Gaussian 09 GINC-KIMIK2154 CBGUSER 000010775 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32181.inp" -scrdir="/scratch/" chk=000010775.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 7 9 6 27 8 16 16 16 30 31 7 8 17 18 19 20 21 10 11 12 13 14 22 15 23 24 25 26 15 28 29 1.4237 1.3695 1.4295 0.9727 1.4238 1.3678 1.2264 1.373 1.0145 1.0144 1.5231 1.5244 1.0957 1.0975 1.0965 1.097 1.0963 1.3914 1.3916 1.395 1.4931 1.3949 1.0863 1.395 1.0867 1.0952 1.095 1.0951 1.3947 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 16 16 30 2 2 2 7 7 8 1 1 1 6 6 18 3 3 3 6 6 20 1 1 10 9 9 12 9 9 14 10 10 15 10 10 10 24 24 25 11 11 15 12 12 14 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 27 16 30 31 31 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 12 13 13 14 22 22 15 23 23 24 25 26 25 26 26 15 28 28 14 29 29 4 5 5 116.7224 107.3873 116.0273 121.3904 121.3885 117.2211 107.9797 108.7011 106.6243 111.4463 111.2768 110.6235 108.9444 110.8346 107.9934 109.6667 110.2863 109.0987 109.8354 108.3531 109.3775 109.8473 110.0289 109.3709 120.5135 118.9893 120.4972 119.7453 120.9831 119.2715 119.7477 121.068 119.1819 119.9994 120.9249 119.0757 111.969 110.2804 110.3192 107.5461 107.4954 109.1241 120.0054 120.0064 119.9882 120.005 120.0006 119.9944 124.9991 110.7017 124.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 27 27 27 16 16 16 8 8 30 30 31 31 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 1 1 11 11 1 1 10 10 9 9 13 13 9 9 9 12 12 12 9 9 22 22 10 10 23 23 11 11 28 28 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 9 9 6 6 6 8 8 8 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 10 11 7 8 17 6 20 21 4 5 3 4 3 4 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 12 13 12 13 14 22 14 22 15 23 15 23 24 25 26 24 25 26 15 28 15 28 14 29 14 29 12 29 12 29 -150.8837 -30.1306 89.3212 120.0088 -59.9996 58.1698 179.2127 -61.5027 179.9981 -60.006 59.1457 -0.0132 179.9955 0.0008 -179.9905 179.9954 0.0041 -61.879 176.6539 56.485 178.8033 57.3362 -62.8327 54.8109 -66.6562 173.1749 60.8887 -58.1941 -178.6524 179.7768 60.694 -59.7643 -55.8624 -174.9452 64.5965 179.9881 -0.0111 -0.0034 179.9974 -179.9798 -0.5531 0.0118 179.4385 -0.0059 179.9982 179.9933 -0.0026 179.3965 -60.8924 59.7231 -0.6027 119.1084 -120.2761 -0.0109 179.8687 -179.4485 0.4311 0.0067 -179.9714 -179.9973 0.0246 0.0017 179.9798 -179.8779 0.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 8001 NPrTT= 40851 LenC2= 6883 LenP2D= 22454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.81D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00282 0.00455 0.00517 0.00751 0.00939 0.01127 0.01632 0.01846 0.02054 0.02156 0.02158 0.02163 0.02165 0.02169 0.02173 0.02193 0.02239 0.02438 0.04687 0.05167 0.05201 0.05575 0.05821 0.06108 0.06916 0.07218 0.07233 0.07286 0.11180 0.11893 0.13650 0.14014 0.15301 0.15897 0.15978 0.16002 0.16005 0.16021 0.16069 0.16123 0.16249 0.16633 0.18449 0.19192 0.21825 0.21997 0.22661 0.23379 0.24258 0.24867 0.24980 0.25156 0.25810 0.30408 0.30796 0.32687 0.33355 0.33856 0.33973 0.34058 0.34106 0.34222 0.34244 0.34344 0.34408 0.34959 0.35239 0.35275 0.35642 0.36422 0.37933 0.41153 0.42790 0.42952 0.44751 0.45243 0.45342 0.46092 0.46734 0.47736 0.49551 0.50821 0.51214 0.52649 0.54075 0.90825 RFO step: Lambda=-3.89169141D-08. 1 2 3 0.00275119 0.00000297 0.00000000 0.00000146 0.00000006 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 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 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 2.78270 2.66776 2.77235 1.87670 2.79348 2.66626 2.37702 2.59951 1.92230 1.91946 2.90372 2.89641 2.09628 2.09354 2.09645 2.07966 2.08846 2.69351 2.67207 2.67028 2.86319 2.67246 2.06703 2.67577 2.07229 2.08460 2.08896 2.09118 2.66506 2.07030 2.06923 2.06594 1.86729 1.99965 2.09922 2.07383 2.11009 1.92457 1.87171 1.93023 1.93488 1.88699 1.91587 1.82883 1.92666 1.91318 1.93391 1.93770 1.92171 1.95553 1.82293 1.89710 1.91184 1.93337 1.94059 2.00753 2.15498 2.12067 2.05228 2.10088 2.13002 2.08475 2.11283 2.08559 2.12501 2.06844 2.08973 1.93611 1.94165 1.94227 1.89384 1.88773 1.85948 2.09800 2.08452 2.10066 2.08564 2.09651 2.10104 2.17117 1.90551 2.20649 3.09035 -1.10995 1.00982 -3.11922 0.02635 0.89170 3.00010 -1.19449 1.43249 -2.78272 -0.70992 0.03302 -3.11464 0.01701 -3.13080 -3.13345 0.00192 -0.97912 -3.05714 1.08484 -3.04927 1.15590 -0.98532 1.13309 -0.94493 -3.08614 1.45895 -0.55557 -2.70253 -2.72238 1.54629 -0.60067 -0.63881 -2.65333 1.48290 -3.14125 0.00170 -0.00356 3.13940 3.14136 0.00433 0.00400 -3.13303 0.00066 -3.14108 3.14087 -0.00088 -3.10949 -0.99955 1.07109 0.03352 2.14346 -2.06908 -0.00149 -3.14100 3.13561 -0.00390 0.00174 3.14124 -3.13970 -0.00020 -0.00132 -3.14082 3.13817 -0.00132 0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00007 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00017 -0.00008 0.00004 0.00003 0.00001 -0.00001 -0.00007 0.00017 -0.00005 0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00009 0.00006 -0.00012 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00014 -0.00007 -0.00004 -0.00006 -0.00008 0.00000 -0.00005 -0.00005 