Gaussian 09 GINC-KIMIK2035 CBGUSER 000182253 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18985.inp" -scrdir="/scratch/" chk=000182253.chk nprocshared=4 mem=7GB #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 000182253 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 16 17 17 17 6 18 30 18 6 8 9 6 12 13 10 11 17 10 19 11 20 23 24 15 21 16 22 15 16 18 25 26 27 28 29 1.2108 1.3795 0.996 1.2095 1.497 1.4004 1.4003 1.5043 1.4013 1.4036 1.4052 1.4051 1.4929 1.3954 1.0904 1.3955 1.0904 1.0886 1.0886 1.3967 1.0927 1.3956 1.0955 1.4022 1.4036 1.4823 1.0938 1.094 1.0988 1.1008 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 8 6 6 12 1 1 4 10 10 11 4 4 10 4 4 11 7 7 8 7 7 9 5 5 15 5 5 16 15 15 16 12 12 14 13 13 14 7 7 7 27 27 28 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 30 8 9 9 12 13 13 4 5 5 11 17 17 10 19 19 11 20 20 8 23 23 9 24 24 15 21 21 16 22 22 16 18 18 14 25 25 14 26 26 27 28 29 28 29 29 3 14 14 112.0865 119.878 119.8778 120.2266 121.752 118.1289 120.1191 122.1005 121.1392 116.7603 119.482 120.2458 120.269 119.8685 120.1292 120.0014 119.8692 120.1299 120.0 120.2763 119.9943 119.7285 120.2756 119.9986 119.7249 119.9854 120.3241 119.6905 120.1575 119.296 120.5464 120.5823 121.2981 118.1197 119.6795 120.631 119.6895 119.4762 120.6805 119.8434 112.4362 110.7712 112.4039 107.0637 106.7759 107.0649 119.2041 111.4997 129.2962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 30 30 8 8 9 9 6 6 9 9 6 6 8 8 12 12 13 13 6 6 13 13 6 6 12 12 11 11 17 17 10 10 17 17 10 10 10 11 11 11 4 4 19 19 4 4 20 20 5 5 21 21 5 5 22 22 16 16 18 18 15 15 18 18 15 15 16 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 17 17 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 3 14 1 5 1 5 10 19 10 19 11 20 11 20 1 4 1 4 15 21 15 21 16 22 16 22 8 23 8 23 9 24 9 24 27 28 29 27 28 29 7 23 7 23 7 24 7 24 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 2 3 2 3 -0.0045 -179.9947 -89.2599 90.7263 89.2143 -90.7995 178.9498 -0.7174 0.4809 -179.1863 -178.9506 0.7169 -0.4817 179.1858 179.9977 0.0113 -0.0031 -179.9894 179.9992 0.0 -0.0001 -179.9993 -179.9994 0.0005 -0.0001 179.9998 0.1372 179.7865 179.4887 -0.862 -0.138 -179.7862 -179.4894 0.8625 151.0796 -89.1751 30.55 -29.574 90.1713 -150.1036 -0.3084 -179.9586 179.3593 -0.2909 0.31 179.9591 -179.3579 0.2912 0.0005 -179.9994 179.9997 -0.0002 -0.0001 179.9995 -180.0 -0.0004 -0.0007 179.9992 -179.9998 0.0001 0.0005 -179.9991 179.9996 0.0 -0.0076 -179.9965 179.9933 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7592 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.00797 0.00990 0.01451 0.01551 0.01661 0.01741 0.01803 0.01962 0.02013 0.02035 0.02059 0.02073 0.02082 0.02086 0.02088 0.02096 0.02100 0.02112 0.02116 0.02165 0.02311 0.02717 0.04388 0.05563 0.07121 0.07303 0.13807 0.15392 0.15468 0.15907 0.15990 0.15999 0.16004 0.16004 0.16024 0.16032 0.16101 0.16417 0.19458 0.21915 0.22148 0.22550 0.23029 0.23583 0.23792 0.24114 0.24769 0.25009 0.25212 0.25963 0.27557 0.29246 0.33001 0.33305 0.33615 0.33812 0.33994 0.34124 0.34194 0.34344 0.34416 0.34665 0.34792 0.34977 0.35153 0.35837 0.36981 0.41051 0.41629 0.41728 0.42164 0.43882 0.44989 0.45144 0.45202 0.45272 0.45827 0.46294 0.47639 0.48733 0.50673 0.76828 0.96462 RFO step: Lambda=-1.38361306D-07. 1 2 3 0.00113108 0.00000120 0.00000000 0.00000090 0.00000058 0.00000058 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 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 2.40418 2.65451 1.87956 2.37056 2.83140 2.68652 2.68666 2.85140 2.68578 2.68678 2.68266 2.68723 2.86658 2.66451 2.06929 2.65707 2.06948 2.07214 2.07212 2.66262 2.06813 2.65413 2.06831 2.67952 2.68480 2.81230 2.06600 2.06868 2.08611 2.09313 2.08615 1.89713 2.14813 2.06279 2.07042 2.14002 2.05971 2.08123 2.10078 2.07731 2.10508 2.06182 2.11064 2.11067 2.10148 2.09456 2.08633 2.10559 2.06384 2.11371 2.11434 2.08266 2.08616 2.11238 2.08186 2.08894 2.10174 2.09238 2.08856 2.10352 2.06593 2.11370 2.09343 2.12714 2.06259 2.09281 2.10878 2.08159 2.09329 2.11781 2.07207 1.94721 1.93353 1.94780 1.87123 1.88884 1.87177 2.12215 1.96491 2.19612 -0.00436 3.13808 -2.67078 0.47544 0.40453 -2.73242 3.08534 -0.01269 0.01030 -3.08773 -3.10228 0.03054 -0.02395 3.10887 -2.56565 0.57137 0.50359 -2.64257 3.07944 -0.02811 0.01105 -3.09651 -3.09772 0.03525 -0.02596 3.10701 -0.02152 3.11213 3.10884 -0.04070 0.00776 -3.12817 -3.12259 0.02466 2.63614 -1.56372 0.52066 -0.51700 1.56632 -2.63248 0.01258 -3.12106 3.11081 -0.02282 0.01502 -3.13226 -3.11755 0.01836 0.01088 -3.12750 3.11851 -0.01987 0.01875 -3.12830 -3.11397 0.02216 -0.01824 3.12019 3.13109 -0.01367 0.00346 -3.13281 3.13760 0.00133 -0.00416 3.13833 -3.13814 0.00434 -0.00004 0.00001 0.00004 0.00007 0.00005 -0.00002 0.00000 -0.00001 0.00007 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00003 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00002 -0.00004 0.00001 -0.00012 0.00007 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00008 -0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00005 0.00000 -0.00038 -0.00075 -0.00066 -0.00102 -0.00007 -0.00008 0.00020 0.00019 -0.00003 0.00017 -0.00029 -0.00010 0.00114 0.00149 0.00063 0.00099 -0.00041 -0.00047 0.00009 0.00004 0.00030 0.00032 -0.00019 -0.00017 -0.00009 0.00000 0.00000 0.00010 0.00000 0.00014 -0.00009 0.00005 -0.00013 -0.00013 -0.00012 -0.00003 -0.00004 -0.00003 -0.00001 -0.00011 0.00000 -0.00010 0.00019 0.00005 -0.00001 -0.00015 0.00003 0.00011 0.00008 0.00017 0.00017 0.00013 0.00015 0.00011 -0.00005 -0.00014 -0.00001 -0.00009 -0.00005 -0.00001 -0.00009 -0.00005 0.00000 0.00006 0.00005 0.00011 -0.00002 0.00000 0.00009 0.00011 0.00011 -0.00004 -0.00004 -0.00008 0.00018 -0.00025 -0.00002 0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00002 -0.00011 -0.00002 0.00012 -0.00002 0.00012 -0.00006 0.00009 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00010 -0.00028 0.00024 0.00004 -0.00014 0.00002 0.00011 0.00001 -0.00020 0.00019 -0.00002 0.00010 -0.00008 -0.00003 -0.00005 0.00010 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00008 -0.00008 -0.00013 0.00021 -0.00003 0.00018 -0.00015 0.00002 -0.00003 0.00000 0.00000 0.00009 -0.00010 -0.00002 0.00009 -0.00006 -0.00006 -0.00010 0.00000 0.00000 0.00010 0.00006 -0.00024 0.00024 0.00000 0.00023 -0.00005 -0.00017 -0.00003 -0.00020 -0.00006 0.00013 -0.00057 0.00015 -0.00055 -0.00007 0.00011 -0.00011 0.00007 0.00039 0.00025 0.00012 -0.00002 -0.00015 -0.00022 0.00012 0.00005 0.00013 0.00032 -0.00013 0.00005 0.00024 0.00010 0.00000 -0.00013 -0.00020 -0.00039 0.00003 -0.00016 -0.00194 -0.00204 -0.00203 -0.00218 -0.00228 -0.00227 -0.00021 -0.00008 0.00048 0.00061 0.00014 0.00033 -0.00005 0.00014 -0.00014 0.00002 -0.00007 0.00008 0.00016 0.00021 -0.00003 0.00002 0.00017 0.00001 0.00015 -0.00001 -0.00018 -0.00022 -0.00016 -0.00020 0.00101 0.00072 0.00099 0.00070 -0.00006 -0.00001 0.00008 0.00011 0.00011 -0.00004 -0.00002 -0.00003 0.00021 -0.00030 -0.00002 0.00002 0.00005 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00011 -0.00004 0.00013 -0.00001 0.00011 -0.00007 0.00008 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00026 0.00020 0.00005 -0.00026 0.00008 0.00013 0.00002 -0.00024 0.00021 -0.00001 0.00010 -0.00010 -0.00004 -0.00003 0.00010 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00010 0.00010 -0.00008 -0.00017 0.00025 -0.00005 0.00026 -0.00021 0.00005 -0.00002 -0.00003 -0.00003 0.00012 -0.00009 -0.00002 0.00008 -0.00007 -0.00007 -0.00009 -0.00001 0.00000 0.00011 0.00007 -0.00019 0.00019 0.00000 0.00017 -0.00004 -0.00055 -0.00078 -0.00085 -0.00108 0.00005 -0.00066 0.00035 -0.00036 -0.00010 0.00028 -0.00040 -0.00002 0.00152 0.00174 0.00075 0.00098 -0.00056 -0.00069 0.00022 0.00009 0.00043 0.00064 -0.00033 -0.00012 0.00015 0.00011 0.00001 -0.00003 -0.00020 -0.00025 -0.00006 -0.00011 -0.00206 -0.00217 -0.00215 -0.00221 -0.00232 -0.00230 -0.00023 -0.00019 0.00047 0.00051 0.00033 0.00038 -0.00006 0.00000 -0.00011 0.00013 0.00001 0.00025 0.00033 0.00033 0.00012 0.00012 0.00011 -0.00013 0.00014 -0.00010 -0.00022 -0.00023 -0.00024 -0.00025 0.00101 0.00078 0.00103 0.00081 2.40412 2.65451 1.87964 2.37067 2.83151 2.68648 2.68664 2.85137 2.68598 2.68648 2.68264 2.68725 2.86662 2.66455 2.06929 2.65706 2.06944 2.07214 2.07214 2.66251 2.06809 2.65426 2.06829 2.67963 2.68473 2.81237 2.06599 2.06867 2.08613 2.09310 2.08614 1.89716 2.14787 2.06299 2.07046 2.13976 2.05979 2.08136 2.10081 2.07707 2.10530 2.06182 2.11074 2.11058 2.10144 2.09453 2.08642 2.10558 2.06386 2.11372 2.11435 2.08264 2.08616 2.11238 2.08176 2.08904 2.10166 2.09221 2.08881 2.10346 2.06620 2.11349 2.09348 2.12712 2.06256 2.09278 2.10891 2.08149 2.09328 2.11790 2.07200 1.94714 1.93344 1.94779 1.87123 1.88895 1.87184 2.12196 1.96510 2.19612 -0.00419 3.13804 -2.67134 0.47467 0.40368 -2.73350 3.08539 -0.01335 0.01064 -3.08809 -3.10238 0.03082 -0.02435 3.10885 -2.56413 0.57311 0.50435 -2.64160 3.07888 -0.02881 0.01127 -3.09642 -3.09729 0.03588 -0.02629 3.10688 -0.02137 3.11224 3.10884 -0.04073 0.00756 -3.12842 -3.12265 0.02455 2.63408 -1.56589 0.51851 -0.51921 1.56400 -2.63478 0.01235 -3.12124 3.11129 -0.02231 0.01535 -3.13188 -3.11761 0.01835 0.01077 -3.12736 3.11852 -0.01961 0.01908 -3.12797 -3.11386 0.02228 -0.01812 3.12006 3.13123 -0.01377 0.00324 -3.13304 3.13736 0.00108 -0.00314 3.13911 -3.13711 0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.004703 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.881122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 16 17 17 17 6 18 30 18 6 8 9 6 12 13 10 11 17 10 19 11 20 23 24 15 21 16 22 15 16 18 25 26 27 28 29 1.2722 1.4047 0.9946 1.2544 1.4983 1.4216 1.4217 1.5089 1.4213 1.4218 1.4196 1.422 1.5169 1.41 1.095 1.4061 1.0951 1.0965 1.0965 1.409 1.0944 1.4045 1.0945 1.4179 1.4207 1.4882 1.0933 1.0947 1.1039 1.1076 1.1039 -DE/DX = 0.0|-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 = 0.0001|-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 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 18 6 6 8 6 6 12 1 1 4 10 10 11 4 4 10 4 4 11 7 7 8 7 7 9 5 5 15 5 5 16 15 15 16 12 12 14 13 13 14 7 7 7 27 27 28 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 30 8 9 9 12 13 13 4 5 5 11 17 17 10 19 19 11 20 20 8 23 23 9 24 24 15 21 21 16 22 22 16 18 18 14 25 25 14 26 26 27 28 29 28 29 29 3 14 14 108.6976 123.0786 118.1893 118.6262 122.6141 118.0125 119.2456 120.3661 119.021 120.6124 118.1337 120.9305 120.9326 120.406 120.0097 119.5376 120.6417 118.2495 121.1068 121.1426 119.3276 119.5283 121.0302 119.2817 119.6873 120.421 119.8847 119.6656 120.5226 118.3693 121.1062 119.945 121.8762 118.1774 119.9093 120.8244 119.2661 119.9369 121.3418 118.7206 111.5672 110.7831 111.6007 107.2137 108.2225 107.2447 121.5901 112.5812 125.8287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 8 8 9 9 6 6 9 9 6 6 8 8 12 12 13 13 6 6 13 13 6 6 12 12 11 11 17 17 10 10 17 17 10 10 10 11 11 11 4 4 19 19 4 4 20 20 5 5 21 21 5 5 22 22 16 16 18 18 15 15 18 18 15 15 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 18 18 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 