202023 2.795224 2.924063 2.880064 2.912498 3.027269 5.253743 5.355188 57.410993 57.406973 57.408153 57.409497 57.409769 57.405989 57.405397 57.399005 57.399404 57.406785 57.394926 57.397719 57.394134 57.396513 57.388099 57.379563 57.381038 105.844753 105.843179 8.003399458466D+02 PT2927.100S 2018-03-30T10:39:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286890 -0.206471 0.266228 0.266247 0.323738 0.323726 -0.461977 -0.461970 0.193143 -0.398108 -0.398087 -0.359516 -0.359487 -0.233396 -0.233412 -0.230252 -0.230263 -0.233660 -0.233664 0.272204 0.272188 0.253529 0.253515 0.243437 0.243450 0.236231 0.236230 0.234804 0.234804 0.236839 0.236839 0.00000 -9.94238 -9.94237 -9.92664 -9.92664 -9.92480 -9.92480 -9.92412 -9.92411 -9.92401 -9.92401 -9.92348 -9.92348 -9.92020 -9.92019 -1.02988 -0.91990 -0.80619 -0.79660 -0.75622 -0.74187 -0.70411 -0.69444 -0.69267 -0.67749 -0.62194 -0.59823 -0.56509 -0.56463 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0.69160 0.70349 0.70430 0.72864 0.76371 0.77246 0.79465 0.83307 0.84981 0.87135 0.87959 0.89482 0.89979 0.92131 0.92388 0.93495 0.95242 0.96027 0.97659 0.98501 0.99489 1.00407 1.03984 1.05974 1.08398 1.10874 1.12689 1.14454 1.16755 1.18850 1.19397 1.23949 1.24694 1.27480 1.29436 1.40096 1.40515 1.45144 1.47128 1.56150 1.68796 1.73039 22.23062 22.38358 22.44107 22.49153 22.49825 22.53443 22.54446 22.58875 22.59560 22.64844 22.65804 22.67621 22.67955 22.71422 22.73122 22.76513 22.77040 41.50363 41.57774 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 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5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 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0.77834 0.34587 0.77500 0.93290 0.80555 -0.05887 -0.03712 0.20925 1.17449 0.81370 0.77834 0.34587 0.77521 0.93268 0.80554 -0.05894 -0.03702 0.20923 1.17434 0.81387 0.75363 0.44997 0.90450 0.91412 0.79390 -0.17325 -0.18257 0.22016 1.17434 0.81387 0.75363 0.44997 0.90445 0.91419 0.79388 -0.17310 -0.18283 0.22027 1.17431 0.81396 0.74602 0.57496 0.94200 0.91105 0.78722 0.17162 0.04752 0.25218 1.17431 0.81396 0.74602 0.57495 0.94196 0.91109 0.78722 0.17147 0.04767 0.25218 1.17452 0.81397 0.78185 0.30454 0.91706 0.86664 0.72612 -0.01832 0.04726 0.18136 1.17437 0.81401 0.75190 0.56384 0.91132 0.94522 0.75709 0.04667 0.17054 0.23389 1.17437 0.81401 0.75190 0.56384 0.91133 0.94525 0.75705 0.04659 0.17060 0.23391 1.17438 0.81398 0.75269 0.55625 0.95271 0.90846 0.74990 0.15047 0.05923 0.23343 1.17438 0.81398 0.75269 0.55625 0.95270 0.90851 0.74986 0.15031 0.05936 0.23346 1.17441 0.81410 0.75456 0.53385 0.93901 0.91417 0.75288 0.14016 -0.02461 0.23936 1.17441 0.81410 0.75455 0.53386 0.93900 0.91422 0.75284 0.14004 -0.02453 0.23941 1.17441 0.81412 0.75474 0.53275 0.91292 0.94066 0.75251 -0.05061 0.15122 0.24206 1.17441 0.81412 0.75474 0.53275 0.91292 0.94070 0.75247 -0.05066 0.15125 0.24208 1.17443 0.81414 0.75766 0.53548 0.93163 0.92090 0.74455 0.07543 0.04589 0.23630 1.17443 0.81414 0.75766 0.53549 0.93167 0.92089 0.74451 0.07561 