0.00011 0.00006 -0.00004 0.00001 0.00009 -0.00001 0.00004 -0.00009 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00010 -0.00010 -0.00017 -0.00027 -0.00023 0.00038 0.00047 0.00036 0.00029 0.00030 -0.00038 -0.00041 -0.00047 -0.00059 -0.00067 -0.00019 -0.00027 -0.00116 -0.00125 -0.00043 -0.00036 -0.00047 -0.00041 -0.00034 -0.00046 -0.00026 -0.00019 -0.00031 0.00144 0.00147 0.00155 0.00145 0.00147 0.00156 0.00131 0.00133 0.00142 0.00006 0.00003 -0.00003 -0.00006 -0.00006 0.00003 0.00004 0.00012 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 -0.00010 -0.00002 0.00000 -0.00011 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00008 -0.00003 -0.00002 0.00000 0.00007 -0.00007 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00014 0.00013 -0.00010 -0.00004 0.00009 0.00001 -0.00006 0.00000 -0.00009 0.00005 0.00009 0.00001 -0.00004 -0.00010 0.00000 0.00004 0.00009 -0.00006 -0.00008 -0.00003 0.00016 -0.00011 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00044 0.00038 0.00041 0.00006 0.00001 0.00015 0.00021 0.00024 -0.00012 -0.00014 -0.00034 -0.00002 -0.00005 0.00029 0.00026 -0.00015 -0.00018 0.00027 0.00026 0.00027 0.00020 0.00019 0.00020 0.00019 0.00018 0.00020 0.00119 0.00122 0.00127 0.00131 0.00134 0.00138 0.00123 0.00126 0.00131 0.00002 0.00002 0.00006 0.00007 -0.00001 -0.00004 -0.00006 -0.00009 0.00001 -0.00003 0.00001 -0.00003 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00003 0.00003 0.00000 0.00006 -0.00010 -0.00005 -0.00006 -0.00001 0.00010 0.00006 0.00004 0.00000 0.00014 -0.00005 -0.00004 0.00000 0.00024 -0.00016 0.00008 0.00001 0.00001 0.00000 -0.00008 0.00018 -0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00009 -0.00026 0.00015 -0.00010 -0.00007 0.00012 0.00001 0.00008 -0.00007 -0.00013 -0.00001 0.00001 0.00001 -0.00009 -0.00015 0.00011 0.00010 0.00005 -0.00005 0.00001 -0.00003 0.00021 -0.00019 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00013 0.00027 0.00011 0.00018 0.00044 0.00048 0.00051 0.00051 0.00054 -0.00051 -0.00056 -0.00080 -0.00061 -0.00072 0.00010 -0.00002 -0.00131 -0.00143 -0.00016 -0.00010 -0.00020 -0.00021 -0.00015 -0.00026 -0.00007 -0.00001 -0.00011 0.00263 0.00269 0.00282 0.00275 0.00281 0.00294 0.00254 0.00259 0.00272 0.00007 0.00005 0.00003 0.00001 -0.00007 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00005 0.00000 -0.00015 -0.00015 -0.00016 -0.00018 -0.00017 -0.00018 -0.00005 0.00004 -0.00010 -0.00002 -0.00010 -0.00003 -0.00004 0.00002 0.00011 0.00004 0.00002 -0.00004 2.78284 2.66771 2.77231 1.87670 2.79372 2.66610 2.37710 2.59953 1.92231 1.91946 2.90364 2.89659 2.09622 2.09354 2.09642 2.07966 2.08844 2.69353 2.67205 2.67028 2.86320 2.67249 2.06704 2.67580 2.07229 2.08460 2.08896 2.09118 2.66504 2.07030 2.06923 2.06588 1.86738 1.99939 2.09938 2.07373 2.11003 1.92470 1.87172 1.93031 1.93481 1.88686 1.91586 1.82884 1.92667 1.91309 1.93377 1.93782 1.92181 1.95558 1.82288 1.89710 1.91181 1.93358 1.94039 2.00756 2.15497 2.12065 2.05231 2.10086 2.13002 2.08476 2.11287 2.08554 2.12500 2.06846 2.08973 1.93613 1.94165 1.94226 1.89384 1.88772 1.85947 2.09801 2.08450 2.10068 2.08563 2.09650 2.10105 2.17117 1.90564 2.20636 3.09061 -1.10985 1.01000 -3.11878 0.02684 0.89221 3.00060 -1.19395 1.43198 -2.78328 -0.71072 0.03240 -3.11537 0.01711 -3.13082 -3.13476 0.00050 -0.97928 -3.05724 1.08463 -3.04948 1.15575 -0.98557 1.13302 -0.94494 -3.08625 1.46158 -0.55288 -2.69971 -2.71963 1.54910 -0.59773 -0.63628 -2.65074 1.48562 -3.14118 0.00175 -0.00352 3.13941 3.14130 0.00432 0.00398 -3.13299 0.00069 -3.14111 3.14092 -0.00088 -3.10965 -0.99970 1.07094 0.03335 2.14330 -2.06926 -0.00154 -3.14097 3.13551 -0.00392 0.00164 3.14121 -3.13974 -0.00018 -0.00122 -3.14077 3.13819 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.009120 0.002751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.927273e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 7 9 6 27 8 16 16 16 30 31 7 8 17 18 19 20 21 10 11 12 13 14 22 15 23 24 25 26 15 28 29 1.4725 1.4117 1.4671 0.9931 1.4782 1.4109 1.2579 1.3756 1.0172 1.0157 1.5366 1.5327 1.1093 1.1079 1.1094 1.1005 1.1052 1.4253 1.414 1.4131 1.5151 1.4142 1.0938 1.416 1.0966 1.1031 1.1054 1.1066 1.4103 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 8 16 16 30 2 2 2 7 7 8 1 1 1 6 6 18 3 3 3 6 6 20 1 1 10 9 9 12 9 9 14 10 10 15 10 10 10 24 24 25 11 11 15 12 12 14 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 27 16 30 31 31 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 12 13 13 14 22 22 15 23 23 24 25 26 25 26 26 15 28 28 14 29 29 4 5 5 118.3698 106.9881 114.5716 120.2766 118.8219 120.8995 110.2699 107.241 110.5938 110.8607 108.1166 109.7715 104.7842 110.3898 109.6171 110.805 111.0222 110.1061 112.0434 104.4462 108.6956 109.5405 110.774 111.1875 115.0232 123.4711 121.5053 117.5871 120.3714 122.0414 119.4475 121.0565 119.4954 121.7544 118.5126 119.733 110.9312 111.2486 111.2836 108.5088 108.1587 106.5402 120.2068 119.4342 120.3589 119.4984 120.121 120.3805 124.3988 109.1778 126.4224 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 27 27 27 16 16 16 8 8 30 30 31 31 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 