Gaussian 09 GINC-KIMIK2063 CBGUSER 000036644 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6694.inp" -scrdir="/scratch/" chk=000036644.chk nprocshared=4 mem=3GB #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 000036644 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 3 25 3 6 7 9 12 5 6 10 8 11 13 8 14 15 16 17 18 19 20 21 22 23 24 1.4323 0.9724 1.4913 1.3949 1.395 1.5319 1.0966 1.395 1.395 1.4936 1.3948 1.4937 1.0871 1.3948 1.0867 1.0868 1.0949 1.0954 1.0959 1.0957 1.0948 1.0949 1.0948 1.0949 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 1 1 1 2 2 9 5 5 6 4 4 8 2 2 4 2 2 8 5 5 7 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 6 7 7 2 9 12 9 12 12 6 10 10 8 11 11 4 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.494 120.0172 119.9793 120.0035 109.9501 108.8227 106.6789 112.6896 110.1575 108.3448 119.9978 120.9408 119.0613 120.0085 120.9508 119.0407 119.9895 120.1721 119.8358 120.0032 120.8982 119.0987 119.9975 120.9582 119.0442 111.4462 111.926 110.0245 108.6712 108.4087 106.1671 111.7782 110.6264 110.6274 107.1215 107.1164 109.4368 110.6315 110.6286 111.7253 109.4512 107.1382 107.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 6 6 6 7 7 7 3 3 7 7 3 3 6 6 1 1 1 2 2 2 12 12 12 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 2 9 12 1 9 12 1 9 12 4 13 4 13 8 14 8 14 16 17 18 16 17 18 16 17 18 8 11 8 11 2 13 2 13 19 20 21 19 20 21 7 15 7 15 22 23 24 22 23 24 5 15 5 15 -178.9335 57.1985 -59.4971 -63.1647 58.4223 179.545 116.8129 -121.6001 -0.4774 179.9774 0.5675 -0.0002 -179.4101 -179.9822 0.024 -0.0047 -179.9984 177.7695 55.8389 -61.9467 55.5452 -66.3853 175.829 -66.605 171.4644 53.6788 0.0048 179.9677 -179.9083 0.0546 0.0001 179.412 179.9148 -0.6732 179.9825 -60.7345 60.7052 0.0686 119.3516 -119.2086 -0.0097 179.9888 -179.9732 0.0253 -60.8047 60.6574 179.9225 119.1585 -119.3794 -0.1142 0.0096 -179.9889 -179.9966 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4270 LenP2D= 14942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.34D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00328 0.00366 0.00848 0.00852 0.01606 0.01633 0.01787 0.02063 0.02158 0.02160 0.02173 0.02222 0.02354 0.04934 0.05363 0.05605 0.06299 0.07050 0.07182 0.07186 0.07203 0.08105 0.14638 0.15607 0.15943 0.15967 0.16000 0.16001 0.16001 0.16006 0.16015 0.16023 0.16043 0.16095 0.17039 0.17712 0.20128 0.22397 0.23491 0.23968 0.24682 0.25000 0.25078 0.29055 0.32353 0.33018 0.33098 0.34045 0.34082 0.34167 0.34193 0.34248 0.34257 0.34260 0.34266 0.34338 0.34723 0.35151 0.35191 0.35262 0.37080 0.42356 0.42775 0.45551 0.46528 0.46618 0.49073 0.52458 RFO step: Lambda=-6.12247330D-09. 1 2 0.00056589 0.00000020 0.00000016 0.00000005 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 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 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 2.79099 1.87139 2.88029 2.67200 2.67258 2.92387 2.10247 2.69960 2.67556 2.87054 2.67703 2.86985 2.06831 2.66770 2.07453 2.07304 2.08748 2.08684 2.09381 2.08433 2.09315 2.09290 2.09275 2.09269 2.08529 1.89664 2.11796 2.09144 2.07308 1.87786 1.92792 1.90783 1.95359 1.89809 1.89797 2.08368 2.10459 2.09491 2.07105 2.11057 2.10154 2.12337 2.06385 2.09574 2.09597 2.09732 2.08987 2.11919 2.07759 2.08638 1.93484 1.91910 1.93962 1.88848 1.88257 1.89789 1.94002 1.94763 