Gaussian 09 GINC-KIMIK2073 CBGUSER 000271978 EM64L-G09RevD.01 15-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 216.1479999999999 0 1 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20626.inp" -scrdir="/scratch/" chk=000271978.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 000271978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 11 11 11 12 12 12 14 14 15 15 16 17 17 17 4 30 9 17 9 5 9 10 7 8 11 12 13 18 14 19 15 20 13 21 22 23 24 25 26 16 27 16 28 29 31 32 33 1.4321 0.9897 1.3743 1.4537 1.2031 1.5208 1.5611 1.4505 1.4021 1.401 1.5354 1.5354 1.453 1.1271 1.3969 1.0931 1.3978 1.0933 1.2064 1.0956 1.097 1.0961 1.097 1.0953 1.0969 1.3991 1.0886 1.3983 1.0884 1.0886 1.0946 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 9 1 1 1 5 5 9 4 4 7 11 11 11 12 12 13 5 5 14 5 5 15 2 2 3 6 6 6 21 21 22 6 6 6 24 24 25 7 7 16 8 8 16 14 14 15 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 30 17 5 9 10 9 10 10 7 8 8 12 13 18 13 18 18 14 19 19 15 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 31 32 33 32 33 33 110.6272 117.0808 106.0533 108.0445 111.1177 111.5374 112.5049 107.5341 120.0326 119.713 120.2425 111.4361 110.2028 108.5502 110.0034 108.501 108.0566 119.6906 120.1242 120.1776 119.7457 119.6914 120.5625 122.7463 107.3712 129.8503 111.053 111.6165 111.4981 107.3857 107.7132 107.3623 111.6579 111.1286 111.4018 107.4907 107.208 107.7411 120.1839 119.7556 120.0602 120.1318 119.7768 120.0913 120.0054 119.9764 120.0181 102.7746 110.2992 108.3942 112.148 111.9874 110.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 4 6 4 6 10 13 10 13 13 10 13 10 27 26 27 26 -1 -1 -2 -2 179.6557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1298 178.2344 179.8898 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 30 30 30 17 17 9 9 9 1 1 9 9 10 10 1 1 1 5 5 5 9 9 9 1 1 5 5 10 10 4 4 8 8 4 4 7 7 12 12 12 13 13 13 18 18 18 11 11 11 13 13 13 18 18 18 5 5 19 19 5 5 20 20 7 7 27 27 8 8 28 28 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 4 4 4 9 9 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 9 10 3 4 31 32 33 7 8 7 8 7 8 11 12 18 11 12 18 11 12 18 2 3 2 3 2 3 14 19 14 19 15 20 15 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 178.4458 58.7425 -58.9995 -3.0309 178.8464 165.4624 45.7245 -75.854 -167.1394 14.1125 -49.7469 131.505 71.1905 -107.5576 96.6929 -139.8246 -21.8054 -145.227 -21.7445 96.2747 -21.725 101.7574 -140.2234 -25.8072 156.2496 -141.9902 40.0666 94.2137 -83.7296 -178.7552 2.2493 -0.0138 -179.0093 178.7974 -1.4443 0.052 179.8102 59.1302 -60.6667 179.2628 -178.4534 61.7497 -58.3208 -60.2983 179.9048 59.8343 60.2302 -59.7792 -179.9336 -62.3009 177.6897 57.5353 179.6879 59.6785 -60.4759 0.0371 -179.7729 179.0322 -0.7779 -0.1137 179.8561 -179.8698 0.1 -0.0989 -179.9775 179.7106 -0.168 0.1373 -179.9841 -179.8324 0.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8181 LenP2D= 26552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.98D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00116 0.00281 0.00297 0.00298 0.00631 0.01063 0.01521 0.02004 0.02044 0.02099 0.02104 0.02107 0.02109 0.02117 0.02119 0.02150 0.02691 0.03216 0.03731 0.04271 0.04486 0.04617 0.04870 0.05496 0.05502 0.05611 0.05616 0.05898 0.07313 0.07407 0.09750 0.10205 0.10619 0.15042 0.15620 0.15961 0.15985 0.15999 0.16000 0.16000 0.16001 0.16007 0.16016 0.16030 0.16046 0.16064 0.16263 0.16323 0.16499 0.17002 0.17781 0.19758 0.21832 0.22010 0.23175 0.24094 0.25154 0.25848 0.26716 0.28751 0.28994 0.30179 0.30764 0.32890 0.34017 0.34021 0.34068 0.34132 0.34184 0.34222 0.34267 0.34292 0.34436 0.34653 0.34848 0.34969 0.34989 0.35770 0.36366 0.38159 0.38259 0.40225 0.41861 0.42131 0.44806 0.45977 0.45984 0.47465 0.49593 0.50009 0.93216 1.03364 RFO step: Lambda=-2.09167790D-08. 1 2 0.00079020 0.00000024 0.00000015 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.77937 1.87699 2.64267 2.80377 2.35036 2.90804 2.97167 2.80049 2.67214 2.67230 2.93682 2.93782 2.79363 2.09763 2.66802 2.06940 2.67017 2.06552 2.33314 2.08853 2.08764 2.08609 2.08773 2.08852 2.08557 2.67256 2.07064 2.67150 2.07097 2.07115 2.07610 2.08382 2.08328 1.87159 2.02256 1.87442 1.91686 1.94158 1.91606 1.97298 1.84205 2.10234 2.08860 2.09148 1.94343 1.94214 1.88519 1.93507 1.88223 1.87263 2.09627 2.08957 2.09735 2.09350 2.07687 2.11256 2.15860 1.90731 2.21647 1.92023 1.92885 1.94104 1.89053 1.89316 1.88876 1.92927 1.91943 1.94005 1.89028 1.88933 1.89427 2.09758 2.09010 2.09550 2.09961 2.08859 2.09498 2.08790 2.09722 2.09806 1.83150 1.91866 1.91785 1.94277 1.94206 1.90980 3.17498 3.12379 3.14314 3.14125 2.86634 0.78347 -1.24936 0.00462 -3.09642 3.13833 1.04755 -1.05532 2.80045 -0.38302 -1.39935 1.70037 0.65217 -2.53129 1.65549 -2.45221 -0.40236 -2.51581 -0.34032 1.70953 -0.41465 1.76083 -2.47250 -0.50255 2.68130 -2.55974 0.62412 1.59194 -1.50739 3.10078 -0.04166 0.00113 -3.14131 -3.10555 0.05967 -0.00557 -3.12353 1.01152 -1.07543 3.10954 -3.10320 1.09304 -1.00518 -1.05205 -3.13900 1.04597 1.06201 -1.02437 -3.12261 -1.11044 3.08636 0.98812 3.12736 1.04097 -1.05726 0.00172 -3.13952 -3.13903 0.00292 0.00721 -3.13228 3.12467 -0.01481 -0.00011 3.13923 3.14113 -0.00272 -0.00436 3.13949 3.13513 -0.00421 0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00010 -0.00002 0.00001 0.00039 0.00034 0.00037 0.00004 -0.00004 -0.00016 -0.00016 -0.00016 0.00063 0.00082 0.00061 0.00080 0.00065 0.00084 0.00028 0.00028 0.00025 0.00024 0.00024 0.00021 0.00030 0.00030 0.00027 -0.00028 -0.00037 -0.00030 -0.00039 -0.00031 -0.00040 0.00015 0.00019 -0.00004 0.00000 -0.00015 -0.00017 0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00016 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00007 -0.00012 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00000 -0.00003 -0.00001 -0.00012 0.00012 0.00003 -0.00009 0.00006 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00006 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00020 -0.00025 -0.00003 0.00006 -0.00067 -0.00050 -0.00052 0.00004 -0.00006 0.00075 0.00078 0.00076 -0.00036 -0.00043 -0.00047 -0.00053 -0.00043 -0.00049 0.00051 0.00051 0.00044 0.00051 0.00052 0.00044 0.00041 0.00041 0.00034 0.00011 0.00000 0.00020 0.00009 0.00010 0.00000 -0.00007 -0.00014 -0.00001 -0.00008 0.00007 0.00012 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00019 0.00001 0.00006 0.00003 -0.00001 0.00000 0.00008 -0.00013 0.00006 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00000 -0.00007 -0.00001 -0.00006 0.00011 0.00004 -0.00008 0.00006 0.00003 0.00000 -0.00005 -0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00007 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00025 -0.00035 -0.00004 0.00007 -0.00028 -0.00016 -0.00015 0.00008 -0.00010 0.00059 0.00062 0.00059 0.00027 0.00039 0.00015 0.00027 0.00022 0.00034 0.00079 0.00079 0.00069 0.00075 0.00076 0.00065 0.00070 0.00071 0.00060 -0.00017 -0.00037 -0.00009 -0.00029 -0.00021 -0.00041 0.00008 0.00005 -0.00004 -0.00008 -0.00008 -0.00005 0.00004 0.00007 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 0.00002 0.00000 0.00006 0.00004 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00005 2.77956 1.87700 2.64273 2.80380 2.35035 2.90804 2.97175 2.80036 2.67221 2.67226 2.93683 2.93781 2.79365 2.09763 2.66797 2.06940 2.67020 2.06552 2.33315 2.08854 2.08765 2.08610 2.08773 2.08853 2.08557 2.67262 2.07064 2.67146 2.07097 2.07115 2.07611 2.08383 2.08328 1.87156 2.02248 1.87442 1.91679 1.94157 1.91600 1.97309 1.84208 2.10226 2.08866 2.09151 1.94343 1.94209 1.88517 1.93513 1.88225 1.87261 2.09625 2.08953 2.09740 2.09349 2.07687 2.11258 2.15867 1.90727 2.21644 1.92021 1.92885 1.94104 1.89055 1.89317 1.88877 1.92927 1.91943 1.94006 1.89028 1.88933 1.89427 2.09758 2.09014 2.09546 2.09961 2.08857 2.09501 2.08791 2.09719 2.09808 1.83149 1.91866 1.91787 1.94275 1.94206 1.90982 3.17473 3.12344 3.14309 3.14131 2.86607 0.78331 -1.24951 0.00470 -3.09652 3.13893 1.04817 -1.05473 2.80072 -0.38262 -1.39920 1.70064 0.65239 -2.53095 1.65628 -2.45142 -0.40167 -2.51506 -0.33957 1.71018 -0.41395 1.76154 -2.47190 -0.50272 2.68093 -2.55983 0.62383 1.59173 -1.50780 3.10086 -0.04161 0.00108 -3.14139 -3.10563 0.05962 -0.00553 -3.12346 1.01149 -1.07546 3.10950 -3.10318 1.09306 -1.00517 -1.05210 -3.13904 1.04592 1.06197 -1.02442 -3.12266 -1.11047 3.08633 0.98809 3.12731 1.04093 -1.05731 0.00174 -3.13952 -3.13897 0.00296 0.00719 -3.13226 3.12463 -0.01482 -0.00011 3.13924 3.14115 -0.00269 -0.00436 3.13948 3.13508 -0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.002832 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.421756e-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 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 11 11 11 12 12 12 14 14 15 15 16 17 17 17 4 30 9 17 9 5 9 10 7 8 11 12 13 18 14 19 15 20 13 21 22 23 24 25 26 16 27 16 28 29 31 32 33 1.4708 0.9933 1.3984 1.4837 1.2438 1.5389 1.5725 1.482 1.414 1.4141 1.5541 1.5546 1.4783 1.11 1.4119 1.0951 1.413 1.093 1.2346 1.1052 1.1047 1.1039 1.1048 1.1052 1.1036 1.4143 1.0957 1.4137 1.0959 1.096 1.0986 1.1027 1.1024 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 9 1 1 1 5 5 9 4 4 7 11 11 11 12 12 13 5 5 14 5 5 15 2 2 3 6 6 6 21 21 22 6 6 6 24 24 25 7 7 16 8 8 16 14 14 15 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 30 17 5 9 10 9 10 10 7 8 8 12 13 18 13 18 18 14 19 19 15 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 31 32 33 32 33 33 107.2343 115.8841 107.3961 109.828 111.2445 109.7823 113.0434 105.5415 120.4555 119.6681 119.8331 111.3503 111.2765 108.0133 110.8713 107.844 107.2939 120.1074 119.7234 120.1692 119.9488 118.996 121.041 123.6787 109.2806 126.9943 110.0213 110.5152 111.2133 108.3196 108.4703 108.218 110.5391 109.9754 111.1568 108.305 108.2509 108.5335 120.1826 119.7542 120.0632 120.2989 119.6676 120.0334 119.6281 120.1619 120.2098 104.9372 109.9313 109.8848 111.3125 111.2721 109.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 4 6 4 10 13 10 13 10 13 27 26 27 -1 -1 -2 181.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.98 180.0884 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 30 30 30 17 17 9 9 9 1 1 9 9 10 10 1 1 1 5 5 5 9 9 9 1 1 5 5 10 10 4 4 8 8 4 4 7 7 12 12 12 13 13 13 18 18 18 11 11 11 13 13 13 18 18 18 5 5 19 19 5 5 20 20 7 7 27 27 8 8 28 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 4 4 4 9 9 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 9 10 3 4 31 32 33 7 8 7 8 7 8 11 12 18 11 12 18 11 12 18 2 3 2 3 2 3 14 19 14 19 15 20 15 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 164.2294 44.8894 -71.5831 0.2646 -177.4115 179.8133 60.0203 -60.4653 160.454 -21.9452 -80.1767 97.4241 37.3669 -145.0323 94.8525 -140.5013 -23.0536 -144.1453 -19.4992 97.9486 -23.7578 100.8884 -141.6639 -28.7939 153.6274 -146.6621 35.7592 91.2114 -86.3673 177.6613 -2.387 0.0645 -179.9839 -177.9351 3.4191 -0.3192 -178.965 57.9558 -61.6176 178.1635 -177.8 62.6266 -57.5923 -60.2782 -179.8516 59.9295 60.8488 -58.6924 -178.9123 -63.6237 176.8351 56.6152 179.1846 59.6435 -60.5765 0.0985 -179.8814 -179.8529 0.1672 0.413 -179.4665 179.0307 -0.8488 -0.0064 179.8645 179.9734 -0.1556 -0.2496 179.8795 179.