1 1 11 11 1 1 10 10 9 9 13 13 9 9 9 12 12 12 9 9 22 22 10 10 23 23 11 11 28 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 9 9 6 6 6 8 8 8 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 10 11 7 8 17 6 20 21 4 5 3 4 3 4 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 12 13 12 13 14 22 14 22 15 23 15 23 24 25 26 24 25 26 15 28 15 28 14 29 14 29 12 29 12 177.0638 -63.5956 57.8585 -178.7181 1.51 51.0908 171.8929 -68.4392 82.0757 -159.4383 -40.6753 1.8917 -178.456 0.9747 -179.3819 -179.5332 0.1103 -56.0996 -175.161 62.1565 -174.7104 66.2281 -56.4544 64.9212 -54.1403 -176.8228 83.5916 -31.8317 -154.8434 -155.9808 88.5959 -34.4158 -36.6013 -152.0245 84.9638 -179.9805 0.0974 -0.2037 179.8742 179.9868 0.2483 0.2293 -179.5092 0.038 -179.9709 179.9587 -0.0502 -178.1607 -57.2701 61.369 1.9208 122.8114 -118.5495 -0.0852 -179.9663 179.6574 -0.2236 0.0997 179.9798 -179.8913 -0.0113 -0.0758 -179.9555 179.8042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797162 0.000000 4.812074 2.818415 0.000000 6.446558 4.783108 2.302049 0.000000 7.055791 4.841519 2.254719 2.299316 0.000000 2.398870 1.429511 2.413349 4.213037 4.658853 0.000000 1.423710 2.389000 3.765263 5.130147 6.011841 1.523053 0.000000 3.756602 2.401010 1.423840 2.710016 3.565552 1.524438 2.518220 0.000000 1.369515 4.163568 5.990862 7.448924 8.235821 3.615470 2.378243 4.838564 0.000000 2.397226 5.050162 6.724618 8.289424 8.906836 4.435125 3.457817 5.702565 1.391420 0.000000 2.378949 4.951273 6.720692 7.875250 8.960839 4.429032 2.958966 5.424403 1.391595 2.416176 0.000000 3.665946 6.400618 7.998511 9.414668 10.173750 5.736446 4.627275 6.910311 2.409980 1.394966 2.789781 0.000000 2.857158 4.933645 6.467617 8.264054 8.518100 4.378164 3.889640 5.710675 2.510839 1.493089 3.789666 2.492392 0.000000 3.653973 6.322823 7.995196 9.052181 10.221045 5.731712 4.267421 6.682633 2.410069 2.789865 1.394861 2.415937 4.282874 0.000000 4.152215 6.942870 8.563069 9.759517 10.773697 6.284655 4.953587 7.336238 2.782782 2.416142 2.415853 1.394962 3.777446 1.394651 0.000000 6.055118 4.089250 1.367838 1.226418 1.372964 3.681096 4.882236 2.368016 7.174711 7.936079 7.788272 9.156222 7.727668 9.028425 9.648857 0.000000 2.636148 2.034802 2.651966 4.639332 4.746492 1.095743 2.175207 2.168242 3.736119 4.219738 4.794184 5.547049 3.824479 5.995584 6.311849 3.954608 0.000000 2.083958 3.341922 4.054724 5.105071 6.222915 2.156211 1.097480 2.738597 2.506471 3.396866 2.953869 4.390467 3.924435 4.057522 4.662410 5.021725 2.553145 0.000000 2.047867 2.618949 4.091330 5.174851 6.263365 2.163348 1.096510 2.791593 2.865277 4.152619 2.987676 5.201334 4.794782 4.328562 5.272459 5.073598 3.078905 1.787258 0.000000 4.075110 2.640557 2.052903 2.671972 3.887446 2.159379 2.768266 1.097017 5.139493 6.191594 5.485061 7.351647 6.399779 6.767382 7.601054 2.632430 3.071795 3.089996 2.591382 0.000000 4.060611 3.353230 2.065181 2.672812 3.900446 2.161138 2.763282 1.096286 4.911654 5.667201 5.438573 6.757230 5.726630 6.566714 7.152732 2.641584 2.536029 2.527690 3.153853 1.789715 0.000000 2.629571 4.740147 6.502764 7.491376 8.705055 4.336393 2.852951 5.165465 2.162589 3.406007 1.086293 3.875966 4.671410 2.145523 3.394636 7.490379 4.932759 2.988323 2.482368 5.013521 5.264267 0.000000 4.556936 7.194051 8.701688 10.169002 10.817817 6.514634 5.535822 7.697976 3.401573 2.164501 3.876412 1.086734 2.708912 3.394403 2.144833 9.863902 6.178624 5.260449 6.197082 8.230030 7.501675 4.962524 0.000000 3.937695 5.985445 7.393006 9.169525 9.365473 5.408569 4.945901 6.691628 3.425976 2.156919 4.572843 2.592721 1.095208 4.793669 3.985760 8.625564 4.767647 4.875629 5.856619 7.428056 6.629657 5.542312 2.343142 0.000000 2.854667 4.537063 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6.009133 8.360130 3.868819 3.400323 3.399992 2.154159 4.645354 2.153813 1.086037 10.655978 7.358189 5.654493 6.296519 8.615051 8.118987 4.289197 2.466122 4.659113 5.298401 5.306208 7.568761 2.480433 0.000000 6.989788 4.661012 2.420482 3.201871 1.014452 4.647235 6.108460 3.841543 8.216453 8.805678 9.060460 10.117343 8.276113 10.339809 10.818726 2.089277 4.586692 6.421927 6.448415 4.291041 4.306830 8.872640 10.712416 9.093102 7.411999 8.129764 5.431624 11.071207 11.856693 0.000000 8.019881 5.816866 3.207917 2.596602 1.014440 5.621258 6.924744 4.432508 9.178377 9.859871 9.855287 11.103935 9.487598 11.099859 11.674351 2.089248 5.730006 7.079075 7.125202 4.649590 4.661104 9.564671 11.746830 10.319603 8.579482 9.466582 6.697387 11.728438 12.681038 1.731957 0.000000 1.4028756 0.1761304 0.1695182 -10.04457 -9.95947 -9.95894 -9.95742 -9.95532 -9.91339 -9.90485 -9.90407 -9.90343 -9.90139 -9.88944 -1.02946 -0.99624 -0.94731 -0.93666 -0.83535 -0.79198 -0.72693 -0.71098 -0.68698 -0.64968 -0.62209 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13213 0.85961 0.92664 0.89079 0.98210 1.25459 1.26003 0.15665 0.40972 0.42610 1.13228 0.85953 0.94180 0.90842 1.16678 1.27094 1.02906 0.38876 0.45917 0.28065 1.13224 0.85945 0.94408 0.85930 0.98769 1.20668 1.28106 0.14177 0.39127 0.43756 1.13245 0.85927 0.97056 0.83525 1.28425 1.05425 1.07326 0.44192 0.23785 0.37907 