1.94891 1.88081 1.88281 1.85988 1.94837 1.94808 1.94090 1.85991 1.88131 1.88142 3.01410 0.87697 -1.21074 -0.41874 1.70245 -2.48338 2.76357 -1.39843 0.69893 -3.09782 0.06683 0.00347 -3.11506 3.09446 -0.05548 -0.00746 3.12578 3.10730 1.01985 -1.08242 1.01518 -1.07227 3.10865 -1.08224 3.11349 1.01123 -0.00703 -3.14130 3.12994 -0.00433 0.00382 3.12194 -3.13317 -0.01505 3.13347 -1.04961 1.02994 -0.01278 2.08732 -2.11631 0.00309 -3.13118 3.13740 0.00313 -1.04314 1.03639 3.13819 2.10590 -2.09776 0.00405 0.00424 3.13847 -3.12904 0.00519 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00008 0.00002 0.00005 -0.00004 0.00002 -0.00008 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00007 -0.00009 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00046 0.00055 0.00053 0.00104 0.00098 0.00098 0.00130 0.00123 0.00123 0.00027 0.00026 0.00002 0.00001 -0.00023 -0.00023 0.00001 0.00002 -0.00012 -0.00013 -0.00005 -0.00010 -0.00011 -0.00003 -0.00010 -0.00011 -0.00003 0.00000 0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 -0.00008 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00006 0.00000 0.00001 -0.00002 0.00002 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00048 0.00053 0.00055 -0.00024 -0.00024 -0.00029 -0.00019 -0.00020 -0.00025 0.00008 0.00002 0.00004 -0.00002 -0.00009 -0.00005 -0.00005 -0.00001 0.00017 0.00019 0.00018 0.00019 0.00021 0.00021 0.00019 0.00021 0.00020 -0.00004 -0.00007 -0.00002 -0.00005 0.00001 0.00007 -0.00001 0.00005 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00011 0.00002 0.00004 -0.00002 0.00005 -0.00012 0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00012 -0.00001 0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00094 0.00108 0.00108 0.00081 0.00073 0.00068 0.00110 0.00103 0.00098 0.00034 0.00027 0.00005 -0.00002 -0.00032 -0.00028 -0.00003 0.00000 0.00005 0.00006 0.00013 0.00009 0.00010 0.00017 0.00009 0.00010 0.00017 -0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00005 -0.00007 0.00000 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00006 0.00005 0.00000 0.00007 0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00002 0.00004 -0.00006 0.00000 2.79094 1.87137 2.88028 2.67199 2.67258 2.92395 2.10246 2.69958 2.67558 2.87055 2.67704 2.86986 2.06830 2.66771 2.07454 2.07304 2.08747 2.08684 2.09382 2.08433 2.09315 2.09290 2.09274 2.09269 2.08529 1.89666 2.11804 2.09133 2.07310 1.87790 1.92790 1.90788 1.95347 1.89815 1.89795 2.08370 2.10458 2.09489 2.07105 2.11057 2.10154 2.12334 2.06382 2.09579 2.09597 2.09733 2.08986 2.11918 2.07762 2.08637 1.93487 1.91897 1.93962 1.88852 1.88262 1.89790 1.94002 1.94764 1.94890 1.88080 1.88281 1.85989 1.94837 1.94807 1.94090 1.85992 1.88131 1.88143 3.01504 0.87805 -1.20966 -0.41793 1.70318 -2.48270 2.76467 -1.39740 0.69991 -3.09748 0.06710 0.00352 -3.11508 3.09414 -0.05576 -0.00750 3.12579 3.10735 1.01991 -1.08229 1.01528 -1.07216 3.10883 -1.08215 3.11360 1.01140 -0.00706 -3.14135 3.12996 -0.00433 0.00381 3.12200 -3.13324 -0.01505 3.13333 -1.04975 1.02982 -0.01286 2.08724 -2.11638 0.00314 -3.13118 3.13747 0.00315 -1.04318 1.03636 3.13816 2.10585 -2.09780 0.00400 0.00423 3.13851 -3.12909 0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002151 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455186e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 3 