0.04566 0.23635 0.50956 0.23991 0.50956 0.23991 0.51730 0.25206 0.51730 0.25207 0.51519 0.23387 0.51519 0.23387 0.51528 0.25125 0.51528 0.25125 0.51551 0.25334 0.51551 0.25334 0.51512 0.24972 0.51512 0.24972 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317339 -0.255332 0.260895 0.260888 0.331320 0.331324 -0.420826 -0.420816 0.204996 -0.368845 -0.368845 -0.351504 -0.351502 -0.237896 -0.237897 -0.224780 -0.224779 -0.236410 -0.236412 0.250530 0.250526 0.230638 0.230631 0.250934 0.250941 0.233468 0.233468 0.231154 0.231154 0.235159 0.235159 0.00000 1.23139234e-03 -2.19173067e+00 -1.55430000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 -5.5708 -0.3951 5.5848 -79.0832 -122.3689 -116.9110 0.0233 -0.0046 0.0144 27.0378 -16.2479 -10.7900 0.0233 -0.0046 0.0144 -0.0615 -161.9483 -12.3411 0.0417 -10.6963 -0.1933 -0.0516 7.1193 -19.1511 -0.0138 -4968.8182 -2784.4874 -144.0387 -0.7849 -0.2833 -0.4987 -115.7536 -0.0314 -92.7301 -1181.2212 -1155.0731 -437.4589 0.7974 0.0935 -0.3945 0 -804.3918429 4.182E-9 2.325E-5 20.1019625,-12.0798928,-8.0220697,0.0173558,-0.0034343,0.0107165 C01 [X(C17H12O2)] 0.0012314 -2.1917307 -0.15543 @ 0.000000049 0.000038952 -0.000000360 -0.000000057 0.000104067 0.000023158 0.000012579 -0.000022182 -0.000003271 -0.000012609 -0.000022040 -0.000004254 0.000011617 0.000000381 0.000016603 -0.000011479 0.000000050 0.000016824 0.000004997 0.000036730 0.000009019 -0.000005108 0.000036782 0.000010149 0.000000130 -0.000173166 -0.000019851 0.000005562 -0.000007222 -0.000011109 -0.000005186 -0.000007079 -0.000011902 -0.000015842 -0.000007806 -0.000002416 0.000015691 -0.000007928 -0.000001700 0.000004220 -0.000000329 0.000005706 -0.000004158 -0.000000347 0.000005962 0.000006570 0.000011812 -0.000001075 -0.000006664 0.000011745 -0.000001212 0.000002414 0.000001292 -0.000002766 -0.000002575 0.000001393 -0.000002711 0.000006449 -0.000002274 -0.000003578 -0.000006544 -0.000002372 -0.000002868 -0.000002930 -0.000002680 0.000003848 0.000002905 -0.000002769 0.000003155 -0.000000108 0.000002923 -0.000006021 0.000000029 0.000003035 -0.000005440 0.000002227 -0.000002241 -0.000002477 -0.000002230 -0.000002361 -0.000002547 -0.000000580 0.000002879 -0.000000298 0.000000638 0.000002858 -0.000000265 0.000001767 0.000003985 -0.000004130 -0.000001774 0.000003908 -0.000004173 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000283227 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27853.inp" -scrdir="/scratch/" chk=000283227-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 000283227 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 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 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| 0.000174 0.000027 0.100663 0.030819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.1314740976 214 504 214 65 65 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 31 31 31 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151072 0.000000 1.409284 3.662179 0.000000 1.409286 3.662178 2.447056 0.000000 2.399692 4.973777 