1.15905 0.83139 0.82263 0.70363 0.97802 1.00423 1.18244 0.20754 0.23106 0.50204 1.17437 0.81399 0.74584 0.53789 0.89447 0.92661 0.75973 0.08504 0.16704 0.00072 1.17433 0.81413 0.74652 0.60010 0.79738 0.87423 0.95331 0.03562 0.10502 0.21629 1.17430 0.81418 0.74667 0.59392 0.76655 0.87943 0.98501 0.01224 0.10512 0.19027 1.17433 0.81386 0.77101 0.28172 0.79241 0.95002 0.84064 0.03048 -0.00824 0.10978 1.17433 0.81393 0.75808 0.35405 0.90656 0.90113 0.81046 -0.07405 -0.06739 0.09787 1.17431 0.81405 0.75196 0.51391 0.90898 0.91672 0.82548 0.09243 0.12737 0.23733 1.17436 0.81402 0.75435 0.52733 0.89546 0.92089 0.81546 0.11959 0.15386 0.23377 1.17415 0.81429 0.72519 0.71415 0.93453 0.88448 0.93438 0.22410 0.16222 0.23506 1.17437 0.81412 0.75444 0.51455 0.89322 0.92809 0.80586 0.03421 0.14219 0.17321 1.17437 0.81413 0.75497 0.51195 0.91272 0.90622 0.81038 0.16651 0.00298 0.18750 1.17446 0.81439 0.80183 0.10577 0.83158 0.86735 0.80121 0.10624 0.08550 0.14081 0.51933 0.26407 0.51719 0.28278 0.51811 0.25508 0.51374 0.25173 0.51547 0.27100 0.51814 0.24075 0.52047 0.23573 0.51495 0.26098 0.51267 0.26061 0.51120 0.24797 0.49247 0.14510 0.52025 0.24644 0.52048 0.24619 0.49042 0.17776 0.48931 0.17196 1.3087 -2.0211 1.1573 2.6715 -82.4753 -90.0504 -99.1216 14.8798 2.6032 -4.9343 8.0738 0.4987 -8.5725 14.8798 2.6032 -4.9343 -100.6506 -3.1240 -3.6955 25.1036 -83.9307 19.5877 11.4654 -3.9581 -12.4751 7.3063 -5442.6832 -717.6845 -402.3538 585.0293 105.0196 73.9687 -3.0098 -27.9933 19.3464 -1254.3357 -1307.4441 -183.1880 -92.2426 24.1282 -8.3881 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755848 0.000000 4.863052 3.126380 0.000000 5.021659 4.530565 2.361826 0.000000 6.497388 5.047395 2.271154 2.351428 0.000000 2.384168 1.467067 2.497023 3.276232 4.344543 0.000000 1.472544 2.464817 3.804569 4.006493 5.597931 1.536584 0.000000 3.765904 2.415455 1.478246 2.753640 3.622930 1.532714 2.527374 0.000000 1.411717 4.063691 6.177051 6.128265 7.802170 3.723568 2.477272 4.978869 0.000000 2.393075 4.836020 7.236877 7.213492 8.752788 4.759556 3.749735 6.153300 1.425347 0.000000 2.488808 4.938269 6.676470 6.455346 8.354639 4.391191 2.893772 5.346150 1.413997 2.477386 0.000000 3.684378 6.178224 8.543100 8.398508 10.067798 6.066856 4.903832 7.389310 2.427709 1.413054 2.819043 0.000000 2.788680 4.624442 7.194254 7.341526 8.557484 4.822882 4.258758 6.334636 2.551673 1.515134 3.860156 2.562040 0.000000 3.760774 6.266617 8.088525 7.774682 9.735409 5.796593 4.307481 6.750818 2.442450 2.854162 1.414206 2.441393 4.369197 0.000000 4.228622 6.799411 8.928288 8.657793 10.519578 6.513732 5.142141 7.658605 2.818940 2.471364 2.448628 1.415959 3.868546 1.410287 0.000000 5.314616 4.131479 1.410923 1.257866 1.375603 3.183202 4.306851 2.431153 6.572597 7.614865 7.036016 8.891733 7.580984 8.416108 9.257342 0.000000 2.638478 2.127840 2.595332 2.830074 3.900577 1.109305 2.156782 2.174868 3.989061 4.867595 4.792441 6.208940 4.748096 6.160580 6.768783 2.840904 0.000000 2.128961 3.428154 4.012862 3.576941 5.528356 2.190368 1.107854 2.838660 2.805624 4.125995 2.895633 5.143345 4.788945 4.248697 5.209026 4.185611 2.465881 0.000000 2.120392 2.757246 4.206104 4.710370 6.219846 2.194283 1.109393 2.763446 2.753736 4.075249 2.827078 5.078026 4.758571 4.171964 5.132869 4.919351 3.091971 1.817440 0.000000 4.202474 2.454545 2.051348 3.775897 4.307158 2.165340 3.009475 1.100511 5.347573 6.511036 5.661106 7.713006 6.709375 7.029459 7.950067 3.288799 3.042712 3.533035 2.863155 0.000000 4.018070 3.349520 2.110435 2.452036 3.872377 2.184535 2.606068 1.105164 5.049340 6.343479 5.155004 7.471946 6.738153 6.517719 7.561272 2.560742 2.694035 2.505724 2.785530 1.819798 0.000000 2.767349 4.839804 6.159327 5.900215 7.870430 4.103921 2.573297 4.780251 2.188982 3.470977 1.093826 3.912825 4.739664 2.172482 3.435173 6.511985 4.612720 2.383863 2.327839 5.077368 4.423409 0.000000 4.553797 6.915531 9.398060 9.276117 10.859094 6.921974 5.868225 8.307477 3.420732 2.163021 3.915653 1.096611 2.759055 3.434560 2.178922 9.738847 6.992873 6.145951 6.082952 8.628923 8.455785 5.009432 0.000000 3.879394 5.650685 8.256017 8.368707 9.548641 5.913677 5.351669 7.430327 3.467403 2.169494 4.645898 2.664420 1.103125 4.881920 4.078163 8.616709 5.795891 5.843988 5.818753 7.792612 7.838809 5.615156 2.399122 0.000000 2.734845 4.459688 6.711194 6.668244 7.842022 4.488225 4.118768 6.013072 2.855589 2.175227 4.200135 3.307284 1.105432 4.875138 4.524139 6.937338 4.172172 4.527220 4.844676 6.537993 6.413203 4.957003 3.552367 1.792507 0.000000 2.791758 4.003719 6.837895 7.340048 8.336056 4.518570 4.164515 6.001266 2.883846 2.176557 4.221280 3.284602 1.106604 4.877026 4.507678 7.403465 4.583993 4.913470 4.546989 6.231986 6.551378 4.989876 3.513769 1.789506 1.772867 0.000000 2.273583 0.993107 4.010670 5.131961 5.780279 1.997476 2.549929 3.269332 3.499542 4.049987 4.567947 5.408327 3.695701 5.810487 6.165970 4.867000 2.422165 3.560467 2.924734 3.385197 4.089527 4.689670 6.066601 4.693273 3.600444 3.021953 0.000000 4.655108 7.045726 8.640990 8.240219 10.293707 6.486020 4.955657 7.265095 3.433191 3.949703 2.173245 3.438691 5.464701 