17 17 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 3 14 1 5 1 5 10 19 10 19 11 20 11 20 1 4 1 4 15 21 15 21 16 22 16 22 8 23 8 23 9 24 9 24 27 28 29 27 28 29 7 23 7 23 7 24 7 24 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 2 3 2 -0.2498 179.799 -153.0246 27.2409 23.1781 -156.5564 176.7769 -0.7271 0.59 -176.9141 -177.7476 1.7498 -1.3724 178.1251 -147.0011 32.7369 28.8538 -151.4082 176.4389 -1.6108 0.6331 -177.4167 -177.4862 2.0196 -1.4875 178.0183 -1.2329 178.3121 178.1232 -2.3318 0.4449 -179.2307 -178.9113 1.4132 151.04 -89.5947 29.8317 -29.622 89.7433 -150.8302 0.7207 -178.8234 178.2365 -1.3076 0.8605 -179.4652 -178.6224 1.0518 0.6234 -179.1923 178.6775 -1.1383 1.0745 -179.2385 -178.4176 1.2694 -1.0449 178.7737 179.3984 -0.783 0.1982 -179.4969 179.7712 0.076 -0.2382 179.8131 -179.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.292314 0.000000 7.110440 2.234773 0.000000 2.373526 7.033313 7.579519 0.000000 2.369103 4.967415 5.111812 2.555748 0.000000 1.210810 6.444353 6.585819 1.497028 1.504274 0.000000 5.036465 8.774224 9.816413 2.801265 5.166804 4.298131 0.000000 3.247896 7.507432 8.196056 1.400363 3.401153 2.508138 2.428754 0.000000 3.247567 7.508658 8.197104 1.400336 3.401743 2.508112 2.428736 2.428241 0.000000 4.513285 8.367491 9.301085 2.419611 4.646327 3.789680 1.405172 1.395415 2.800272 0.000000 4.513086 8.368603 9.302028 2.419627 4.646788 3.789698 1.405127 2.800292 1.395451 2.427414 0.000000 3.631562 4.114319 4.848696 2.919370 1.401321 2.538731 4.970791 3.546109 3.547040 4.539380 4.540126 0.000000 2.799379 4.783690 4.318026 3.833243 1.403557 2.494718 6.536139 4.657027 4.657583 5.968700 5.969165 2.430552 0.000000 5.010389 2.366199 2.435365 5.169150 2.791364 4.295124 7.390777 5.804904 5.805898 6.896154 6.897011 2.419991 2.417726 0.000000 4.791098 2.717594 3.662703 4.315931 2.423006 3.814780 6.218929 4.862908 4.863971 5.796097 5.797005 1.396729 2.803685 1.402164 0.000000 4.194345 3.657407 2.925435 4.981756 2.426057 3.786221 7.532260 5.726028 5.726808 6.975285 6.975952 2.807859 1.395590 1.403572 2.436935 0.000000 6.505681 9.893437 11.106504 4.294104 6.619124 5.791011 1.492888 3.795678 3.795864 2.513277 2.513529 6.298380 8.001765 8.705872 7.460393 8.948665 0.000000 6.457278 1.379491 1.209535 6.623425 4.273283 5.776591 8.722034 7.205872 7.206945 8.241279 8.242234 3.788382 3.760280 1.482263 2.514470 2.475524 9.974784 0.000000 3.307067 7.441762 7.997377 2.163974 3.452536 2.716755 3.416642 1.090365 3.416378 2.158161 3.890626 3.704820 4.528819 5.708990 4.906325 5.556755 4.669944 7.071726 0.000000 3.306515 7.443982 7.999312 2.163958 3.453597 2.716738 3.416612 3.416388 1.090367 3.890608 2.158178 3.706428 4.529864 5.710812 4.908221 5.558211 4.670201 7.073693 4.317025 0.000000 3.968547 4.749626 5.794937 2.540171 2.168867 2.765123 4.064050 2.996692 2.997634 3.736531 3.737300 1.092724 3.422755 3.409794 2.157971 3.900582 5.311774 4.669641 3.364839 3.366350 0.000000 2.472824 5.769867 5.008593 4.158947 2.162113 2.674682 6.953963 5.004102 5.004413 6.363629 6.363907 3.417927 1.095466 3.416730 3.899051 2.168346 8.444514 4.642434 4.822211 4.822810 4.320745 0.000000 5.328739 8.920899 9.913057 3.405143 5.450771 4.660351 2.165404 2.153788 3.888864 1.088602 3.415539 5.288541 6.727828 7.562090 6.458234 7.684373 2.723592 8.853428 2.480453 4.979187 4.488243 7.121328 0.000000 5.328380 8.922707 9.914572 3.405127 5.451412 4.660321 2.165408 3.888883 2.153781 3.415575 1.088601 5.289635 6.728497 7.563423 6.459636 7.685385 2.724099 8.854955 4.979205 2.480406 4.489348 7.121702 4.317755 0.000000 5.760569 2.352971 3.941610 4.952758 3.418963 4.704679 6.444566 5.366325 5.367475 6.100919 6.101939 2.168858 3.897393 2.163708 1.093773 3.424065 7.540792 2.732308 5.462004 5.464031 2.495269 4.992794 6.689823 6.691441 0.000000 4.864544 4.021851 2.633926 5.957857 3.422256 4.662593 8.575656 6.707596 6.708329 7.994492 7.995135 3.901860 2.168585 2.166854 3.425159 1.094049 10.007554 2.670764 6.472234 6.473610 4.994575 2.510585 8.688403 8.689387 4.321546 0.000000 6.922034 10.568912 11.746940 4.824633 7.197286 6.294242 2.165218 4.560780 4.061895 3.395271 2.688388 6.945829 8.556648 9.345721 8.124916 9.541938 1.098791 10.627671 5.507050 4.762317 5.988286 8.945374 3.720524 2.488675 8.227606 10.586128 0.000000 7.116307 9.615826 11.018100 4.790150 6.877291 6.263862 2.146139 4.285820 4.291102 3.034862 3.042278 6.333894 8.280270 8.678423 7.356635 9.090633 1.100750 9.847980 5.117483 5.125334 5.276151 8.844404 3.145024 3.157837 7.276814 10.173992 1.768843 0.000000 6.919146 10.576495 11.752470 4.824023 7.199185 6.293529 2.164856 4.063552 4.558214 2.691339 3.392131 6.950380 8.558083 9.350717 8.130843 9.544953 1.098834 10.633686 4.765131 5.503505 5.993756 8.945168 2.494807 3.715895 8.235172 10.588758 1.764016 1.768892 0.000000 8.237352 0.996049 2.347932 8.029306 5.934072 7.420294 9.738078 8.489748 8.491012 9.334815 9.335975 5.110206 5.655499 3.252225 3.713480 4.438209 10.826425 1.982021 8.399919 8.402213 5.732157 6.593641 9.861980 9.863888 3.296189 4.621603 11.502541 10.507597 11.510509 0.000000 0.9763905 0.1827612 0.1629903 -9.94134 -9.93104 -9.92673 -9.92670 -9.92601 -9.92279 -9.92121 -9.91720 -9.91435 -9.91432 -9.90965 -9.90963 -9.89501 -1.04099 -0.99264 -0.95205 -0.81249 -0.79814 -0.73562 -0.71772 -0.70167 -0.69016 -0.64999 -0.62527 -0.58074 -0.56310 -0.55888 -0.54669 -0.51521 -0.49830 -0.46620 -0.43507 -0.43506 -0.42519 -0.41880 -0.41653 -0.40703 -0.40143 -0.39513 -0.38742 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85918 