1.479750 3.726755 0.000000 2.399692 4.973778 3.726754 1.479750 4.780863 0.000000 2.414967 2.415600 1.375889 2.817504 2.561119 4.286033 0.000000 2.414972 2.415600 2.817508 1.375891 4.286037 2.561121 2.470424 0.000000 2.872151 1.278922 2.493627 2.493626 3.900974 3.900974 1.470010 1.470010 0.000000 3.727764 5.345135 2.522215 4.953940 1.423101 6.127294 3.045208 5.256126 4.513999 0.000000 3.727785 5.345124 4.953958 2.522218 6.127322 1.423100 5.256132 3.045195 4.513994 7.429347 0.000000 2.742485 6.181192 2.522190 4.145656 1.422179 4.813692 3.822964 5.054055 5.007965 2.447160 6.233284 0.000000 2.742456 6.181209 4.145632 2.522189 4.813656 1.422178 5.054044 3.822982 5.007974 6.233217 2.447156 4.423651 0.000000 4.856908 6.742591 3.814729 6.177632 2.459258 7.223377 4.452405 6.607600 5.920335 1.408298 8.582969 2.821758 7.116500 0.000000 4.856924 6.742586 6.177646 3.814733 7.223399 2.459261 6.607604 4.452399 5.920333 8.582959 1.408298 7.116567 2.821758 9.648757 0.000000 4.152046 7.423456 3.816399 5.553334 2.460275 6.152152 5.017272 6.450044 6.306144 2.822658 7.574818 1.410074 5.604320 2.443262 8.374997 0.000000 4.152025 7.423473 5.553315 3.816400 6.152121 2.460276 6.450035 5.017287 6.306153 7.574750 2.822654 5.604329 1.410074 8.374928 2.443261 6.650647 0.000000 5.034429 7.671793 4.327531 6.435900 2.847782 7.241973 5.278341 7.125370 6.697659 2.449750 8.654429 2.449248 6.857269 1.415262 9.564672 1.413514 7.979587 0.000000 5.034429 7.671801 6.435899 4.327534 7.241971 2.847785 7.125369 5.278348 6.697664 8.654390 2.449748 6.857312 2.449250 9.564638 1.415261 7.979627 1.413515 9.273699 0.000000 3.410941 2.661085 2.148891 3.909399 2.842438 5.377471 1.092007 3.458324 2.193380 2.779266 6.332900 4.244940 6.107406 4.139003 7.693252 5.236845 7.510791 5.201970 8.214661 0.000000 3.410944 2.661089 3.909402 2.148891 5.377474 2.842438 3.458326 1.092006 2.193384 6.332894 2.779227 6.107415 4.244970 7.693248 4.138981 7.510800 5.236872 8.214662 5.201977 4.358577 0.000000 4.126278 4.767796 2.750448 5.155214 2.190457 6.476171 2.738656 5.166533 4.159419 1.094466 7.675743 3.445735 6.800022 2.162800 8.924099 3.916997 8.186066 3.434057 9.156444 2.108378 6.189281 0.000000 4.126322 4.767770 5.155257 2.750458 6.476231 2.190460 5.166553 2.738627 4.159410 7.675780 1.094467 6.800117 3.445735 8.924150 2.162795 8.186166 3.916993 9.156521 3.434052 6.189301 2.108273 7.769116 0.000000 2.359502 6.296935 2.730832 3.650679 2.176363 4.025533 4.106211 4.773580 5.047473 3.436938 5.443727 1.092746 3.435910 3.914502 6.202328 2.174575 4.547775 3.439257 5.837315 4.756676 5.751642 4.350729 6.129084 0.000000 2.359439 6.296957 3.650628 2.730824 4.025453 2.176358 4.773558 4.106232 5.047483 5.443622 3.436932 3.435854 1.092744 6.202217 3.914501 4.547709 2.174577 5.837220 3.439259 5.751621 4.756718 6.128962 4.350727 2.398742 0.000000 5.838936 7.246229 4.690039 7.110618 3.447928 8.227702 5.108659 7.411856 6.569715 2.169490 9.561885 3.917010 8.184112 1.095261 10.669097 3.437593 9.457770 2.180437 10.630423 4.586715 8.480300 2.480638 9.840886 5.009751 