1.095557 2.179664 8.943392 6.905666 4.766427 4.689808 7.507234 6.898211 2.491143 4.345489 5.959407 5.948841 5.951593 6.686725 0.000000 5.323235 7.877697 10.008429 9.685322 11.589183 7.603993 6.215551 8.724967 3.913907 3.457755 3.442939 2.181758 4.742737 2.179424 1.094990 10.320873 7.856220 6.239412 6.160256 8.998118 8.591167 4.340989 2.509333 4.759328 5.430806 5.405896 7.231947 2.517778 0.000000 6.886308 5.061106 2.395471 3.243343 1.017238 4.633705 6.018647 3.869030 8.244925 9.157740 8.863799 10.511006 8.870274 10.266081 11.020840 2.082800 4.304879 6.112759 6.557258 4.337748 4.319185 8.402157 11.277375 9.851300 8.201226 8.530037 5.839958 10.856470 12.105201 0.000000 7.114526 5.910950 3.219116 2.614975 1.015734 5.109241 6.262073 4.474278 8.370328 9.291147 8.901806 10.576916 9.091264 10.248056 11.020177 2.066686 4.531150 6.057413 6.957201 5.237642 4.577813 8.423963 11.350930 10.050539 8.297598 8.962633 6.577619 10.788889 12.071126 1.768530 0.000000 1.2547471 0.1896723 0.1808738 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= 184 184 184 184 184 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 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 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= 8001 NPrTT= 40851 LenC2= 6948 LenP2D= 22608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.46D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.479863648159 -782.472646587786 0.007217060373 -782.728269217023 -0.255622629237 -782.645714737186 0.082554479837 -782.795721469988 -0.150006732802 -782.822475126938 -0.026753656950 -782.823223143541 -0.000748016603 -782.823313537302 -0.000090393761 -782.823320230909 -0.000006693607 -782.823341553245 -0.000021322336 -782.823341640810 -0.000000087565 -782.823341796467 -0.000000155657 -782.823341863993 -0.000000067526 -782.823341881412 -0.000000017419 -782.823341882573 -0.000000001161 -782.823341882601 -0.000000000028 -782.823341882647 -0.000000000046 -782.823341883 17 7.802456372022e+02 -3.960019673969e+03 1.332453479852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243757. IVT= 130332 IEndB= 130332 NGot= 2818572288 MDV= 2653812372 LenX= 2653812372 LenY= 2653775831 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14873954e-01 -7.95174266e-01 4.55299647e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011464067 -0.036607153 -0.014845763 -0.020724674 0.002424776 -0.021336299 0.000539371 -0.033017571 -0.007629207 -0.000096954 0.045660790 0.016588111 -0.006664042 -0.014971281 -0.003369526 -0.003100403 -0.000294604 0.001205762 -0.015635362 0.017402076 0.014792226 0.018719061 0.012507251 -0.003893566 0.012799492 0.015508025 0.000460862 0.002221450 -0.023227378 0.007593638 0.003300633 0.014757725 -0.003362225 0.008368224 0.003966824 0.001141580 -0.003076004 -0.006584250 0.000257140 0.003793663 0.010577964 -0.001799320 0.012952871 0.003599199 0.005305435 -0.020538501 -0.022673125 -0.004584720 0.003877766 -0.003843236 0.013996578 0.003540974 0.003776553 0.007270028 -0.006427909 0.007346206 -0.002806666 0.001890739 0.006931266 -0.001827358 0.002410553 0.004698324 0.005929947 -0.004965163 0.002743436 -0.003696466 0.000817488 -0.005955736 0.002602218 0.004082187 -0.001645284 0.002818165 -0.008073159 -0.003095057 0.000846866 -0.005285478 -0.004358065 -0.004031110 0.012903376 -0.007765369 -0.008419800 0.002174251 0.005965528 -0.001291584 0.005939375 0.001750017 0.002394092 0.003972316 -0.002085765 -0.002129302 0.001747926 0.006507912 0.001820263 0.045660790 0.011163841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.849001611170 -782.849064924571 -0.000063313401 -782.849058779962 0.000006144609 -782.849065904327 -0.000007124365 -782.848967189369 0.000098714958 -782.848967305905 -0.000000116537 -782.848967379605 -0.000000073700 -782.848967464892 -0.000000085287 -782.848967479094 -0.000000014201 -782.848967479501 -0.000000000408 -782.848967479543 -0.000000000042 -782.848967479536 0.000000000007 -782.848967480 12 7.791559565219e+02 -3.954630619674e+03 1.330546004585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243757. IVT= 130332 IEndB= 130332 NGot= 2818572288 MDV= 2653812372 LenX= 2653812372 LenY= 2653775831 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800529 -18.800001 -18.756287 -18.748580 -14.030791 -10.051307 -9.964514 -9.962062 -9.961023 -9.957815 -9.915386 -9.907482 -9.906928 -9.904193 -9.900749 -9.890851 -1.008984 -0.975749 -0.931091 -0.922363 -0.842389 -0.777701 -0.720821 -0.700204 -0.675065 -0.642878 -0.616029 -0.579059 -0.542062 -0.533002 -0.528418 -0.507322 -0.481918 -0.477748 -0.457216 -0.436490 -0.428847 -0.416478 -0.412407 -0.397742 -0.389700 -0.377183 -0.371695 -0.366223 -0.362251 -0.356019 -0.343108 -0.324782 -0.322949 -0.311042 -0.305560 -0.287785 -0.285687 -0.280121 -0.249945 -0.240672 -0.231803 -0.221572 -0.219445 -0.195140 -0.035379 -0.027231 -0.009395 0.022539 0.041752 0.062034 0.080602 0.088299 0.098701 0.101538 0.105406 0.107327 0.117893 0.128171 0.132220 0.138584 0.141395 0.148531 0.158258 0.163882 0.171209 0.173554 0.179593 0.185173 0.199742 0.208388 0.223831 0.234618 0.238843 0.244851 0.253421 0.263553 0.271840 0.276713 