0.97742 0.84137 1.35800 1.09720 0.94286 0.42578 0.18022 0.33213 1.13229 0.85946 0.94774 0.88070 1.14868 1.05281 1.26744 0.37063 0.26654 0.52050 1.13245 0.85922 0.97291 0.83624 1.11953 1.27061 1.02051 0.22921 0.41112 0.36369 1.17428 0.81383 0.75415 0.41336 0.87354 0.83481 0.92744 -0.00152 0.10524 -0.19523 1.17437 0.81383 0.75938 0.43413 0.91449 0.93002 0.76667 -0.07716 -0.25658 0.23843 1.17452 0.81360 0.79066 0.37848 0.94798 0.88571 0.67748 0.09449 0.09020 0.19307 1.17439 0.81403 0.76022 0.36659 0.85892 0.80718 0.92388 -0.02845 0.10038 -0.23403 1.17436 0.81399 0.75247 0.53267 0.87448 0.82019 0.93499 0.11921 0.19269 0.15408 1.17436 0.81399 0.75248 0.53264 0.87443 0.82021 0.93499 0.11921 0.19284 0.15376 1.17436 0.81402 0.75204 0.53748 0.87329 0.82080 0.93458 0.15485 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0.0049 57.9734 85.4567 -0.0103 -12.0507 -4.7323 -0.0123 0.0268 -6982.0778 -1183.3088 -332.4805 251.3113 0.3723 58.0535 -0.0940 -0.0270 -0.0180 -1106.6384 -1141.6547 -258.2024 0.0280 0.0726 8.5055 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 0 228.1586999999999 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.352458 0.000000 7.113064 2.322279 0.000000 2.406406 7.272213 7.680338 0.000000 2.399571 5.056747 5.140270 2.612324 0.000000 1.272236 6.540002 6.610474 1.498313 1.508898 0.000000 5.086848 9.310753 10.110010 2.863767 5.330064 4.360292 0.000000 3.669571 7.035701 7.686761 1.421645 3.100340 2.567324 2.464497 0.000000 2.856483 8.567105 8.984657 1.421721 3.856946 2.505747 2.461817 2.445206 0.000000 4.828425 8.137790 8.967601 2.457284 4.498639 3.850213 1.419603 1.410000 2.816625 0.000000 4.245443 9.481796 10.093982 2.456823 5.044689 3.807962 1.422020 2.819856 1.406062 2.437452 0.000000 3.642681 4.186895 4.888842 3.118940 1.421251 2.570687 5.389129 3.162188 4.380509 4.419581 5.350092 0.000000 2.858799 4.852834 4.306239 3.836960 1.421784 2.512649 6.604066 4.338919 5.013459 5.748260 6.269323 2.452728 0.000000 5.045860 2.406952 2.444172 5.306301 2.835709 4.342688 7.718889 5.337439 6.609498 6.632907 7.685187 2.447086 2.445963 0.000000 4.803251 2.777953 3.709748 4.510986 2.456259 3.855473 6.675464 4.405929 5.789460 5.601385 6.733776 1.408999 2.829464 1.417941 0.000000 4.237680 3.712291 2.902942 5.029931 2.454070 3.813886 7.684427 5.307295 6.279199 6.692853 7.481331 2.829798 1.404503 1.420735 2.457684 0.000000 6.572253 10.536984 11.473749 4.380438 6.815624 5.877054 1.516927 3.855458 3.852850 2.555398 2.557506 6.768119 8.097317 9.097621 7.992876 9.140199 0.000000 6.491141 1.404708 1.254446 6.772796 4.323368 5.829585 9.090159 6.706330 8.083758 7.945316 9.128533 3.823977 3.791129 1.488203 2.540476 2.496004 10.421565 0.000000 4.002738 6.197809 6.854220 2.185711 2.802295 2.803998 3.449903 1.095020 3.441595 2.170142 3.914306 2.688775 3.904131 4.593569 3.721847 4.667442 4.724645 5.883286 0.000000 2.534868 8.962578 9.211844 2.166665 4.117031 2.671874 3.459015 3.429952 1.095122 3.911389 2.183425 4.823806 5.112750 6.904808 6.208190 6.434139 4.739352 8.384136 4.337365 0.000000 3.963928 4.823863 5.845905 2.835150 2.183505 2.798580 4.673931 2.715412 3.957991 3.768355 4.731632 1.094410 3.445730 3.437345 2.170120 3.923898 5.971611 4.707322 2.454729 4.528943 0.000000 2.556519 5.838959 4.988250 4.082819 2.167536 2.676383 6.877700 4.773144 5.091418 6.151195 6.400411 3.435397 1.094501 3.446372 3.923476 2.181492 8.380642 4.675867 4.476302 5.032816 4.337978 0.000000 5.783883 8.234406 9.196948 3.446957 5.157957 4.734521 2.177735 2.171284 3.912948 1.096527 3.432970 4.899017 6.352991 6.958649 5.906700 7.150928 2.758446 8.159839 2.490362 5.007517 4.242202 6.831871 0.000000 4.905335 10.483689 11.081704 3.447150 5.990393 4.674627 2.179399 3.916366 2.169454 3.432376 1.096516 6.336767 7.178778 8.673565 7.727709 8.429120 2.759835 10.125476 5.010753 2.515012 5.702979 7.231475 4.340988 0.000000 5.759976 2.409351 4.009438 5.192638 3.451733 4.747796 7.035601 4.911324 6.420448 5.939577 7.225418 2.181558 3.922527 2.172901 1.093279 3.443388 8.238748 2.755842 4.216712 6.911336 2.510969 5.016470 6.111829 8.211376 0.000000 4.925361 4.053221 2.568541 5.980600 3.454359 4.695784 8.667680 6.292547 7.194301 7.679896 8.429832 3.924252 2.184132 2.170621 3.440488 1.094698 10.130349 2.672772 5.636848 7.276339 5.018305 2.539434 8.124929 9.357261 4.333428 0.000000 6.875481 11.458686 12.285287 4.901662 7.457636 6.359795 2.179641 4.613819 4.107313 3.429240 2.721517 7.560326 8.694846 9.898010 8.845217 9.826973 1.103923 11.267487 5.555563 4.821607 6.808673 8.862920 3.750833 2.513630 9.160805 10.786824 0.000000 7.101538 10.606321 11.731173 4.870650 7.193019 6.349081 2.172625 4.343437 4.345639 3.083019 3.085988 6.962989 8.545540 9.339729 8.132833 9.519093 1.107635 10.618106 5.176309 5.194541 6.050279 8.925194 3.197424 3.195501 8.253367 10.552741 1.780227 0.000000 7.152270 10.674534 11.626847 4.902382 7.197170 6.378765 2.180073 4.113005 4.609419 2.721444 3.431186 7.106449 8.426609 9.323439 8.246476 9.400702 1.103943 10.589907 4.804347 5.566117 6.353530 8.732301 2.511802 3.753441 8.456972 10.367821 1.788718 1.780598 0.000000 8.268814 0.994622 2.384044 8.256859 6.001799 7.496069 10.285937 8.005422 9.556969 9.094046 10.474358 5.177377 5.686092 3.260684 3.768814 4.447747 11.495316 1.964245 7.141411 9.940561 5.814606 6.618976 9.149853 11.478064 3.372493 4.595633 12.428603 11.555011 11.604839 0.000000 1.0790977 0.1702907 0.1517438 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7523 LenP2D= 24735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.107512893022 -803.217397501971 -0.109884608950 -803.312017208056 -0.094619706085 -802.732435683596 0.579581524460 -803.392876343637 -0.660440660041 -803.441789140926 -0.048912797289 -803.443154303760 -0.001365162834 -803.443199212081 -0.000044908321 -803.443216251744 -0.000017039663 -803.443218799822 -0.000002548078 -803.443168604518 0.000050195304 -803.443168837568 -0.000000233050 -803.443168795202 0.000000042366 -803.443168957732 -0.000000162530 -803.443168973193 -0.000000015461 -803.443168973997 -0.000000000804 -803.443168974101 -0.000000000104 -803.443168974075 0.000000000026 -803.443168974 18 8.004841967218e+02 -4.197415714374e+03 1.431907152585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93899126e-01 1.61609019e+00 -2.50246556e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006955385 -0.079401668 -0.000011205 -0.008563116 0.029610514 0.000013731 0.055854133 -0.045105612 -0.000012682 0.003844920 -0.004835122 0.000023751 -0.009746500 -0.006217587 0.000004409 0.010227680 0.067722208 -0.000007592 -0.005803468 0.002449487 0.000045035 0.004078899 -0.001762691 -0.007770241 0.004097245 -0.001797290 0.007759188 -0.002313395 0.000929340 -0.003065112 -0.002338447 0.000938558 0.003066882 -0.005599512 0.010397911 0.000005062 0.006777107 -0.012110100 -0.000004907 0.010728205 0.001582726 0.000007812 -0.002578411 0.012784059 0.000003728 0.004619810 -0.010566061 -0.000003383 -0.011148516 0.007589378 -0.000001446 -0.039380617 0.028308262 -0.000006776 0.001984583 -0.001245584 -0.003096461 0.001982429 -0.001250148 0.003093995 -0.001247523 -0.000117434 0.000000757 -0.001734179 0.000656375 0.000000617 -0.002877349 0.001549972 -0.004032316 -0.002879728 0.001546456 0.004018416 0.000918092 -0.001011155 -0.000000646 0.001412200 0.001082286 -0.000000152 -0.000863567 -0.000548563 0.003796292 0.000161895 0.004841219 -0.000044502 -0.000919549 -0.000561218 -0.003782011 -0.001737937 -0.005458517 -0.000000246 0.079401668 0.015282299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.463265306683 -803.463387752721 -0.000122446038 -803.463385462039 0.000002290681 -803.463388545722 -0.000003083683 -803.463437641226 -0.000049095504 -803.463437826681 -0.000000185455 -803.463437838856 -0.000000012174 -803.463437983338 -0.000000144483 -803.463438016345 -0.000000033007 -803.463438017347 -0.000000001002 -803.463438017410 -0.000000000063 -803.463438017399 0.000000000011 -803.463438017 12 7.995255678318e+02 -4.161709244922e+03 1.414664301861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817798 -18.772789 -18.758122 -10.045892 -9.995513 -9.943798 -9.937940 -9.935748 -9.930524 -9.930206 -9.928075 -9.927306 -9.925124 -9.924804 -9.919051 -9.918994 -9.917609 -9.905488 -1.022883 -0.951921 -0.942199 -0.804268 -0.794783 -0.731124 -0.715676 -0.698196 -0.689390 -0.649950 -0.624000 -0.578381 -0.563312 -0.560109 -0.544635 -0.513807 -0.491937 -0.465402 -0.435541 -0.431099 -0.423061 -0.415216 -0.407449 -0.407143 -0.398777 -0.394043 -0.387523 -0.385846 -0.375118 -0.362093 -0.359026 -0.347956 -0.339625 -0.336460 -0.325387 -0.319259 -0.311591 -0.307640 -0.283449 -0.249893 -0.249421 -0.242408 -0.241082 -0.233718 -0.208659 -0.119624 -0.082451 -0.059511 -0.050093 -0.029363 0.013351 0.032945 0.077876 0.083558 0.088399 0.091301 0.102494 0.124837 0.134295 0.138444 0.139770 0.142953 0.146468 0.149614 0.152549 0.160867 0.162175 0.179652 0.182098 0.190374 0.198697 0.207380 0.215629 0.228288 0.236421 0.239733 0.245089 0.248753 0.253197 0.266828 0.279280 0.289645 0.296488 0.311639 0.315638 0.321495 0.324365 0.326527 0.334249 0.338735 0.345180 0.354028 0.362024 0.364236 0.372458 0.375648 0.382821 0.385031 0.392035 0.396572 0.401983 0.406666 0.411547 0.417622 0.421265 0.427395 0.434598 0.445051 0.457077 0.470673 0.479349 0.492575 0.496535 0.519694 0.525973 0.538698 0.540204 0.572287 0.587774 0.609949 0.616067 0.622157 0.638588 0.643616 0.651447 0.659719 0.667674 0.683269 0.695996 0.728239 0.750510 0.778369 0.791692 0.805326 0.812536 0.828064 0.836248 0.852635 0.885183 0.904545 0.908065 0.920766 0.944450 0.947417 0.965884 0.983584 0.995740 1.013711 1.032452 1.042455 1.048107 1.067479 1.075750 1.106807 1.112098 1.127878 1.179170 1.199021 1.219043 1.261359 1.264846 1.354114 1.376817 1.458433 1.467984 1.569305 1.657898 1.715786 22.244742 22.385429 22.467050 22.510981 22.554928 22.559245 22.562440 22.600711 22.630260 22.642749 22.666730 22.702457 22.720107 22.764947 22.772522 41.451952 41.535221 41.541117 29.116211 29.117136 29.117163 15.956701 15.954900 15.954020 15.953528 15.956572 15.954012 15.954153 15.954112 15.953410 15.954077 15.954246 15.954446 15.954439 15.954687 15.955936 2.506983 2.600396 2.849002 1.531184 1.498449 1.642748 1.598605 1.626195 1.616937 1.556812 1.685471 1.591831 1.565545 1.584368 1.634323 1.349632 1.284688 1.495057 1.665249 1.467141 1.413685 1.592878 1.719669 1.582544 1.434953 1.228818 1.045011 1.092588 1.733172 1.575586 1.574498 1.643717 1.496833 1.527136 1.493407 1.358397 1.497696 1.424342 2.358527 1.460205 1.168055 1.940995 1.664813 1.376796 2.338096 1.820635 1.789453 1.388170 1.414991 1.815312 1.915936 1.583662 1.360227 1.433667 1.156271 1.214771 1.770508 1.157401 1.929156 1.495919 1.299919 1.458404 1.314648 1.444626 1.414435 1.299748 1.345261 1.293487 1.669128 0.873582 1.222080 1.390800 1.404787 1.537236 1.563799 1.631290 1.674852 1.501084 1.223046 1.475354 1.746511 1.203946 1.371028 1.485268 1.592372 1.684173 1.733832 1.607934 1.672630 1.616714 1.804205 2.054185 1.870744 1.870085 1.645009 2.145292 1.711747 1.732438 