7.286788 0.000000 5.838959 7.246212 7.110638 4.690041 8.227736 3.447929 7.411861 5.108643 6.569707 9.561888 2.169489 8.184194 3.917009 10.669114 1.095261 9.457857 3.437593 10.630477 2.180437 8.480306 4.586671 9.840846 2.480628 7.286909 5.009750 11.673029 0.000000 4.774511 8.346252 4.692277 6.126244 3.449148 6.496571 5.967471 7.160468 7.179702 3.918044 7.902558 2.171800 5.723700 3.437906 8.543344 1.095393 6.584994 2.178828 7.971128 6.272547 8.183922 5.012389 8.624249 2.500414 4.632366 4.345985 9.637965 0.000000 4.774479 8.346276 6.126213 4.692276 6.496519 3.449148 7.160454 5.967492 7.179714 7.902467 3.918040 5.723682 2.171800 8.543246 3.437904 6.584963 1.095393 7.971055 2.178828 8.183909 6.272586 8.624130 5.012385 4.632407 2.500418 9.637847 4.345985 6.339542 0.000000 6.099323 8.734599 5.422879 7.505569 3.943130 8.255545 6.353770 8.219093 7.783066 3.441872 9.674446 3.442457 7.779803 2.182438 10.532449 2.181895 8.828362 1.095349 10.160804 6.218907 9.307738 4.335492 10.211950 4.345234 6.728648 2.514713 11.608935 2.514404 8.722271 0.000000 6.099323 8.734609 7.505567 5.422883 8.255541 3.943134 8.219092 6.353778 7.783072 9.674404 3.441872 7.779846 3.442459 10.532411 2.182438 8.828403 2.181896 10.160803 1.095349 9.307738 6.218916 10.211868 4.335487 6.728743 4.345237 11.608876 2.514715 8.722348 2.514404 11.003391 0.000000 C17H12O2 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,7,8,5,6,9,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s4;s3;s4;s2s7s8;s5;s6;s5;s6;s10;s11;s12;s13;s14s16;s15s17;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5807534 0.2306252 0.1651020 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= 9591 NPrTT= 49890 LenC2= 8409 LenP2D= 27603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.083435208716 -803.413243293522 0.670191915194 -804.126246346386 -0.713003052864 -804.366557603901 -0.240311257515 -804.369372907388 -0.002815303487 -804.390592558515 -0.021219651127 -804.391173168407 -0.000580609892 -804.391483147532 -0.000309979125 -804.391581969834 -0.000098822302 -804.391643657408 -0.000061687574 -804.391677821196 -0.000034163789 -804.391826300188 -0.000148478992 -804.391825857511 0.000000442677 -804.391826834642 -0.000000977130 -804.391826858596 -0.000000023954 -804.391826899482 -0.000000040886 -804.391826901891 -0.000000002409 -804.391826902240 -0.000000000349 -804.391826902348 -0.000000000109 -804.391826902349 -0.000000000001 -804.391826902 20 8.003401071920e+02 -4.343991304366e+03 1.503127896174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 9.98D+02 2.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 4.12D+02 4.76D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 2.13D+00 2.18D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 2.01D-03 5.97D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 5.07D-07 6.93D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 3.35D-11 6.18D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 4.38D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.214 0.000 254.901 -0.019 1.114 71.516 485.172 0.000 658.876 -0.057 2.992 106.