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15.955823 15.955249 15.956043 15.956153 2.416877 2.490906 2.641774 2.687776 2.080040 1.545623 1.683807 1.547964 1.714021 1.709233 1.533298 1.766834 1.585032 1.510451 1.591511 1.467627 1.423388 1.430999 1.550290 1.410336 1.360185 1.397529 1.534072 1.718083 1.575742 1.724599 1.221745 1.290961 1.573419 1.395748 1.176879 1.526302 1.338727 1.718798 1.846033 1.897841 2.140795 1.539931 2.340705 1.961324 2.433977 1.179888 2.239623 1.618249 1.402477 1.565089 2.420872 2.093042 1.752811 1.601606 1.623377 1.517238 1.407064 1.696348 1.342799 1.362328 1.258770 1.540911 1.399410 1.405580 1.344329 1.834372 1.580591 1.171459 1.445868 1.456696 1.851722 1.075043 1.804710 1.581930 1.471087 1.398813 1.347022 1.815741 1.403606 1.686851 1.673954 1.327401 1.345537 1.413193 1.625545 1.424598 1.633705 1.686322 1.622309 1.915863 2.010920 1.799590 1.563651 1.745212 1.616858 2.102951 1.965293 1.986896 2.103411 1.766500 1.742213 1.743254 1.848078 2.261091 2.282784 2.219598 1.923185 3.016038 2.250124 2.106165 1.813464 2.055997 2.312240 2.311217 2.715625 1.854066 2.993129 2.061877 2.164553 2.276973 2.693033 2.826245 2.402902 2.648051 2.733420 2.857204 2.771088 2.827359 2.851910 2.930272 2.975470 2.844111 2.991732 2.915649 2.996433 2.890570 2.981210 2.890063 3.044591 2.991734 2.791982 2.670903 2.700581 2.631465 2.693870 2.748212 2.691562 2.787242 2.753189 2.850848 3.022362 2.902243 2.749099 2.691810 3.158899 3.019202 3.321068 2.939073 5.077968 4.733806 5.208317 5.380899 57.409611 57.395366 57.411189 57.407427 57.398340 57.406387 57.380340 57.395579 57.395083 57.392788 57.382689 80.074409 105.851572 105.844711 105.847438 105.841905 7.791559565219D+02 PT6516.700S 2017-04-16T23:57:25.000+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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.298339 -0.437402 -0.241100 -0.268129 -0.622036 -0.105700 -0.316926 -0.267698 0.243992 0.325026 -0.362537 -0.409107 -0.802553 -0.234280 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80053 -18.80000 -18.75629 -18.74858 -14.03079 -10.05131 -9.96451 -9.96206 -9.96102 -9.95781 -9.91539 -9.90748 -9.90693 -9.90419 -9.90075 -9.89085 -1.00898 -0.97575 -0.93109 -0.92236 -0.84239 -0.77770 -0.72082 -0.70020 -0.67507 -0.64288 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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0.000002491 -0.000022276 -0.000002996 -0.000001119 -0.000004093 0.000003824 0.000017509 0.000002070 -0.000002172 -0.000000941 0.000015827 0.000003026 0.000026016 -0.000038056 -0.000095859 0.000009933 0.000017084 -0.000010477 -0.000004154 -0.000002392 0.000005411 0.000003482 -0.000012025 0.000006001 -0.000006787 0.000017914 -0.000006202 -0.000000636 0.000011424 -0.000019904 0.000003134 0.000005181 -0.000000845 -0.000000241 0.000002941 -0.000000359 -0.000003598 -0.000000911 -0.000001462 0.000000175 0.000000022 -0.000001193 0.000001181 -0.000002663 -0.000001030 -0.000000806 -0.000007002 0.000001221 -0.000000071 -0.000000531 -0.000000854 0.000001146 -0.000001431 -0.000000472 -0.000013309 -0.000009079 0.000010990 0.000010799 -0.000012352 0.000007265 210.1219999999999 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000010775 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3887.inp" -scrdir="/scratch/" chk=000010775-Freq.chk nprocshared=12 mem=21GB #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 000010775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000047 0.084795 0.031106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.768820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.0797075955 190 444 190 60 60 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755848 0.000000 4.863052 3.126380 0.000000 5.021660 4.530566 2.361827 0.000000 6.497388 5.047395 2.271155 2.351428 0.000000 2.384169 1.467066 2.497023 3.276233 4.344543 0.000000 1.472544 2.464818 3.804569 4.006494 5.597931 1.536584 0.000000 3.765905 2.415455 1.478245 2.753640 3.622930 1.532714 2.527374 0.000000 1.411717 4.063691 6.177051 6.128265 7.802170 3.723568 2.477271 4.978869 0.000000 2.393075 4.836021 7.236877 7.213492 8.752788 4.759556 3.749735 6.153300 1.425347 0.000000 2.488808 4.938270 6.676471 6.455347 8.354639 4.391192 2.893772 5.346150 1.413997 2.477386 0.000000 3.684377 6.178224 8.543100 8.398508 10.067798 6.066856 4.903831 7.389310 2.427709 1.413054 2.819042 0.000000 2.788680 4.624441 7.194253 7.341526 8.557484 4.822881 4.258758 6.334636 2.551673 1.515133 3.860156 2.562040 0.000000 3.760773 6.266617 8.088525 7.774682 9.735409 5.796593 4.307480 6.750818 2.442449 2.854162 1.414206 2.441393 4.369197 0.000000 4.228621 6.799411 8.928288 8.657793 10.519578 6.513732 5.142140 7.658605 2.818939 2.471365 2.448627 1.415958 3.868546 1.410286 0.000000 5.314616 4.131479 1.410924 1.257866 1.375602 3.183202 4.306851 2.431153 6.572597 7.614865 7.036016 8.891733 7.580983 8.416108 9.257342 0.000000 2.638478 2.127839 2.595332 2.830075 3.900577 1.109305 2.156782 2.174868 3.989061 4.867594 4.792441 6.208940 4.748096 6.160579 6.768783 2.840904 0.000000 2.128961 3.428154 4.012862 3.576942 5.528355 2.190369 1.107854 2.838660 2.805624 