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488235 0.000000 3.565650 2.263861 0.000000 1.432087 2.367946 2.508319 0.000000 2.359677 3.611788 3.034548 1.520761 0.000000 4.806493 5.329719 5.335925 4.109535 4.885099 0.000000 3.671705 4.327261 2.945499 2.532380 1.402098 5.221248 0.000000 2.635311 4.509294 4.308099 2.527383 1.401019 5.721601 2.430532 0.000000 2.423445 1.374349 1.203095 1.561146 2.548140 4.837418 3.019871 3.702140 0.000000 2.377286 3.114583 3.186633 1.450466 2.470864 2.659401 3.152096 3.454698 2.430108 0.000000 5.559346 5.449097 5.564415 4.867769 5.883533 1.535446 6.155865 6.873370 5.176146 3.498684 0.000000 5.765326 6.370914 5.875545 4.851828 5.227313 1.535391 5.222706 6.056081 5.607290 3.496928 2.537358 0.000000 3.437207 4.054765 4.088729 2.656647 3.521981 1.452964 4.004802 4.428372 3.477654 1.206440 2.451445 2.448425 0.000000 4.766648 5.626937 4.180979 3.814729 2.420189 6.285789 1.396867 2.799630 4.351258 4.423330 7.334199 6.047164 5.181995 0.000000 4.026663 5.768420 5.228665 3.812521 2.420713 6.707141 2.800709 1.397773 4.848976 4.644356 7.945310 6.778911 5.516115 2.422700 0.000000 4.909477 6.241113 5.178519 4.315396 2.794820 6.955085 2.423658 2.423052 5.112625 5.038749 8.149023 6.774961 5.835308 1.399145 1.398272 0.000000 3.903223 1.453650 2.702374 3.743286 4.852926 6.394988 5.341348 5.790544 2.412662 4.413548 6.234890 7.421233 5.239721 6.592774 6.961137 7.310508 0.000000 4.986629 5.850076 6.161631 4.579951 5.354623 1.127147 5.887363 5.964685 5.501946 3.194457 2.174679 2.173983 2.096853 6.893890 6.961142 7.377437 6.995677 0.000000 4.080729 4.152203 2.365773 2.737453 2.167744 4.971544 1.093095 3.421003 2.777888 3.112600 5.693144 4.938484 3.840805 2.163606 3.893711 3.415047 4.991062 5.802294 0.000000 2.235523 4.480841 4.812284 2.721873 2.162268 5.855786 3.418416 1.093251 3.980965 3.627693 6.989709 6.397784 4.580893 3.892849 2.168639 3.417256 5.813282 5.926180 4.319817 0.000000 6.583845 6.527658 6.622598 5.924991 6.880180 2.183266 7.107318 7.824274 6.269011 4.524894 1.095629 2.790942 3.406038 8.219931 8.846437 9.024251 7.271551 2.517498 6.639500 7.931393 0.000000 5.751898 5.266652 5.054893 4.859913 5.831997 2.191357 5.900421 6.976145 4.890832 3.607536 1.097004 2.812133 2.746479 7.090256 8.006034 8.056637 5.887141 3.105335 5.266393 7.224924 1.766943 0.000000 5.279274 5.022504 5.558675 4.811935 6.030763 2.189211 6.490395 6.975180 5.028583 3.568836 1.096123 3.498421 2.717924 7.755460 8.165392 8.510315 5.744921 2.521329 6.073667 6.951543 1.769935 1.767076 0.000000 5.964998 6.255967 5.414043 4.849326 5.147194 2.191786 4.881552 6.144348 5.368118 3.611089 2.809283 1.096954 2.747669 5.694123 6.805630 6.607352 7.181867 3.105121 4.408952 6.636241 3.154783 2.639258 3.821293 0.000000 6.761173 7.334675 6.895694 5.911308 6.313039 2.183944 6.296124 7.096039 6.639938 4.523448 2.797053 1.095334 3.403975 7.065369 7.785631 7.771601 8.337975 2.513591 5.990789 7.398318 2.603651 3.168275 3.803333 1.767854 0.000000 5.637625 6.617517 6.072063 4.774830 4.875182 2.188575 4.879258 5.516785 5.756971 3.557545 3.498456 1.096936 2.707058 5.522296 6.092366 6.094618 7.787385 2.523699 4.797798 5.886048 3.801638 3.820794 4.349696 1.765940 1.770669 0.000000 5.752022 6.347340 4.613402 4.686115 3.406503 6.812113 2.155367 3.888208 5.019080 5.174480 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85944 0.93915 0.92989 1.16631 1.23826 1.05693 0.38558 0.42809 0.32121 1.13232 0.85937 0.94652 0.87070 1.22503 1.01156 1.21153 0.43576 0.17925 0.40556 1.13245 0.85920 0.97495 0.83188 1.06015 1.27044 1.08258 0.36475 0.41993 0.19058 1.17432 0.81370 0.73947 0.62908 0.92795 0.88368 0.76960 0.09261 0.04408 -0.02834 1.17434 0.81388 0.75234 0.41293 0.85335 0.81990 0.93562 -0.08701 0.13563 -0.17171 1.17427 0.81418 0.72858 0.56933 0.86159 0.87319 0.91607 0.05188 0.04370 0.12439 1.17434 0.81398 0.75225 0.54946 0.90223 0.80078 0.92966 0.12918 0.16006 0.14931 1.17436 0.81401 0.75326 0.54374 0.88007 0.79844 0.94814 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2.8982 0.7475 -0.2402 3.0026 -88.5483 -85.7104 -100.9766 4.1228 -0.5953 -1.6207 3.1968 6.0347 -9.2315 4.1228 -0.5953 -1.6207 -34.9264 78.3536 -35.1456 13.0601 -24.5945 -14.4057 -17.5228 -4.2405 -3.2272 2.9180 -3313.9325 -1944.0960 -640.1548 84.7220 -29.3336 91.0769 17.7302 -44.5117 -53.3411 -862.5472 -653.6902 -480.1078 -6.6738 -22.1300 48.6678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.621580 0.000000 3.649020 2.330579 0.000000 1.470777 2.425034 2.524604 0.000000 2.425832 3.682626 2.970653 1.538867 0.000000 4.907745 5.297098 5.362494 4.194537 5.018905 0.000000 3.734273 4.619877 3.263826 2.563889 1.414038 4.942969 0.000000 2.730399 4.342095 3.900170 2.553844 1.414120 6.277879 2.447195 0.000000 2.491003 1.398443 1.243755 1.572540 2.545394 4.854790 3.291185 3.442088 0.000000 2.436996 3.126050 3.198945 1.481956 2.519849 2.712864 2.957083 3.749933 2.432672 0.000000 5.672676 5.396349 5.636612 4.976468 6.030542 1.554097 6.010770 7.328275 5.215126 3.589936 0.000000 5.901001 6.370388 5.905199 4.966938 5.395000 1.554627 4.909879 6.686511 5.651612 3.566841 2.567352 0.000000 3.515089 4.026973 4.102160 2.716224 3.623700 1.478326 3.757154 4.879784 3.479245 1.234644 2.503601 2.497980 0.000000 4.852825 5.863639 4.341890 3.861643 2.448619 6.152003 1.411855 2.825752 4.531145 4.338203 7.291238 5.888031 5.073614 0.000000 4.130686 5.649523 4.840506 3.854911 2.447718 7.265574 2.822979 1.412991 4.643578 4.911619 8.408724 7.431183 5.950904 2.444480 0.000000 5.015744 6.303259 5.028571 4.370455 2.832199 7.217317 2.449735 