1.678183 1.749420 2.125029 1.911337 2.063349 1.999078 1.932843 1.745050 1.922006 1.689244 1.971513 2.296412 1.933994 1.832411 1.804951 2.550948 2.426349 2.469501 1.882660 2.227923 2.562396 3.318659 3.222314 2.504535 2.337558 2.321165 2.439145 2.458540 2.277587 2.329111 2.511583 2.279450 2.430608 2.504406 2.524330 2.690733 2.439261 2.753361 2.584476 2.486716 3.042182 2.662052 2.808404 2.866197 2.885289 2.882214 2.976655 2.999126 2.931611 2.980622 3.027310 2.847333 3.046202 2.679006 2.694643 2.818218 2.951991 2.981737 2.530876 2.634026 2.661543 2.670659 2.602528 2.755377 2.829100 2.927409 2.936698 4.839069 5.169704 5.169843 57.413037 57.408905 57.407793 57.412944 57.408051 57.409477 57.407562 57.403916 57.393110 57.387909 57.384591 57.397922 57.399062 57.381494 57.382373 105.853815 105.841393 105.844270 7.995255678318D+02 PT4108.100S 2017-10-17T11:29:14.000+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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.146630 -0.446794 -0.215487 0.300099 0.302439 -0.046197 0.456894 -0.369115 -0.368916 -0.394725 -0.396448 -0.319189 -0.353039 0.253414 -0.342379 -0.372504 -0.820326 0.112366 0.249480 0.249473 0.264905 0.280765 0.241376 0.241420 0.281684 0.274330 0.229377 0.237280 0.229462 0.386983 0.00000 -9.94380 -9.93794 -9.93575 -9.93052 -9.93021 -9.92808 -9.92731 -9.92512 -9.92480 -9.91905 -9.91899 -9.91761 -9.90549 -1.02288 -0.95192 -0.94220 -0.80427 -0.79478 -0.73112 -0.71568 -0.69820 -0.68939 -0.64995 -0.62400 -0.57838 -0.56331 -0.56011 -0.54464 -0.51381 -0.49194 -0.46540 -0.43554 -0.43110 -0.42306 -0.41522 -0.40745 -0.40714 -0.39878 -0.39404 -0.38752 -0.38585 -0.37512 -0.36209 -0.35903 -0.34796 -0.33962 -0.33646 -0.32539 -0.31926 -0.31159 -0.30764 -0.28345 -0.24989 -0.24942 -0.24241 -0.24108 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97607 0.87649 1.34875 1.02814 0.98142 0.45037 0.24878 0.31882 1.13236 0.85938 0.95268 0.89242 1.11915 1.06698 1.25955 0.34375 0.30423 0.50881 1.13254 0.85915 0.97665 0.85754 1.13685 1.20917 1.02593 0.29199 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0.75328 0.58341 0.93615 0.92469 0.74503 0.13569 0.07471 0.21434 1.17419 0.81432 0.72365 0.73156 0.88504 0.91791 0.93102 0.16887 0.21656 0.23962 1.17464 0.81385 0.80673 0.23827 0.91617 0.78641 0.73742 0.14202 0.09711 0.17539 0.51543 0.22018 0.51087 0.21688 0.51445 0.21256 0.51020 0.21317 0.51557 0.24851 0.51536 0.24835 0.51108 0.21149 0.50968 0.21532 0.50933 0.26027 0.50556 0.25387 0.50946 0.26133 0.47180 0.14119 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.220535 -0.439322 -0.243586 0.297102 0.312563 0.004822 0.433198 -0.358805 -0.356295 -0.392371 -0.383860 -0.364901 -0.356792 0.251256 -0.334151 -0.355672 -0.802755 0.111993 0.264390 0.272257 0.272990 0.276627 0.235920 0.236291 0.277429 0.275007 0.230403 0.240570 0.229215 0.387013 0.00000 -1.14715787e+00 1.61901653e+00 -5.02840548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9158 4.1151 -1.2781 5.2028 -92.6253 -103.4269 -105.4698 1.9356 0.2717 0.0892 7.8820 -2.9195 -4.9625 1.9356 0.2717 0.0892 -114.1104 -0.6105 -21.9147 35.5023 81.9427 8.6796 -6.4097 3.4814 -23.9388 -3.5803 -7051.5333 -987.3056 -452.9494 408.3820 224.9641 43.3772 195.7357 256.9908 160.0469 -1215.9251 -1291.8561 -254.5390 -70.6873 72.9489 30.0674 0 -803.463438 8.277E-9 3.899E-5 5.8600769,-2.1705832,-3.6894937,1.4390876,0.2019847,0.0663368 C01 [X(C15H12O3)] -1.1471579 1.6190165 -0.5028405 @ 0.000022613 0.000034878 -0.000021944 0.000019558 -0.000012285 0.000009114 0.000070689 -0.000024384 -0.000019820 -0.000062730 0.000013576 0.000031184 0.000074700 -0.000158926 -0.000065416 0.000037122 0.000019684 0.000009473 0.000015512 0.000005301 -0.000013148 0.000014383 -0.000052002 -0.000033110 -0.000011477 -0.000023022 -0.000026718 -0.000013729 -0.000009133 0.000012566 0.000013544 0.000012788 0.000029222 0.000056429 0.000114970 0.000018376 -0.000144202 0.000044749 0.000059286 0.000005373 -0.000079861 0.000004658 -0.000090258 0.000011123 0.000001841 0.000050960 0.000020594 -0.000009773 -0.000030332 0.000010050 -0.000008092 -0.000091299 0.000053372 0.000009615 0.000007481 0.000011675 0.000018428 -0.000000362 0.000011616 -0.000008722 -0.000007743 -0.000019242 0.000007541 0.000021300 -0.000001146 -0.000010050 -0.000000713 0.000000937 0.000001854 -0.000010088 0.000012398 0.000003656 0.000010371 -0.000007425 -0.000000589 0.000001071 0.000008507 -0.000011181 -0.000001249 -0.000014198 -0.000004335 0.000000409 -0.000019892 0.000020141 0.000012452 0.000014318 0.000005476 0.000030217 0.000020981 -0.000009534 228.1586999999999 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182253 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19919.inp" -scrdir="/scratch/" chk=000182253-Freq.chk nprocshared=4 mem=7GB #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 000182253 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000184 0.000049 0.155210 0.031576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.0559577583 204 480 204 63 63 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 30 30 30 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 0 228.1586999999999 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.352457 0.000000 7.113064 2.322279 0.000000 2.406405 7.272213 7.680338 0.000000 2.399571 5.056746 5.140269 2.612324 0.000000 1.272235 6.540002 6.610474 1.498313 1.508898 0.000000 5.086848 9.310752 10.110009 2.863766 5.330064 4.360292 0.000000 3.669570 7.035700 7.686760 1.421645 3.100340 2.567324 2.464497 0.000000 2.856482 8.567104 8.984656 