4.125995 2.895633 5.143345 4.788945 4.248697 5.209026 4.185611 2.465881 0.000000 2.120392 2.757246 4.206103 4.710370 6.219846 2.194283 1.109392 2.763446 2.753736 4.075250 2.827078 5.078026 4.758571 4.171964 5.132869 4.919351 3.091971 1.817440 0.000000 4.202474 2.454545 2.051347 3.775897 4.307158 2.165339 3.009475 1.100511 5.347572 6.511036 5.661106 7.713005 6.709375 7.029458 7.950066 3.288799 3.042712 3.533034 2.863155 0.000000 4.018070 3.349520 2.110435 2.452037 3.872377 2.184536 2.606069 1.105164 5.049340 6.343479 5.155004 7.471946 6.738153 6.517719 7.561272 2.560743 2.694036 2.505724 2.785530 1.819797 0.000000 2.767348 4.839804 6.159327 5.900215 7.870430 4.103921 2.573297 4.780251 2.188981 3.470977 1.093826 3.912825 4.739663 2.172482 3.435173 6.511986 4.612720 2.383863 2.327839 5.077368 4.423409 0.000000 4.553796 6.915531 9.398060 9.276117 10.859093 6.921974 5.868224 8.307477 3.420731 2.163020 3.915652 1.096611 2.759054 3.434559 2.178921 9.738847 6.992872 6.145950 6.082952 8.628922 8.455785 5.009431 0.000000 3.879394 5.650685 8.256018 8.368707 9.548641 5.913677 5.351670 7.430328 3.467404 2.169494 4.645899 2.664421 1.103125 4.881920 4.078163 8.616709 5.795891 5.843989 5.818753 7.792612 7.838809 5.615156 2.399122 0.000000 2.734845 4.459689 6.711194 6.668245 7.842023 4.488226 4.118769 6.013072 2.855589 2.175226 4.200135 3.307284 1.105432 4.875137 4.524138 6.937338 4.172172 4.527221 4.844676 6.537993 6.413204 4.957003 3.552367 1.792507 0.000000 2.791758 4.003719 6.837895 7.340049 8.336056 4.518569 4.164516 6.001266 2.883847 2.176557 4.221280 3.284602 1.106604 4.877026 4.507678 7.403465 4.583992 4.913470 4.546989 6.231986 6.551379 4.989876 3.513769 1.789506 1.772866 0.000000 2.273584 0.993107 4.010670 5.131962 5.780280 1.997476 2.549929 3.269332 3.499542 4.049986 4.567947 5.408326 3.695701 5.810487 6.165970 4.867000 2.422165 3.560467 2.924734 3.385197 4.089527 4.689670 6.066600 4.693273 3.600444 3.021953 0.000000 4.655107 7.045726 8.640990 8.240219 10.293707 6.486021 4.955657 7.265096 3.433191 3.949704 2.173244 3.438691 5.464701 1.095558 2.179665 8.943392 6.905667 4.766427 4.689808 7.507234 6.898211 2.491142 4.345489 5.959408 5.948842 5.951593 6.686725 0.000000 5.323234 7.877697 10.008428 9.685322 11.589182 7.603992 6.215550 8.724967 3.913907 3.457755 3.442938 2.181757 4.742736 2.179423 1.094989 10.320873 7.856220 6.239412 6.160255 8.998118 8.591167 4.340988 2.509332 4.759328 5.430805 5.405896 7.231946 2.517779 0.000000 6.886308 5.061106 2.395471 3.243343 1.017238 4.633704 6.018647 3.869029 8.244925 9.157739 8.863799 10.511005 8.870274 10.266081 11.020839 2.082800 4.304879 6.112758 6.557258 4.337747 4.319185 8.402156 11.277374 9.851299 8.201226 8.530036 5.839958 10.856470 12.105200 0.000000 7.114526 5.910950 3.219116 2.614974 1.015734 5.109241 6.262073 4.474278 8.370328 9.291146 8.901806 10.576915 9.091263 10.248056 11.020176 2.066686 4.531150 6.057413 6.957200 5.237642 4.577813 8.423963 11.350930 10.050539 8.297598 8.962633 6.577619 10.788889 12.071125 1.768530 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:13,15,14,12,11,7,8,10,6,9,16,5,2,4,1,3/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1/rA:31OOOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s9;s9;s10;s10;s11;s12s14;s3s4s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s2;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2547471 0.1896723 0.1808738 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= 8001 NPrTT= 40851 LenC2= 6948 LenP2D= 22608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.46D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.521723762264 -782.479069343526 0.042654418738 -782.738842146080 -0.259772802555 -782.666305317119 0.072536828962 -782.810520471236 -0.144215154117 -782.848234384662 -0.037713913427 -782.848852426931 -0.000618042269 -782.848990638673 -0.000138211741 -782.849004380010 -0.000013741337 -782.849004530308 -0.000000150298 -782.849004234713 0.000000295595 -782.849004815043 -0.000000580330 -782.849004846114 -0.000000031071 -782.849004863058 -0.000000016944 -782.849004865479 -0.000000002421 -782.849004865559 -0.000000000080 -782.849004865541 0.000000000019 -782.849004866 17 7.791557499510e+02 -3.954630206262e+03 1.330545743850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168244073. IVT= 130648 IEndB= 130648 NGot= 2818572288 MDV= 2653812056 LenX= 2653812056 LenY= 2653775515 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= 18145 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 2.64D+02 9.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 8.66D+01 1.85D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 3.48D-01 6.29D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 1.10D-04 1.21D-03. 61 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 1.91D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 1.42D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 4.53D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.086 -11.387 133.877 -2.845 -6.206 93.256 295.040 -29.437 256.408 -16.221 -8.141 158.