2.451662 5.093829 5.153807 8.398143 7.090970 6.037211 1.414259 1.413698 0.000000 4.080650 1.483694 2.752246 3.811174 4.924403 6.285081 5.704075 5.548523 2.443064 4.407276 6.077805 7.326092 5.163461 6.879049 6.753549 7.343478 0.000000 5.069926 5.823274 6.176608 4.643767 5.475352 1.110021 5.541728 6.600097 5.507752 3.222812 2.171241 2.169468 2.096002 6.705712 7.600796 7.652750 6.909051 0.000000 4.123372 4.638408 3.159979 2.763036 2.175826 4.206910 1.095078 3.438112 3.309053 2.655208 5.194159 4.038418 3.181711 2.178652 3.918053 3.442649 5.633988 4.946763 0.000000 2.327323 4.130272 4.250219 2.733207 2.166328 6.634726 3.431102 1.093029 3.566061 4.043287 7.608640 7.252297 5.209230 3.918570 2.187245 3.447895 5.350512 6.854512 4.331369 0.000000 6.697345 6.486340 6.703279 6.035301 7.029506 2.193809 6.924790 8.326521 6.316956 4.612627 1.105204 2.796733 3.454042 8.144624 9.363407 9.288617 7.122986 2.506931 6.066658 8.626524 0.000000 5.868050 5.196038 5.121938 4.967783 5.967176 2.199777 5.824214 7.326538 4.925231 3.696733 1.104733 2.833561 2.792222 7.088472 8.365466 8.267532 5.689318 3.096497 4.919727 7.682338 1.791492 0.000000 5.376373 4.967384 5.652033 4.911202 6.164380 2.208027 6.386058 7.374405 5.070447 3.658932 1.103913 3.533025 2.763543 7.737828 8.570426 8.734651 5.602713 2.521908 5.689106 7.498950 1.792528 1.789299 0.000000 6.105650 6.238470 5.433799 4.968080 5.313938 2.200584 4.650336 6.675043 5.408140 3.682546 2.827853 1.104778 2.793591 5.594188 7.360949 6.901181 7.051263 3.095482 3.643570 7.329602 3.157426 2.645722 3.847749 0.000000 6.889661 7.320117 6.935011 6.026782 6.490200 2.193680 5.992119 7.764203 6.684668 4.594016 2.802035 1.105196 3.449374 6.913604 8.492130 8.121796 8.219629 2.499894 5.111529 8.310437 2.576649 3.175352 3.810469 1.791357 0.000000 5.773228 6.643476 6.090544 4.884661 5.047594 2.207573 4.486151 6.235668 5.804119 3.611105 3.532361 1.103637 2.747975 5.305230 6.844629 6.446160 7.735203 2.523006 3.745980 6.859743 3.809554 3.848239 4.386486 1.789483 1.793009 0.000000 5.836826 6.682567 4.951838 4.736919 3.439570 6.441686 2.174737 3.921478 5.306477 4.993145 7.562452 5.919008 5.545340 1.095736 3.439000 2.180224 7.614045 7.054848 2.505989 5.014270 8.331100 7.290353 8.138745 5.514289 6.871067 5.315296 0.000000 4.746563 6.348224 5.718112 4.727535 3.438693 8.248683 3.918868 2.174966 5.478726 5.861493 9.400807 8.459058 6.923523 3.439042 1.095908 2.179542 7.414599 8.515016 5.013933 2.519139 10.360049 9.393670 9.506485 8.431666 9.508907 7.840664 4.346959 0.000000 6.076211 7.359924 5.997402 5.466406 3.928202 8.173002 3.443084 3.445052 6.147397 6.219838 9.383437 7.922997 7.054924 2.181506 2.181513 1.096004 8.350164 8.597802 4.348683 4.356381 10.239266 9.237246 9.768025 7.709033 8.915432 7.215928 2.513857 2.513683 0.000000 0.993259 2.130578 3.766361 2.003846 3.269400 4.937235 4.511367 3.653411 2.526413 2.698012 5.455836 6.117398 3.632506 5.713037 5.063774 5.944905 3.528056 5.086103 4.750102 3.170916 6.483513 5.661980 4.984592 6.329738 7.048476 6.151545 6.662458 5.652223 7.013363 0.000000 4.442041 2.061220 3.815586 4.482197 5.709750 6.746464 6.610430 6.235982 3.321542 5.019789 6.430141 7.932573 5.702644 7.812335 7.501121 8.209397 1.098624 7.252742 6.564470 5.877240 7.430457 6.152155 5.785903 7.758948 8.768583 8.379049 8.593952 8.088660 9.228900 3.701197 0.000000 4.702261 2.129032 2.736003 4.153510 5.267605 5.968794 5.813882 6.101677 2.730475 4.449982 5.571627 6.926229 5.010466 7.021075 7.263677 7.671175 1.102710 6.706929 5.543113 6.064703 6.571149 5.029899 5.175423 6.544589 7.760382 7.454628 7.629325 8.026004 8.671573 4.189671 1.817571 0.000000 4.481820 2.128230 2.738180 4.183361 5.016374 7.112387 5.771475 5.463936 2.732852 5.024289 7.006966 8.035849 5.906194 6.791087 6.535428 7.133097 1.102425 7.775051 5.826320 5.277967 8.066900 6.554692 6.613892 7.683910 8.980609 8.367453 7.527920 7.117984 8.071526 4.088432 1.816898 1.799955 0.000000 0.5124678 0.3314739 0.2373020 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8140 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.35D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.312935869025 -767.308011182410 0.004924686615 -767.547225157611 -0.239213975201 -767.570600663445 -0.023375505834 -767.673981866539 -0.103381203094 -767.677504551315 -0.003522684776 -767.677869788304 -0.000365236989 -767.678077817964 -0.000208029659 -767.678092986557 -0.000015168593 -767.678074810880 0.000018175676 -767.678074943402 -0.000000132522 -767.678075068942 -0.000000125540 -767.678075210315 -0.000000141373 -767.678075233610 -0.000000023295 -767.678075236085 -0.000000002475 -767.678075236103 -0.000000000018 -767.678075236132 -0.000000000029 -767.678075236 17 7.647779421834e+02 -4.124109016482e+03 1.425373872602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14023020e+00 2.94093756e-01 -9.45012323e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003634809 0.004047833 -0.027765652 0.005364366 0.000849389 -0.015472955 -0.014023967 -0.001912252 0.066903448 -0.006531471 0.009351396 0.005532993 0.003131658 0.001868309 0.002666907 0.007433981 -0.006997923 -0.009786329 0.006689087 0.000487831 0.008268548 0.002119021 0.003069986 -0.011965437 0.008997996 -0.005494977 -0.051441627 -0.027661760 0.018979497 0.002403399 0.007160856 0.003169105 0.000574862 -0.002379898 -0.007861960 0.001748423 0.030476242 -0.022803623 -0.002045780 -0.001824995 -0.002843600 0.008421261 -0.005257527 -0.001836225 -0.005744861 -0.009589063 -0.005671093 0.002057124 0.004430149 0.004077665 -0.002613917 -0.001773299 0.002439811 