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020.500S 2018-03-30T10:47:57.000+02:00 -18.84580 -18.72763 -10.00173 -10.00172 -9.97881 -9.94238 -9.94237 -9.92664 -9.92664 -9.92480 -9.92479 -9.92412 -9.92411 -9.92401 -9.92400 -9.92348 -9.92348 -9.92020 -9.92019 -1.02988 -0.91990 -0.80619 -0.79659 -0.75622 -0.74187 -0.70411 -0.69444 -0.69267 -0.67749 -0.62194 -0.59822 -0.56509 -0.56462 -0.54735 -0.53455 -0.49712 -0.48860 -0.47391 -0.45860 -0.44424 -0.42965 -0.42186 -0.41623 -0.41011 -0.40378 -0.40206 -0.39286 -0.38822 -0.35542 -0.35324 -0.34875 -0.34212 -0.33515 -0.33442 -0.32857 -0.32698 -0.31543 -0.30879 -0.29471 -0.25429 -0.24446 -0.24431 -0.22149 -0.21328 -0.18766 -0.10252 -0.09160 -0.05506 -0.05327 -0.02730 -0.01060 0.03878 0.05814 0.07089 0.08466 0.09538 0.09554 0.10046 0.10818 0.11371 0.12254 0.12393 0.12547 0.13324 0.14563 0.16301 0.17368 0.18868 0.19202 0.19368 0.19678 0.20193 0.21161 0.21442 0.23155 0.23553 0.24327 0.25641 0.25842 0.26242 0.26741 0.27472 0.28297 0.29240 0.29618 0.29849 0.30221 0.30271 0.32281 0.32361 0.32514 0.32584 0.34097 0.34761 0.35033 0.35292 0.35650 0.35729 0.36135 0.37454 0.37618 0.37654 0.38707 0.38934 0.39523 0.39940 0.40816 0.41144 0.41220 0.41484 0.41983 0.42400 0.43773 0.44609 0.45378 0.46471 0.47729 0.47893 0.47981 0.51691 0.52630 0.53305 0.54982 0.55400 0.56757 0.58540 0.59061 0.61039 0.61509 0.61842 0.64628 0.66560 0.69055 0.69161 0.70349 0.70430 0.72867 0.76373 0.77246 0.79466 0.83309 0.84982 0.87137 0.87959 0.89483 0.89981 0.92131 0.92387 0.93495 0.95243 0.96026 0.97660 0.98500 0.99487 1.00409 1.03981 1.05971 1.08395 1.10874 1.12688 1.14452 1.16753 1.18850 1.19394 1.23948 1.24692 1.27480 1.29432 1.40097 1.40514 1.45142 1.47129 1.56150 1.68797 1.73038 22.23062 22.38358 22.44107 22.49153 22.49825 22.53443 22.54446 22.58875 22.59560 22.64844 22.65804 22.67622 22.67955 22.71422 22.73122 22.76514 22.77040 41.50363 41.57774 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317322 -0.255342 0.260887 0.260882 0.331330 0.331334 -0.420817 -0.420809 0.205041 -0.368906 -0.368906 -0.351434 -0.351434 -0.237858 -0.237859 -0.224813 -0.224813 -0.236435 -0.236437 0.250520 0.250516 0.230649 0.230641 0.250893 0.250901 0.233451 0.233451 0.231174 0.231174 0.235171 0.235171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.317322 -0.255342 0.260887 0.260882 0.331330 0.331334 -0.170298 -0.170294 0.205041 -0.138258 -0.138264 -0.100541 -0.100533 -0.004407 -0.004408 0.006361 0.006361 -0.001263 -0.001266 0.00000 -1.31932153e-05 -2.19716975e+00 1.87537758e-02 2.87213574e+02 -8.02043346e-05 2.54901286e+02 -1.94342775e-02 1.11374001e+00 7.15158925e+01 -29.3109 -7.1129 -1.9813 -0.0002 0.0005 0.0005 1.9310 4.7716 69.3076 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 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 -29.2951 -3.9514 69.3047 74.1611 97.1931 151.7126 165.6428 207.3469 217.2461 267.2364 276.2502 365.6961 396.6105 398.3927 405.7575 445.9431 455.1113 501.1311 554.3348 614.6262 616.9320 