1.421720 3.856946 2.505747 2.461817 2.445206 0.000000 4.828424 8.137789 8.967600 2.457284 4.498638 3.850213 1.419603 1.410000 2.816625 0.000000 4.245443 9.481795 10.093981 2.456823 5.044690 3.807962 1.422020 2.819857 1.406062 2.437452 0.000000 3.642681 4.186894 4.888841 3.118940 1.421251 2.570687 5.389130 3.162187 4.380509 4.419581 5.350092 0.000000 2.858799 4.852834 4.306239 3.836960 1.421784 2.512649 6.604066 4.338919 5.013459 5.748259 6.269322 2.452728 0.000000 5.045861 2.406952 2.444171 5.306302 2.835709 4.342689 7.718890 5.337439 6.609498 6.632907 7.685188 2.447086 2.445964 0.000000 4.803251 2.777953 3.709748 4.510987 2.456259 3.855474 6.675464 4.405929 5.789460 5.601385 6.733776 1.408999 2.829465 1.417942 0.000000 4.237680 3.712291 2.902941 5.029932 2.454070 3.813887 7.684427 5.307295 6.279199 6.692853 7.481331 2.829798 1.404503 1.420736 2.457685 0.000000 6.572253 10.536983 11.473748 4.380438 6.815625 5.877054 1.516928 3.855458 3.852851 2.555399 2.557507 6.768119 8.097317 9.097622 7.992876 9.140199 0.000000 6.491141 1.404707 1.254446 6.772797 4.323368 5.829586 9.090159 6.706329 8.083757 7.945315 9.128533 3.823977 3.791129 1.488202 2.540476 2.496005 10.421565 0.000000 4.002737 6.197809 6.854220 2.185711 2.802295 2.803998 3.449904 1.095020 3.441595 2.170142 3.914307 2.688776 3.904130 4.593569 3.721847 4.667442 4.724646 5.883286 0.000000 2.534868 8.962578 9.211844 2.166665 4.117031 2.671874 3.459014 3.429952 1.095122 3.911389 2.183424 4.823806 5.112750 6.904808 6.208190 6.434139 4.739352 8.384136 4.337366 0.000000 3.963928 4.823863 5.845904 2.835150 2.183505 2.798580 4.673931 2.715412 3.957991 3.768356 4.731633 1.094410 3.445731 3.437345 2.170119 3.923899 5.971612 4.707321 2.454730 4.528943 0.000000 2.556520 5.838958 4.988251 4.082819 2.167536 2.676383 6.877700 4.773143 5.091417 6.151194 6.400410 3.435396 1.094501 3.446372 3.923476 2.181492 8.380642 4.675867 4.476301 5.032816 4.337978 0.000000 5.783883 8.234405 9.196947 3.446957 5.157958 4.734521 2.177736 2.171285 3.912948 1.096528 3.432970 4.899017 6.352991 6.958649 5.906700 7.150928 2.758446 8.159839 2.490362 5.007517 4.242203 6.831870 0.000000 4.905335 10.483689 11.081704 3.447150 5.990394 4.674627 2.179399 3.916366 2.169454 3.432376 1.096516 6.336767 7.178778 8.673566 7.727709 8.429120 2.759835 10.125477 5.010754 2.515012 5.702979 7.231475 4.340988 0.000000 5.759976 2.409350 4.009437 5.192638 3.451733 4.747796 7.035601 4.911324 6.420449 5.939577 7.225418 2.181558 3.922528 2.172901 1.093278 3.443388 8.238748 2.755841 4.216712 6.911336 2.510969 5.016471 6.111829 8.211377 0.000000 4.925362 4.053220 2.568541 5.980600 3.454358 4.695784 8.667679 6.292547 7.194301 7.679895 8.429832 3.924251 2.184132 2.170620 3.440487 1.094697 10.130349 2.672772 5.636847 7.276339 5.018305 2.539434 8.124929 9.357261 4.333428 0.000000 6.875481 11.458686 12.285287 4.901662 7.457637 6.359795 2.179641 4.613820 4.107314 3.429241 2.721517 7.560327 8.694846 9.898011 8.845217 9.826973 1.103924 11.267487 5.555564 4.821607 6.808674 8.862920 3.750833 2.513631 9.160806 10.786824 0.000000 7.101537 10.606320 11.731172 4.870650 7.193019 6.349081 2.172625 4.343438 4.345639 3.083020 3.085988 6.962989 8.545540 9.339730 8.132832 9.519093 1.107634 10.618106 5.176309 5.194540 6.050279 8.925194 3.197425 3.195501 8.253367 10.552740 1.780228 0.000000 7.152269 10.674534 11.626847 4.902381 7.197170 6.378764 2.180072 4.113005 4.609419 2.721444 3.431185 7.106449 8.426609 9.323439 8.246476 9.400702 1.103942 10.589907 4.804347 5.566117 6.353530 8.732301 2.511803 3.753441 8.456973 10.367820 1.788717 1.780598 0.000000 8.268814 0.994623 2.384043 8.256860 6.001799 7.496069 10.285938 8.005422 9.556969 9.094046 10.474359 5.177378 5.686093 3.260684 3.768814 4.447747 11.495317 1.964245 7.141411 9.940562 5.814607 6.618976 9.149853 11.478065 3.372493 4.595633 12.428604 11.555012 11.604839 0.000000 C15H12O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,10,11,8,9,12,13,15,16,7,4,5,14,6,18,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:30O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s1s4s5;;s4;s4;s7s8;s7s9;s5;s5;;s12s14;s13s14;s7;s2s3s14;s8;s9;s12;s13;s10;s11;s15;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0790978 0.1702907 0.1517438 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= 8778 NPrTT= 45564 LenC2= 7523 LenP2D= 24735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.136404754754 -803.231155333684 -0.094750578930 -803.277830743218 -0.046675409534 -802.856364610380 0.421466132838 -803.436232649751 -0.579868039371 -803.458925142411 -0.022692492660 -803.462951402939 -0.004026260528 -803.463316388230 -0.000364985291 -803.463358376415 -0.000041988185 -803.463364449547 -0.000006073132 -803.463481250643 -0.000116801097 -803.463481069924 0.000000180719 -803.463481482308 -0.000000412384 -803.463481549914 -0.000000067605 -803.463481574741 -0.000000024828 -803.463481576102 -0.000000001360 -803.463481576247 -0.000000000146 -803.463481576252 -0.000000000005 -803.463481576273 -0.000000000021 -803.463481576 19 7.995251645192e+02 -4.161708587935e+03 1.414663984081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941014. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 6.36D+02 1.52D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.75D+02 2.37D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 7.22D-01 1.11D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 6.50D-04 3.09D-03. 75 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.13D-07 3.94D-05. 