0.009236255 0.000070422 -0.000644663 0.000032940 0.000768283 0.000467462 0.001533002 0.004687875 -0.004874453 -0.000576556 -0.002934979 0.000813230 0.004792747 0.000843240 0.004340225 -0.003490323 -0.000801484 0.003427852 0.004444240 0.006052373 -0.003329970 -0.000843784 -0.003771297 -0.001854932 -0.002374699 -0.001041087 -0.001522928 0.004501302 -0.003130106 -0.001005940 -0.003805317 -0.004431507 -0.002715165 0.000963236 -0.000344574 0.000380425 0.003617673 0.001677083 0.006620499 0.002148958 0.001806509 0.001562180 0.005018111 -0.002577319 0.005417009 0.003061806 0.066903448 0.011334493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.691159869682 -767.691191059167 -0.000031189484 -767.691190539890 0.000000519277 -767.691191237664 -0.000000697774 -767.691191292488 -0.000000054824 -767.691191307794 -0.000000015306 -767.691191308433 -0.000000000640 -767.691191308408 0.000000000026 -767.691191308467 -0.000000000059 -767.691191308 9 7.638182526164e+02 -4.092106662883e+03 1.409922656587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823566 -18.774111 -18.766965 -10.039688 -10.004252 -9.962342 -9.935741 -9.914197 -9.913862 -9.907038 -9.900061 -9.899344 -9.898850 -9.898571 -9.895694 -9.894387 -9.893220 -1.023739 -0.948376 -0.938625 -0.773834 -0.745493 -0.722553 -0.676975 -0.669397 -0.664970 -0.626302 -0.623359 -0.559042 -0.544322 -0.539255 -0.516437 -0.486733 -0.476937 -0.453618 -0.438784 -0.429309 -0.422679 -0.404974 -0.403331 -0.390984 -0.386075 -0.376642 -0.371404 -0.365422 -0.359415 -0.345360 -0.331296 -0.326407 -0.314874 -0.312572 -0.311910 -0.311661 -0.301103 -0.291508 -0.274017 -0.261536 -0.240563 -0.228193 -0.219690 -0.216489 -0.215443 -0.062418 -0.036345 -0.028192 -0.007679 0.021057 0.029126 0.077972 0.083008 0.092221 0.100620 0.104576 0.112780 0.117350 0.123163 0.136029 0.141473 0.141548 0.149737 0.154174 0.155929 0.161071 0.164040 0.168719 0.179660 0.181721 0.184781 0.186616 0.198076 0.206964 0.213034 0.220159 0.232704 0.235512 0.238616 0.248156 0.261890 0.271329 0.275083 0.276410 0.279543 0.285639 0.294481 0.298073 0.302877 0.317037 0.321878 0.330904 0.344888 0.348864 0.361065 0.364710 0.369924 0.379232 0.384845 0.396116 0.406311 0.408481 0.413410 0.420190 0.430062 0.440763 0.453393 0.460175 0.465252 0.489945 0.491572 0.498758 0.513978 0.532129 0.552931 0.561353 0.588054 0.599132 0.613667 0.630022 0.636107 0.650354 0.662335 0.670759 0.674468 0.714038 0.729662 0.750215 0.760453 0.807069 0.824045 0.838994 0.851267 0.863731 0.888532 0.894978 0.917175 0.921581 0.935683 0.940788 0.958418 0.980749 0.992144 1.021776 1.030470 1.045190 1.055478 1.057223 1.063149 1.071954 1.078515 1.100923 1.112573 1.129029 1.138987 1.158816 1.171494 1.205831 1.208917 1.279435 1.295495 1.334522 1.359469 1.381741 1.502799 1.666764 1.686778 1.803062 22.307038 22.418801 22.479376 22.489815 22.551553 22.567154 22.577981 22.607329 22.641292 22.663405 22.692313 22.703012 22.787006 22.887270 41.482141 41.531146 41.568660 29.116296 29.116628 29.116991 15.956043 15.958915 15.958621 15.959547 15.950491 15.954269 15.951801 15.956006 15.955626 15.955907 15.954484 15.954462 15.957245 15.957242 2.480131 2.742981 2.596122 1.541715 1.466949 1.687476 1.652173 1.660134 1.678254 1.716486 1.359951 1.449405 1.566517 1.558025 1.668830 1.605954 1.374337 1.254321 1.107444 1.323372 2.027281 1.348472 1.270431 1.544764 1.423734 1.252424 1.209794 1.214411 1.590756 1.004099 1.266776 1.976630 1.161947 1.481698 1.264123 1.521684 1.530142 1.479313 2.214177 2.141945 1.577516 1.541079 1.790214 1.456649 1.397915 2.250267 1.531048 1.421030 1.734886 1.737744 1.804215 1.255920 1.321125 1.566717 1.682697 1.165428 1.121808 1.350675 1.588172 1.465252 1.558011 1.252428 1.392593 1.275494 1.658932 1.314132 1.131261 1.239164 1.193261 1.367583 1.217231 1.608951 1.327576 1.548184 1.269132 1.261528 1.248091 1.522037 1.646450 1.535567 1.831144 1.455927 1.474011 1.553577 1.419355 1.404411 1.622556 1.625726 1.833055 1.458241 1.590440 1.150122 1.462933 1.437317 1.787062 1.789900 1.878046 1.668959 1.987184 1.721236 2.158668 1.698427 1.794305 1.791955 2.103692 1.859060 1.823702 2.263613 1.780898 1.954228 2.160714 2.443186 1.953559 1.714009 1.941433 1.908360 2.181601 2.466601 2.085137 2.667896 2.697139 2.364650 1.976801 1.965491 1.865273 2.549155 2.882951 2.549479 2.454539 2.760262 2.595238 2.772504 2.804785 2.824379 3.162694 2.604421 3.390918 3.041568 2.995630 3.075295 3.017818 2.965123 3.030002 2.789412 2.737185 2.624920 2.704847 2.957685 2.711760 2.606822 2.640581 2.766162 2.717220 2.596978 2.888453 2.943370 2.650413 2.603978 2.564824 2.778173 3.301573 3.097297 2.774700 3.469005 2.946863 5.074527 5.258970 5.206124 57.403141 57.396241 57.389698 57.390133 57.406427 57.406110 57.399620 57.397029 57.391607 57.389730 57.393459 57.390334 57.382092 57.451151 105.849070 105.842545 105.843356 7.638182526164D+02 PT3844.800S 2018-03-15T05:54:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.457146 -0.277602 -0.186907 -0.046139 0.360724 -0.157174 -0.361259 -0.381078 0.191061 0.047475 -0.698304 -0.694189 -0.021586 -0.255589 -0.230200 -0.243356 -0.500597 0.230415 0.263945 0.289160 0.219943 0.223933 0.227773 0.223331 0.217478 0.236258 0.228556 0.228528 0.228824 0.370385 0.233207 0.246126 0.244004 0.00000 -9.96234 -9.93574 -9.91420 -9.91386 -9.90704 -9.90006 -9.89934 -9.89885 -9.89857 -9.89569 -9.89439 -9.89322 -1.02374 -0.94838 -0.93863 -0.77383 -0.74549 -0.72255 -0.67698 -0.66940 -0.66497 -0.62630 -0.62336 -0.55904 -0.54432 -0.53925 -0.51644 -0.48673 -0.47694 -0.45362 -0.43878 -0.42931 -0.42268 -0.40497 -0.40333 -0.39098 -0.38607 -0.37664 -0.37140 -0.36542 -0.35942 -0.34536 -0.33130 -0.32641 -0.31487 -0.31257 -0.31191 -0.31166 -0.30110 -0.29151 -0.27402 -0.26154 -0.24056 -0.22819 -0.21969 -0.21649 -0.21544 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85937 0.94527 0.93616 1.20669 1.20109 1.02548 0.41467 0.40255 0.32752 1.13239 0.85933 0.94884 0.88578 1.21171 1.01637 1.19125 0.42519 0.21055 0.41120 1.13255 0.85911 0.98024 0.85020 1.06035 1.25910 1.05374 0.36720 0.42310 0.21137 1.17442 0.81370 0.73729 0.65474 0.91252 0.87371 0.75108 0.11415 0.03730 -0.00400 1.17438 0.81390 0.75142 0.43048 0.87148 0.83730 0.88031 -0.14493 0.03498 -0.04345 1.17431 0.81416 0.72812 0.58192 0.84824 0.86686 0.91652 0.06227 0.05378 0.11860 1.17438 0.81399 0.75314 0.55967 0.93421 0.82157 0.85739 0.12821 0.15179 0.16211 1.17438 0.81402 0.75302 0.55656 0.89793 0.83703 0.87842 0.02694 0.22363 0.22591 1.17468 0.81383 0.80433 0.27858 0.73121 0.82692 0.86158 0.15625 0.06350 0.07543 1.17443 0.81367 0.74293 0.28946 0.89560 0.84959 0.82579 0.04178 0.11034 0.22733 1.17427 0.81434 0.72741 0.69110 0.87529 0.90546 0.91724 0.16461 0.19184 0.21997 1.17427 0.81434 0.72736 0.69228 0.92615 0.87540 0.89673 0.21685 0.16600 0.19104 1.17457 0.81366 0.75322 0.38753 0.90146 0.84282 0.77672 0.04578 0.14379 0.18284 1.17441 0.81413 0.75468 0.52484 0.90402 0.83464 0.86751 -0.02381 0.20847 0.17745 1.17441 0.81414 0.75429 0.52647 0.92168 0.82370 0.85951 0.11737 0.12397 0.10858 1.17443 0.81416 0.75585 0.53526 0.92239 0.82615 0.85205 0.11479 0.16288 0.08194 1.17438 0.81433 0.75298 0.67263 0.96721 0.75582 0.90365 0.19511 0.10471 0.15346 0.51041 0.25322 0.51411 0.24696 0.51151 0.21108 0.51079 0.27293 0.50959 0.27040 0.51081 0.26276 0.50965 0.27187 0.51080 0.27408 0.51027 0.25626 0.51632 0.26009 0.51630 0.25941 0.51620 0.25810 0.47707 0.15257 0.51284 0.25184 0.50944 0.24466 0.50939 0.24145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451161 -0.292584 -0.196960 -0.064930 0.394123 -0.164778 -0.356457 -0.387840 0.213700 0.029070 -0.681532 -0.680435 -0.022387 -0.236341 -0.224129 -0.239899 -0.494287 0.236369 0.238929 0.277411 0.216282 0.220010 0.226435 0.218480 0.215121 0.233473 0.223591 0.224286 0.225703 0.370354 0.235317 0.245898 0.249166 0.00000 1.15653844e+00 4.40919323e-01 1.17049923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9396 1.1207 0.2975 3.1600 -85.5737 -83.2561 -105.3857 2.4398 1.2620 -5.2865 5.8315 8.1490 -13.9805 2.4398 1.2620 -5.2865 -39.3841 83.4057 -16.0160 17.2699 -17.8404 -11.3489 -7.9893 2.4109 4.7927 10.9024 -3470.8284 -1885.4889 -614.6032 67.9393 -64.0899 132.5782 92.3741 -99.4160 43.0017 -906.8098 -714.2913 -452.3452 -0.7849 -50.0278 43.7788 0 -767.6911913 7.244E-9 1.661E-5 4.3355413,6.0586109,-10.3941522,1.8139047,0.9382913,-3.9303743 C01 [X(C14H16O3)] 1.1565384 0.4409193 0.1170499 @ 0.000001071 0.000014705 -0.000055027 0.000009901 0.000002308 -0.000030662 -0.000010346 -0.000011399 0.000000325 0.000040083 -0.000071198 0.000053360 -0.000032877 0.000025969 -0.000010288 -0.000004544 -0.000022722 0.000002407 -0.000011135 -0.000026992 0.000027356 0.000019889 0.000004586 -0.000003461 0.000007769 0.000017634 0.000032958 -0.000039144 0.000036977 -0.000014489 0.000000754 0.000007091 0.000001786 0.000004263 -0.000000142 -0.000004555 0.000014666 0.000011399 -0.000003260 0.000033528 0.000006364 0.000001685 -0.000012789 -0.000018847 0.000019814 -0.000016189 0.000011650 -0.000025484 -0.000008055 -0.000002256 0.000012929 -0.000000430 0.000005716 -0.000000427 0.000003428 0.000002609 -0.000004791 0.000000365 -0.000000552 0.000002359 0.000000018 -0.000003067 -0.000003140 -0.000001888 -0.000000671 0.000000917 -0.000000399 0.000002193 -0.000003015 -0.000000159 0.000000009 -0.000001603 0.000002983 -0.000002216 -0.000002907 -0.000000449 -0.000000644 -0.000002812 -0.000003631 -0.000003604 -0.000001158 0.000000408 0.000002916 -0.000003427 0.000001241 -0.000003057 0.000002977 -0.000000265 0.000013109 0.000004164 -0.000000542 0.000002620 0.000001570 0.000003619 -0.000001001 0.000002323 -0.000001145 0.000000512 0.000003577 216.1479999999999 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000271978 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21481.inp" -scrdir="/scratch/" chk=000271978-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 000271978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000039 0.094737 0.030134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.367486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.6745331139 202 472 202 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.621580 0.000000 3.649020 2.330579 0.000000 1.470777 2.425033 2.524605 0.000000 2.425832 3.682625 2.970654 1.538868 0.000000 4.907745 5.297098 5.362494 4.194537 5.018905 0.000000 3.734273 4.619877 3.263827 2.563889 1.414038 4.942969 0.000000 2.730399 4.342095 3.900171 2.553845 1.414121 6.277879 2.447195 0.000000 2.491004 1.398443 1.243755 1.572540 2.545393 4.854790 3.291185 3.442088 0.000000 2.436997 3.126049 3.198946 1.481956 2.519849 2.712864 2.957084 3.749934 2.432671 0.000000 5.672677 5.396348 5.636612 4.976468 6.030542 1.554097 6.010770 7.328275 5.215126 3.589936 0.000000 5.901001 6.370388 5.905200 4.966938 5.395000 1.554627 4.909879 6.686511 5.651612 3.566841 2.567353 0.000000 3.515089 4.026973 4.102160 2.716224 3.623700 1.478326 3.757154 4.879783 3.479245 1.234644 2.503602 2.497981 0.000000 4.852825 5.863638 4.341890 3.861644 2.448618 6.152003 1.411854 2.825752 4.531144 4.338204 7.291238 5.888032 5.073614 0.000000 4.130686 5.649522 4.840506 3.854911 2.447718 