619.3178 625.3586 628.8935 658.5861 679.2798 690.3232 701.5850 780.1815 783.5931 817.5768 839.4273 849.8594 860.7916 878.3791 880.9758 902.3477 930.8741 935.4572 981.5810 984.1078 988.4404 990.6030 1001.7742 1003.0448 1006.9335 1021.7890 1033.8532 1040.9200 1087.0671 1089.1595 1175.3644 1176.5776 1191.3816 1199.4802 1239.9134 1246.7712 1251.8809 1299.5390 1311.5849 1331.1080 1340.0780 1385.8248 1386.2045 1438.6800 1438.9709 1480.3388 1484.0932 1549.8300 1574.5209 1586.8352 1589.6561 1613.8790 1614.5814 1639.4169 3132.3809 3132.4679 3141.8279 3141.9686 3155.0461 3155.2464 3167.5114 3167.8881 3181.5492 3183.0612 3186.2631 3188.0590 3.5863 3.8342 7.0588 5.4014 4.5424 6.1690 5.7360 3.9197 5.5779 6.0049 7.3146 6.0738 2.7687 2.7823 7.0729 3.6489 3.8250 10.3474 5.0556 6.4778 6.4375 7.3540 3.6863 4.7039 6.9752 1.9678 1.7508 2.1104 1.7846 1.9095 6.7734 1.3317 1.3083 1.3165 1.8177 7.5576 4.7082 1.4605 1.4467 1.3952 1.3912 6.1240 6.1473 1.3340 1.3347 3.7141 3.4621 1.9222 2.5227 1.5958 1.6083 1.0552 1.0548 1.1438 1.1290 3.4618 1.4665 1.7887 2.6055 1.9285 1.5043 2.8104 7.8393 8.6448 2.3493 2.3358 2.2825 2.3273 9.8623 6.5651 5.7731 6.8218 5.9974 6.0359 7.4132 1.0852 1.0852 1.0887 1.0888 1.0940 1.0940 1.0983 1.0985 1.0966 1.0957 1.0914 1.0924 0.0018 0.0000 0.0200 0.0175 0.0253 0.0837 0.0927 0.0993 0.1551 0.2527 0.3289 0.4786 0.2566 0.2602 0.6861 0.4275 0.4668 1.5310 0.9153 1.4418 1.4436 1.6619 0.8494 1.0961 1.7825 0.5350 0.4916 0.6120 0.6400 0.6908 2.6676 0.5529 0.5568 0.5747 0.8263 3.4559 2.2587 0.7456 0.7459 0.7920 0.7938 3.5252 3.5541 0.7888 0.7912 2.2187 2.1297 1.2105 1.6105 1.1111 1.1241 0.8589 0.8604 0.9566 0.9571 3.1357 1.3431 1.6517 2.5925 1.9546 1.5704 2.9735 8.8704 9.7873 2.8650 2.8496 2.9470 3.0201 13.9571 9.5893 8.5648 10.1568 9.2036 9.2707 11.7391 6.2736 6.2739 6.3320 6.3328 6.4159 6.4168 6.4923 6.4950 6.5398 6.5408 6.5281 6.5416 0.0003 0.2439 0.0115 0.1154 0.0004 8.3139 0.6131 0.0146 0.1165 0.1135 2.8361 0.9646 0.0319 0.0542 8.5249 0.1416 5.5567 0.7788 2.9443 0.7841 0.0729 9.7666 0.1425 19.6693 3.2805 39.4177 0.1228 66.8625 0.0426 111.6597 1.1865 0.0197 3.7688 0.0031 44.0136 36.0949 1.1467 0.0064 8.1891 0.0284 0.0152 2.3867 0.3891 0.0043 0.3314 7.6297 41.3130 1.8417 7.9085 6.5351 14.9096 2.1954 0.0452 23.6982 1.2875 31.9421 0.9133 5.9198 11.7220 107.3894 0.8434 248.2497 0.2214 12.3715 52.3606 3.7653 38.3885 6.4189 134.8813 65.0569 54.5480 17.2144 2.5823 0.7108 322.9148 0.7461 0.8756 7.5626 3.6221 4.0941 42.7976 50.8882 0.0647 0.0842 13.8001 11.0322 0.3782 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.15 0.01 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.05 0.01 -0.01 0.30 0.01 0.01 -0.30 -0.01 0.01 -0.33 -0.01 -0.01 0.33 0.01 -0.01 0.27 0.01 0.01 -0.27 -0.01 0.01 -0.33 -0.01 -0.01 0.33 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.08 -0.01 0.00 -0.19 0.01 0.00 -0.19 0.01 0.00 0.14 -0.01 0.00 0.14 0.00 0.00 -0.20 0.00 0.00 -0.20 0.01 -0.01 0.13 -0.01 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.10 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