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.400S 2017-04-16T23:59:16.000+02:00 -18.80054 -18.80001 -18.75630 -18.74859 -14.03079 -10.05131 -9.96452 -9.96205 -9.96102 -9.95782 -9.91539 -9.90749 -9.90693 -9.90420 -9.90075 -9.89085 -1.00899 -0.97575 -0.93109 -0.92237 -0.84239 -0.77770 -0.72082 -0.70020 -0.67507 -0.64288 -0.61603 -0.57906 -0.54206 -0.53300 -0.52842 -0.50732 -0.48192 -0.47775 -0.45721 -0.43649 -0.42885 -0.41648 -0.41241 -0.39775 -0.38970 -0.37718 -0.37170 -0.36622 -0.36225 -0.35602 -0.34311 -0.32478 -0.32296 -0.31104 -0.30556 -0.28779 -0.28569 -0.28012 -0.24995 -0.24067 -0.23181 -0.22157 -0.21945 -0.19514 -0.03538 -0.02723 -0.00940 0.02253 0.04175 0.06203 0.08060 0.08829 0.09870 0.10154 0.10540 0.10733 0.11788 0.12817 0.13222 0.13858 0.14139 0.14853 0.15825 0.16388 0.17121 0.17355 0.17959 0.18517 0.19974 0.20839 0.22383 0.23461 0.23884 0.24485 0.25341 0.26355 0.27184 0.27668 0.28414 0.29205 0.30539 0.31126 0.31879 0.33373 0.34649 0.35248 0.35933 0.36133 0.36835 0.37136 0.38216 0.38348 0.39201 0.40343 0.40628 0.40873 0.41137 0.42029 0.43111 0.44252 0.45788 0.46217 0.46807 0.49465 0.49938 0.51415 0.52700 0.54640 0.56354 0.58452 0.61048 0.62294 0.63074 0.64623 0.66222 0.67823 0.71597 0.71722 0.73769 0.76518 0.78574 0.79991 0.82539 0.83604 0.86626 0.87342 0.87583 0.90176 0.91086 0.91453 0.92608 0.94205 0.96786 0.98422 0.98754 1.00913 1.02985 1.06138 1.06260 1.09355 1.10592 1.11974 1.13551 1.15068 1.18470 1.18839 1.19598 1.22619 1.24517 1.30025 1.32958 1.36475 1.38587 1.46952 1.65149 1.67440 1.74929 1.79631 22.28817 22.34219 22.46129 22.53285 22.56110 22.57715 22.62748 22.63710 22.65572 22.69228 22.78306 31.43515 41.49204 41.51807 41.53640 41.55808 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.308616 -0.457020 -0.276550 -0.288176 -0.615486 -0.074969 -0.327867 -0.319600 0.249194 0.307430 -0.348942 -0.385012 -0.789286 -0.239665 -0.244364 0.292956 0.246234 0.227914 0.219893 0.250285 0.222342 0.245592 0.232200 0.219207 0.240959 0.227684 0.358455 0.225758 0.226822 0.341395 0.341231 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 O O O O N C C C C C C C C C C C -0.308616 -0.098565 -0.276550 -0.288176 0.067140 0.171265 0.119941 0.153028 0.249194 0.307430 -0.103350 -0.152812 -0.101436 -0.013907 -0.017543 0.292956 0.00000 -3.47852348e-01 5.82125822e-02 -5.61207559e-02 1.89085989e+02 -1.13873376e+01 1.33877478e+02 -2.84465957e+00 -6.20551165e+00 9.32556638e+01 0.0003 0.0004 0.0005 3.4762 5.3453 10.6948 19.8087 28.3060 49.2086 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 19.6911 28.2661 49.2051 54.9341 68.1613 92.1780 122.2993 147.6318 179.1859 206.3397 213.6346 243.0582 268.8046 319.6099 342.0405 422.4688 433.9178 442.6740 463.2236 472.4835 503.0492 523.1429 526.7115 540.4836 547.2997 604.1755 631.6738 705.1251 715.0289 752.0191 755.7822 788.8081 814.5005 844.5878 857.5302 926.4938 936.9550 971.7761 973.2394 982.6103 1019.7327 1045.5008 1047.5309 1051.9443 1062.3596 1081.3150 1104.9331 1116.9251 1172.4329 1190.4138 1206.9168 1229.3491 1237.4785 1272.8175 1286.0905 1299.8711 1315.8348 1352.7540 1370.9806 1386.7104 1399.4310 1408.6543 1430.0661 1431.3058 1458.8287 1459.5994 1477.1868 1489.5990 1588.2662 1598.0116 1609.8569 1685.9798 2965.0054 2978.2631 2988.2484 3025.1690 3039.4007 3054.7813 3091.2034 3120.2966 3123.4862 3135.7788 3156.1733 3170.0569 3534.6754 3557.9536 3716.2630 5.3546 4.8635 5.7905 5.2392 5.1550 5.1218 1.1132 2.7030 3.5514 4.0487 5.7102 4.9435 4.0386 2.9728 2.8063 1.4916 2.3784 2.8308 2.6641 2.7931 1.1669 3.8764 1.1155 3.5158 3.8910 5.8654 4.8120 11.4326 2.5354 3.6665 1.5767 4.1166 4.8035 1.4689 2.8973 1.3907 1.6634 5.7414 1.3392 1.6383 5.3502 1.5522 2.1633 2.2548 2.2783 2.2783 3.0965 1.9141 1.1108 2.3297 1.1655 1.7483 1.5374 1.0816 1.4290 1.4005 2.4329 1.3112 1.5126 3.4476 1.3330 1.6007 1.8029 1.1832 1.1418 1.0477 1.2297 2.2485 1.2185 6.6559 6.4256 7.0228 1.0561 1.0373 1.0839 1.0615 1.1071 1.0964 1.0996 1.1032 1.0870 1.0890 1.0937 1.0991 1.0650 1.0447 1.1058 0.0012 0.0023 0.0083 0.0093 0.0141 0.0256 0.0098 0.0347 0.0672 0.1016 0.1535 0.1721 0.1719 0.1789 0.1934 0.1569 0.2639 0.3268 0.3368 0.3674 0.1740 0.6251 0.1823 0.6051 0.6867 1.2615 1.1313 3.3491 0.7637 1.2217 0.5306 1.5091 1.8776 0.6173 1.2553 0.7033 0.8604 3.1945 0.7474 0.9320 3.2779 0.9997 1.3986 1.4701 1.5150 1.5695 2.2273 1.4069 0.8997 1.9451 1.0003 1.5567 1.3872 1.0324 1.3926 1.3942 2.4818 1.4137 1.6751 3.9061 1.5381 1.8714 2.1723 1.4281 1.4317 1.3150 1.5809 2.9395 1.8111 10.0143 9.8116 11.7615 5.4702 5.4210 5.7028 5.7236 6.0255 6.0280 6.1909 6.3284 6.2483 6.3089 6.4191 6.5075 7.8396 7.7916 8.9975 1.4403 0.0786 4.7248 3.2057 1.2943 5.9380 0.0694 5.7755 5.1655 3.8948 3.0783 8.7319 1.9813 9.4354 1.1874 124.7050 9.5881 1.7867 54.3119 37.5755 271.6668 11.8552 56.2792 0.5233 3.7089 6.7089 6.4086 38.2822 7.6302 22.2656 83.9028 11.6715 5.8646 3.4768 31.2059 3.5692 4.2067 120.2782 3.2433 8.8911 96.5787 10.8949 55.5685 11.7109 66.2944 1.5555 11.9626 71.6070 11.4421 86.4068 10.1673 157.9217 20.9446 2.2082 0.5803 47.2697 340.5154 4.6585 21.1820 9.0366 14.6454 5.2715 21.1974 34.4521 43.6753 14.9846 11.2696 74.8719 95.3760 15.6598 27.3342 377.2007 31.2711 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