7.265574 2.822979 1.412990 4.643578 4.911619 8.408724 7.431184 5.950904 2.444481 0.000000 5.015743 6.303259 5.028572 4.370456 2.832199 7.217317 2.449735 2.451662 5.093829 5.153808 8.398143 7.090971 6.037211 1.414259 1.413698 0.000000 4.080651 1.483694 2.752246 3.811173 4.924403 6.285082 5.704076 5.548523 2.443064 4.407276 6.077805 7.326093 5.163461 6.879048 6.753549 7.343478 0.000000 5.069926 5.823273 6.176608 4.643766 5.475351 1.110021 5.541728 6.600097 5.507751 3.222812 2.171240 2.169468 2.096002 6.705712 7.600796 7.652750 6.909051 0.000000 4.123372 4.638407 3.159979 2.763036 2.175825 4.206910 1.095079 3.438112 3.309052 2.655208 5.194160 4.038419 3.181711 2.178651 3.918053 3.442649 5.633988 4.946763 0.000000 2.327324 4.130272 4.250219 2.733208 2.166328 6.634726 3.431102 1.093029 3.566061 4.043287 7.608640 7.252298 5.209230 3.918569 2.187244 3.447895 5.350512 6.854513 4.331369 0.000000 6.697345 6.486340 6.703278 6.035301 7.029506 2.193808 6.924790 8.326520 6.316955 4.612627 1.105203 2.796733 3.454042 8.144623 9.363407 9.288617 7.122986 2.506931 6.066658 8.626524 0.000000 5.868050 5.196039 5.121939 4.967783 5.967177 2.199777 5.824214 7.326539 4.925231 3.696733 1.104733 2.833562 2.792222 7.088472 8.365467 8.267532 5.689319 3.096497 4.919728 7.682339 1.791492 0.000000 5.376373 4.967383 5.652033 4.911201 6.164379 2.208027 6.386058 7.374405 5.070446 3.658931 1.103912 3.533026 2.763542 7.737827 8.570425 8.734650 5.602713 2.521907 5.689105 7.498950 1.792528 1.789299 0.000000 6.105649 6.238470 5.433799 4.968080 5.313937 2.200583 4.650336 6.675043 5.408139 3.682546 2.827854 1.104778 2.793591 5.594187 7.360949 6.901180 7.051263 3.095482 3.643569 7.329601 3.157426 2.645722 3.847749 0.000000 6.889662 7.320117 6.935012 6.026782 6.490200 2.193681 5.992119 7.764204 6.684668 4.594017 2.802036 1.105196 3.449374 6.913605 8.492131 8.121797 8.219630 2.499895 5.111530 8.310438 2.576649 3.175353 3.810470 1.791358 0.000000 5.773228 6.643475 6.090544 4.884661 5.047594 2.207574 4.486151 6.235667 5.804119 3.611105 3.532362 1.103638 2.747975 5.305230 6.844629 6.446160 7.735203 2.523006 3.745980 6.859743 3.809554 3.848240 4.386486 1.789483 1.793010 0.000000 5.836827 6.682567 4.951839 4.736920 3.439570 6.441686 2.174737 3.921478 5.306477 4.993146 7.562453 5.919008 5.545340 1.095736 3.439001 2.180224 7.614045 7.054849 2.505990 5.014270 8.331101 7.290354 8.138745 5.514289 6.871068 5.315296 0.000000 4.746563 6.348224 5.718113 4.727536 3.438693 8.248683 3.918868 2.174966 5.478726 5.861494 9.400807 8.459059 6.923523 3.439043 1.095908 2.179542 7.414599 8.515016 5.013934 2.519139 10.360049 9.393671 9.506484 8.431665 9.508908 7.840664 4.346959 0.000000 6.076211 7.359923 5.997403 5.466406 3.928202 8.173002 3.443084 3.445052 6.147396 6.219838 9.383437 7.922997 7.054924 2.181506 2.181513 1.096003 8.350163 8.597801 4.348683 4.356380 10.239266 9.237246 9.768024 7.709033 8.915432 7.215927 2.513857 2.513683 0.000000 0.993259 2.130578 3.766361 2.003845 3.269400 4.937235 4.511367 3.653411 2.526414 2.698012 5.455836 6.117398 3.632506 5.713036 5.063774 5.944905 3.528056 5.086103 4.750102 3.170916 6.483513 5.661981 4.984591 6.329737 7.048476 6.151545 6.662458 5.652223 7.013363 0.000000 4.442042 2.061221 3.815586 4.482197 5.709750 6.746464 6.610430 6.235982 3.321543 5.019789 6.430141 7.932574 5.702645 7.812334 7.501121 8.209397 1.098624 7.252742 6.564469 5.877240 7.430457 6.152155 5.785903 7.758948 8.768583 8.379049 8.593953 8.088661 9.228900 3.701197 0.000000 4.702261 2.129032 2.736002 4.153510 5.267605 5.968793 5.813882 6.101677 2.730475 4.449982 5.571626 6.926230 5.010466 7.021075 7.263676 7.671175 1.102710 6.706928 5.543113 6.064703 6.571148 5.029899 5.175423 6.544588 7.760382 7.454628 7.629325 8.026004 8.671573 4.189670 1.817571 0.000000 4.481820 2.128231 2.738179 4.183361 5.016374 7.112387 5.771475 5.463937 2.732853 5.024289 7.006966 8.035850 5.906194 6.791087 6.535428 7.133097 1.102424 7.775050 5.826320 5.277967 8.066900 6.554693 6.613892 7.683909 8.980609 8.367453 7.527921 7.117984 8.071526 4.088432 1.816898 1.799956 0.000000 C14H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:11,12,17,16,14,15,7,8,13,10,6,5,9,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,15.1/rA:33OOO1CC3CC3C3C3C2CCC2C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s5;s5;s2s3s4;s4;s6;s6;s6s10;s7;s8;s14s15;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5124678 0.3314738 0.2373020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8140 LenP2D= 26370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.35D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.332511131284 -767.254483724026 0.078027407258 -767.538823696863 -0.284339972837 -767.523110310127 0.015713386736 -767.655184554923 -0.132074244796 -767.689659834323 -0.034475279400 -767.690107685313 -0.000447850990 -767.690976682198 -0.000868996885 -767.691019010708 -0.000042328511 -767.691022033406 -0.000003022697 -767.691203985943 -0.000181952537 -767.691204223492 -0.000000237550 -767.691204195304 0.000000028188 -767.691204339904 -0.000000144600 -767.691204354994 -0.000000015091 -767.691204355996 -0.000000001001 -767.691204356150 -0.000000000154 -767.691204356145 0.000000000005 -767.691204356149 -0.000000000005 -767.691204356 19 7.638182402292e+02 -4.092106841220e+03 1.409922863521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.00D+02 7.35D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.12D+02 3.14D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 6.43D-01 6.40D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.87D-04 1.29D-03. 