11 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 7.85D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.97D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.392 5.381 169.180 14.130 1.787 91.286 483.059 14.249 395.957 46.890 6.994 164.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1750S 2017-10-17T11:36:39.000+02:00 -18.81780 -18.77279 -18.75812 -10.04589 -9.99551 -9.94380 -9.93794 -9.93576 -9.93053 -9.93021 -9.92808 -9.92732 -9.92513 -9.92482 -9.91906 -9.91900 -9.91762 -9.90550 -1.02288 -0.95192 -0.94220 -0.80427 -0.79479 -0.73112 -0.71568 -0.69820 -0.68939 -0.64995 -0.62400 -0.57838 -0.56331 -0.56011 -0.54464 -0.51381 -0.49194 -0.46541 -0.43554 -0.43110 -0.42306 -0.41522 -0.40745 -0.40714 -0.39878 -0.39404 -0.38753 -0.38585 -0.37512 -0.36209 -0.35903 -0.34796 -0.33963 -0.33646 -0.32539 -0.31926 -0.31160 -0.30764 -0.28345 -0.24989 -0.24942 -0.24241 -0.24108 -0.23372 -0.20866 -0.11962 -0.08245 -0.05951 -0.05009 -0.02936 0.01335 0.03294 0.07787 0.08354 0.08838 0.09130 0.10249 0.12484 0.13430 0.13844 0.13977 0.14295 0.14646 0.14961 0.15253 0.16086 0.16217 0.17965 0.18210 0.19037 0.19871 0.20738 0.21563 0.22825 0.23640 0.23972 0.24508 0.24874 0.25319 0.26681 0.27926 0.28965 0.29647 0.31163 0.31561 0.32149 0.32434 0.32651 0.33421 0.33875 0.34519 0.35402 0.36203 0.36422 0.37244 0.37564 0.38280 0.38504 0.39199 0.39648 0.40197 0.40668 0.41152 0.41762 0.42128 0.42737 0.43457 0.44506 0.45711 0.47066 0.47932 0.49259 0.49655 0.51966 0.52597 0.53870 0.54022 0.57229 0.58776 0.60996 0.61607 0.62215 0.63855 0.64359 0.65140 0.65970 0.66766 0.68331 0.69597 0.72826 0.75049 0.77839 0.79171 0.80532 0.81253 0.82805 0.83623 0.85265 0.88518 0.90453 0.90808 0.92076 0.94448 0.94741 0.96589 0.98355 0.99573 1.01369 1.03243 1.04247 1.04806 1.06747 1.07572 1.10684 1.11211 1.12787 1.17917 1.19902 1.21902 1.26136 1.26486 1.35411 1.37684 1.45845 1.46800 1.56932 1.65790 1.71577 22.24474 22.38542 22.46705 22.51098 22.55492 22.55924 22.56243 22.60070 22.63025 22.64274 22.66672 22.70245 22.72010 22.76494 22.77251 41.45195 41.53522 41.54112 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.220543 -0.439325 -0.243593 0.297088 0.312415 0.004874 0.433115 -0.358813 -0.356200 -0.392325 -0.383826 -0.364849 -0.356696 0.251147 -0.334064 -0.355662 -0.802753 0.112018 0.264385 0.272205 0.272971 0.276581 0.235888 0.236273 0.277403 0.275020 0.230421 0.240592 0.229228 0.387025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.220543 -0.052300 -0.243593 0.297088 0.312415 0.004874 0.433115 -0.094428 -0.083995 -0.156437 -0.147552 -0.091878 -0.080115 0.251147 -0.056661 -0.080642 -0.102512 0.112018 0.00000 -1.10557326e+00 -1.71676582e+00 -1.45357472e-01 2.88392128e+02 5.38133791e+00 1.69179534e+02 1.41304493e+01 1.78688315e+00 9.12860637e+01 -31.2663 -0.0008 -0.0007 -0.0005 3.8244 4.1065 9.8955 34.6673 47.3569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.0930 34.6417 47.3343 54.9880 82.0772 92.3474 128.6073 157.4754 210.3642 228.3555 248.6768 285.5522 336.7325 343.1588 403.5833 414.3666 434.3736 447.0818 468.0692 496.5640 550.3352 593.2752 594.3122 627.1613 632.6350 645.4530 674.2034 700.4618 737.9849 754.8327 782.4772 795.1052 843.0500 857.8325 871.0966 885.2723 919.0090 974.5410 987.5276 990.4723 997.7949 1002.8371 1006.0962 1013.5003 1026.2630 1046.6024 1117.6296 1126.3001 1144.9484 1154.8644 1191.0435 1198.0409 1225.9277 1283.0968 1303.4532 1311.6956 1322.9996 1369.4019 1378.6925 1397.5539 1408.4665 1410.6376 1467.5844 1472.0650 1491.4824 1502.0403 1531.1907 1568.0812 1579.9134 1616.5220 1618.9607 1643.8736 2977.2322 3059.4665 3090.4004 3125.4252 3128.9982 3150.0795 3152.2054 3154.5865 3159.5174 3170.3821 3178.8612 3531.9189 1.0172 5.9041 5.3690 5.2354 5.0903 6.1233 5.0149 6.9073 5.7826 5.3821 6.4593 4.8940 7.7072 2.8733 2.8348 2.9322 4.4276 4.6504 4.9113 3.9653 4.0796 2.1420 2.0515 6.8552 6.2772 5.0966 3.9893 3.2942 2.9532 5.7053 3.4136 5.3167 1.5970 1.2951 1.2629 1.8566 5.2769 1.3418 1.3928 1.4030 1.3501 3.9514 1.4795 2.8842 2.6497 1.5882 1.3718 1.3114 2.5770 2.0749 1.1446 1.1787 2.9674 3.5672 1.3667 1.3149 2.6510 4.8718 6.0016 1.2216 3.8331 3.5661 1.1086 1.0567 2.5430 2.6596 9.3743 6.8435 7.1884 6.2529 6.3582 8.7378 1.0392 1.0942 1.1000 1.0885 1.0889 1.0912 1.0884 1.0930 1.0961 1.0968 1.0962 1.0642 0.0006 0.0042 0.0071 0.0093 0.0202 0.0308 0.0489 0.1009 0.1508 0.1654 0.2353 0.2351 0.5149 0.1994 0.2720 0.2966 0.4922 0.5477 0.6340 0.5761 0.7280 0.4442 0.4269 1.5887 1.4802 1.2510 1.0684 0.9523 0.9476 1.9153 1.2314 1.9804 0.6687 0.5615 0.5646 0.8573 2.6258 0.7508 0.8003 0.8110 0.7919 2.3413 0.8824 1.7455 1.6442 1.0250 1.0096 0.9802 1.9903 1.6305 0.9567 0.9968 2.6276 3.4602 1.3681 1.3329 2.7338 5.3827 6.7213 1.4057 4.4801 4.1809 1.4068 1.3491 3.3330 3.5353 12.9493 9.9144 10.5718 9.6271 9.8188 13.9119 5.4273 6.0342 6.1899 6.2644 6.2815 6.3794 6.3716 6.4083 6.4467 6.4952 6.5268 7.8214 0.5229 0.0371 0.3743 0.3292 1.0852 2.4420 0.2250 1.5616 1.0603 5.2719 2.8720 3.1422 1.0711 2.2714 1.2010 0.1486 28.5284 11.7245 24.5460 5.0838 19.7211 34.7789 63.3535 0.1938 7.4756 17.7271 12.8148 92.4480 42.5326 13.7929 12.4586 2.3290 20.1494 7.9343 3.0863 45.4191 65.5940 1.2577 0.4613 9.2322 1.8896 172.1198 22.1263 4.2713 113.1304 22.2955 8.9552 9.6492 56.9233 62.9144 49.5334 6.8920 2.0666 384.9273 41.1197 9.7734 66.8066 9.5662 0.1797 14.6173 23.7164 12.4426 13.8993 13.7533 15.2732 3.5499 131.3316 34.7958 44.2137 41.0766 46.0442 301.3564 25.5942 21.3488 15.4725 13.0457 18.4852 11.2769 0.0134 8.6723 4.2471 2.4004 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