65 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 3.27D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 3.45D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.05D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.849 -4.829 159.032 4.704 18.819 120.315 329.058 3.883 256.933 13.008 60.944 237.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1952S 2018-03-15T06:03:37.000+01:00 -18.82356 -18.77410 -18.76697 -10.03968 -10.00425 -9.96234 -9.93574 -9.91418 -9.91386 -9.90701 -9.90007 -9.89935 -9.89886 -9.89858 -9.89570 -9.89438 -9.89322 -1.02373 -0.94837 -0.93862 -0.77384 -0.74549 -0.72255 -0.67697 -0.66939 -0.66497 -0.62630 -0.62336 -0.55904 -0.54432 -0.53926 -0.51643 -0.48673 -0.47693 -0.45363 -0.43878 -0.42931 -0.42268 -0.40497 -0.40332 -0.39098 -0.38608 -0.37664 -0.37141 -0.36542 -0.35941 -0.34536 -0.33129 -0.32640 -0.31488 -0.31258 -0.31191 -0.31166 -0.30111 -0.29151 -0.27401 -0.26153 -0.24055 -0.22818 -0.21969 -0.21649 -0.21544 -0.06241 -0.03635 -0.02819 -0.00767 0.02106 0.02913 0.07798 0.08302 0.09222 0.10063 0.10457 0.11278 0.11735 0.12318 0.13603 0.14148 0.14156 0.14974 0.15419 0.15594 0.16109 0.16404 0.16872 0.17966 0.18172 0.18478 0.18662 0.19808 0.20695 0.21303 0.22017 0.23272 0.23552 0.23860 0.24817 0.26191 0.27133 0.27508 0.27643 0.27954 0.28563 0.29448 0.29807 0.30286 0.31704 0.32188 0.33093 0.34489 0.34889 0.36106 0.36469 0.36993 0.37924 0.38484 0.39613 0.40632 0.40843 0.41340 0.42017 0.43005 0.44077 0.45336 0.46019 0.46525 0.48997 0.49157 0.49879 0.51402 0.53209 0.55293 0.56132 0.58804 0.59913 0.61363 0.63001 0.63612 0.65036 0.66233 0.67079 0.67437 0.71404 0.72967 0.75024 0.76050 0.80704 0.82402 0.83901 0.85128 0.86373 0.88855 0.89498 0.91717 0.92159 0.93568 0.94077 0.95841 0.98074 0.99214 1.02184 1.03049 1.04518 1.05549 1.05718 1.06318 1.07196 1.07852 1.10091 1.11258 1.12902 1.13898 1.15885 1.17150 1.20585 1.20892 1.27944 1.29549 1.33453 1.35952 1.38178 1.50280 1.66678 1.68678 1.80306 22.30704 22.41881 22.47939 22.48982 22.55155 22.56715 22.57798 22.60733 22.64129 22.66340 22.69231 22.70301 22.78700 22.88730 41.48215 41.53115 41.56865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.451113 -0.292622 -0.196990 -0.065206 0.393949 -0.164658 -0.356293 -0.387823 0.213890 0.029199 -0.681550 -0.680554 -0.022432 -0.236280 -0.224138 -0.239892 -0.494228 0.236362 0.238884 0.277413 0.216267 0.220003 0.226444 0.218500 0.215129 0.233494 0.223575 0.224281 0.225691 0.370361 0.235289 0.245884 0.249164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.080752 -0.292622 -0.196990 -0.065206 0.393949 0.071704 -0.117409 -0.110410 0.213890 0.029199 -0.018836 -0.013432 -0.022432 -0.012705 0.000143 -0.014201 0.236110 0.00000 -1.10790074e+00 5.56243789e-01 -9.30378400e-02 1.96848736e+02 -4.82898168e+00 1.59031503e+02 4.70411770e+00 1.88193565e+01 1.20315100e+02 -2.2938 0.0002 0.0005 0.0006 5.7638 7.7141 22.6613 25.2799 30.4411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2031 24.8118 30.3785 40.0468 51.8210 79.2067 89.8428 121.2507 144.3404 185.4966 198.2369 215.8894 229.9401 250.9923 257.5291 280.9794 314.7185 339.6993 370.5017 385.6585 403.6311 408.7557 432.1344 494.9017 511.4725 526.3699 582.3509 616.3373 632.8438 690.5634 700.8762 724.4712 758.5646 799.7348 840.3765 855.0147 904.0531 920.8034 932.1472 953.9488 963.5089 976.0454 980.1165 991.4132 997.1010 1028.7633 1057.9646 1089.6684 1112.6924 1114.2275 1119.3910 1132.3160 1149.2663 1166.9603 1172.5954 1188.5231 1207.1275 1280.9988 1313.4393 1315.9184 1334.8418 1375.9819 1384.8586 1393.9070 1422.5613 1436.4489 1452.4962 1464.3094 1465.0940 1469.7483 1477.5984 1480.7165 1488.4297 1596.6917 1612.7130 1656.0497 2261.8630 2970.2152 2983.7350 2985.7727 3008.2554 3081.8438 3087.0658 3090.5870 3095.2004 3113.1415 3123.9269 3135.5965 3149.2352 3153.4788 3162.2361 3178.3736 3537.9378 2.7946 3.8018 4.7329 4.4213 4.1501 3.1441 1.2798 3.6038 3.6895 3.0149 3.6709 1.0375 5.1879 3.3288 1.5443 3.1978 3.2524 3.4492 3.3263 3.4705 2.8569 1.7425 8.1420 3.7130 4.8325 4.3752 6.2136 6.4054 5.6121 7.3946 2.1115 2.8831 2.5744 3.5337 4.2205 1.2654 2.6173 1.1747 1.6200 1.4562 6.1827 6.2674 1.4005 5.6788 1.3503 2.2074 1.9903 1.6018 2.5586 1.2681 6.2864 2.1908 1.4483 1.7431 1.1583 1.1728 2.2761 1.3212 1.3903 1.5737 1.4904 1.1891 9.6174 1.1980 1.1652 2.2222 1.0496 1.0506 1.0448 1.0492 1.0443 2.2777 1.0555 6.4951 6.1227 10.8631 11.9217 1.0823 1.0346 1.0349 1.0292 1.1008 1.1001 1.1011 1.1005 1.1050 1.0848 1.0890 1.0940 1.1052 1.0987 1.0958 1.0650 0.0008 0.0014 0.0026 0.0042 0.0066 0.0116 0.0061 0.0312 0.0453 0.0611 0.0850 0.0285 0.1616 0.1236 0.0603 0.1487 0.1898 0.2345 0.2690 0.3041 0.2742 0.1715 0.8958 0.5358 0.7448 0.7142 1.2415 1.4336 1.3242 2.0777 0.6111 0.8916 0.8728 1.3316 1.7561 0.5450 1.2603 0.5868 0.8293 0.7808 3.3817 3.5179 0.7926 3.2886 0.7910 1.3764 1.3125 1.1206 1.8664 0.9276 4.6410 1.6549 1.1271 1.3986 0.9383 0.9761 1.9541 1.2774 1.4132 1.6056 1.5646 1.3264 10.8673 1.3714 1.3892 2.7015 1.3046 1.3272 1.3213 1.3354 1.3434 2.9424 1.3777 9.7561 9.3823 17.5529 35.9352 5.6259 5.4267 5.4357 5.4875 6.1601 6.1769 6.1966 6.2116 6.3098 6.2373 6.3084 6.3927 6.4755 6.4733 6.5222 7.8543 0.1115 0.2744 3.3523 0.9976 0.6936 1.5839 0.4336 0.2678 1.4654 0.7789 4.5423 0.0113 4.7469 4.6190 2.0231 7.5663 16.1888 39.7597 17.2233 28.7637 0.0652 81.6383 16.2281 0.6621 1.3620 3.3142 8.4239 0.0366 18.0615 26.9845 40.7172 68.3602 29.3388 2.0218 35.3099 1.1394 19.8649 4.1043 10.9747 0.0499 54.7202 58.4105 1.3147 0.7455 1.2424 10.5945 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