25 3 6 7 9 12 5 6 10 8 11 13 8 14 15 16 17 18 19 20 21 22 23 24 1.4769 0.9903 1.5242 1.414 1.4143 1.5472 1.1126 1.4286 1.4158 1.519 1.4166 1.5187 1.0945 1.4117 1.0978 1.097 1.1046 1.1043 1.108 1.103 1.1076 1.1075 1.1074 1.1074 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 1 1 1 2 2 9 5 5 6 4 4 8 2 2 4 2 2 8 5 5 7 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 6 6 6 7 7 7 3 3 7 7 3 3 6 6 1 1 1 2 2 2 12 12 12 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 2 9 12 1 9 12 1 9 12 4 13 4 13 8 14 8 14 16 17 18 16 17 18 16 17 18 8 11 8 11 2 13 2 13 19 20 21 19 20 21 7 15 7 15 22 23 24 22 23 24 5 15 5 172.695 50.2466 -69.3702 -23.9922 97.5431 -142.2872 158.3409 -80.1239 40.0458 -177.4922 3.8291 0.1988 -178.48 177.2992 -3.179 -0.4276 179.0942 178.035 58.4329 -62.0181 58.1658 -61.4363 178.1127 -62.0079 178.39 57.939 -0.4026 -179.9831 179.3323 -0.2482 0.2192 178.8741 -179.5172 -0.8622 179.5343 -60.1384 59.011 -0.7325 119.5948 -121.2558 0.1771 -179.4032 179.7598 0.1795 -59.7675 59.3805 179.8052 120.6593 -120.1926 0.232 0.2432 179.8214 -179.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394397 0.000000 1.432327 1.491292 0.000000 4.288271 2.416016 3.781941 0.000000 4.955971 2.789660 4.280952 1.394952 0.000000 2.995695 1.394942 2.500232 1.394981 2.416126 0.000000 3.450656 1.394960 2.499771 2.789765 2.415792 2.416169 0.000000 4.617513 2.416023 3.781555 2.416075 1.394772 2.789961 1.394779 0.000000 2.411218 2.516533 1.531856 4.370317 5.073114 3.065457 3.601563 4.761582 0.000000 5.301339 3.776035 4.989002 1.493587 2.513792 2.490160 4.283222 3.791642 5.348671 0.000000 6.408678 4.283218 5.774488 2.514009 1.493693 3.791937 3.775710 2.489812 6.523570 2.931094 0.000000 2.038530 2.133888 1.096570 4.549674 4.770934 3.405103 2.572462 3.965071 2.146259 5.875577 6.233462 0.000000 2.893339 2.156862 2.710265 2.153320 3.400193 1.087122 3.402486 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0.00934 0.03720 0.01943 0.03614 -0.03954 0.02892 0.00234 0.03446 0.00016 0.00044 0.05292 0.04780 -0.04961 0.04936 0.04107 0.03423 0.06902 -0.03863 0.37884 0.07795 -0.16600 -0.05880 -0.00020 0.05973 -0.03676 -0.01894 0.01208 -0.09861 0.60173 -0.48858 -0.58110 -0.35704 0.53881 0.39723 -0.13496 0.10445 0.12216 -0.10031 0.20410 0.00076 -0.25887 -0.08253 -0.08068 -0.24025 -0.01831 -0.07531 -0.04481 0.15494 0.08227 -0.15505 0.60613 -0.00113 0.00581 -0.00689 0.00859 -0.00297 0.00219 -0.00184 -0.00290 -0.00507 -0.00471 -0.02474 0.00078 -0.00020 0.00057 0.00030 0.00158 0.00051 0.00042 0.00056 0.00029 -0.00039 0.00025 0.00834 -0.01417 -0.01838 0.00594 -0.01438 0.00643 -0.01353 -0.05095 0.03060 0.03217 0.10285 0.05705 -0.04517 -0.00832 -0.00657 -0.02194 -0.01493 0.00149 -0.00318 0.05448 0.01064 0.04078 0.01728 -0.02877 -0.01629 0.01445 0.09569 -0.03131 0.00641 0.02341 0.08954 0.12952 1.14482 -0.17661 -0.08621 -0.12620 0.27433 0.24503 0.17691 -0.37704 0.19292 -0.64351 0.17317 0.36361 -0.59377 -0.29996 0.19125 -0.40120 0.13904 -0.05936 -0.12899 0.13057 0.03643 0.31807 0.37456 -0.58621 0.02750 0.02018 -0.11716 -0.33321 0.07215 0.08439 -0.07828 -0.17694 -0.08336 -0.18168 0.24369 -0.14279 -0.01788 -0.17728 -0.18255 0.10118 -0.03314 0.12959 -0.30844 0.47110 -0.06498 -0.04776 -0.06229 0.34365 0.20869 0.27578 0.21251 -0.12497 -0.00809 0.14193 0.09825 -0.39593 -0.40646 -0.41565 0.27108 -0.16334 -0.76594 -1.40566 0.94861 0.50170 0.59700 0.01369 -0.35526 -0.02432 -0.19074 0.32181 0.36275 -0.10347 -0.17038 -0.16889 -0.12131 -0.29861 -0.12131 0.06387 -0.16601 0.61359 -0.00884 -0.15986 -0.09209 -0.01565 -0.06086 0.00411 -0.02444 0.03229 0.00008 -0.00883 0.02450 -0.02217 0.01820 -0.02716 -0.03474 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85949 0.94358 0.91051 1.02874 1.29983 1.13129 0.24966 0.49150 0.38734 1.17432 0.81393 0.75941 0.33729 0.90861 0.93336 0.78268 -0.18531 -0.33996 0.20054 1.17435 0.81399 0.74274 0.59786 0.90855 0.91180 0.76629 0.15850 0.15616 0.04196 1.17433 0.81384 0.75560 0.37089 0.93124 0.91148 0.77170 -0.11687 -0.15645 0.20697 1.17434 0.81389 0.75689 0.36721 0.90826 0.93057 0.77421 -0.09674 -0.17036 0.20216 1.17432 0.81387 0.75118 0.54961 0.93209 0.94154 0.76996 0.15841 0.24917 0.23903 1.17435 0.81400 0.75137 0.54665 0.93341 0.93363 0.76990 0.15564 0.17573 0.25587 1.17435 0.81399 0.75282 0.52199 0.93124 0.93537 0.76875 0.13344 0.14935 0.25427 1.17424 0.81428 0.73010 0.67271 0.90964 0.91569 0.90014 0.20752 0.21697 0.18870 1.17415 0.81427 0.72477 0.71856 0.93184 0.89710 0.92647 0.22549 0.18571 0.22479 1.17415 0.81427 0.72470 0.71751 0.88898 0.93876 0.92645 0.15494 0.24832 0.22677 0.52714 0.27155 0.52042 0.22777 0.52142 0.24174 0.52205 0.24039 0.51212 0.25529 0.51278 0.24850 0.51629 0.27879 0.51563 0.25080 0.51295 0.26042 0.51322 0.26333 0.51316 0.26267 0.51297 0.26087 0.51559 0.25395 0.50105 0.15940 0.4472 -0.1761 1.4460 1.5238 -52.8660 -62.5593 -72.2135 -1.4548 2.1830 0.4807 9.6803 -0.0130 -9.6672 -1.4548 2.1830 0.4807 45.6808 -13.2418 -1.7623 -1.3293 -6.1398 -5.6427 -5.1875 -0.7712 -1.5339 1.1721 -1699.2681 -569.7618 -222.1643 10.1479 -62.3223 15.2555 -3.0666 -10.3230 -4.2769 -419.6623 -362.1237 -145.6739 -1.4485 -5.1785 -6.6239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421835 0.000000 1.476927 1.524186 0.000000 4.168826 2.470925 3.870928 0.000000 5.048969 2.859296 4.382680 1.428566 0.000000 2.767240 1.413962 2.562215 1.415846 2.455690 0.000000 3.721386 1.414267 2.543199 2.838190 2.466733 2.434109 0.000000 4.845703 2.448457 3.842182 2.447240 1.416624 2.802824 1.411687 0.000000 2.484547 2.545351 1.547245 4.683313 5.131989 3.467840 3.291295 4.537751 0.000000 5.069036 3.854780 5.102443 1.519022 2.560555 2.542568 4.357041 3.847824 5.864220 0.000000 6.527626 4.377878 5.901123 2.564596 1.518661 3.855593 3.854361 2.547762 6.597833 2.981963 0.000000 2.122714 2.156686 1.112581 4.576577 4.866584 3.381139 2.705607 4.085393 2.176746 5.892081 6.356480 0.000000 2.376066 2.159216 2.746839 2.180781 3.450804 1.094501 3.417993 3.897071 3.592574 2.749344 4.741940 3.675065 0.000000 4.109401 2.183059 2.750271 3.935868 3.454897 3.434205 1.097796 2.176142 3.313138 5.454716 4.723372 2.533971 4.328875 0.000000 5.824894 3.439217 4.715043 3.440218 2.172290 3.899812 2.173331 1.097006 5.312204 4.729270 2.740320 4.795379 4.993995 2.497152 0.000000 3.445509 2.797206 2.198027 4.897613 5.048729 3.888994 3.052064 4.242946 1.104645 6.197108 6.440903 2.536919 4.270626 2.840431 4.838345 0.000000 2.728398 2.808976 2.186272 4.458135 5.081090 3.309707 3.711218 4.750033 1.104311 5.446751 6.482330 3.095141 3.271008 3.983907 5.603201 1.789365 0.000000 2.776194 3.509737 2.204027 5.710942 6.205408 4.423942 4.260787 5.571240 1.107998 6.842701 7.685161 2.516282 4.391662 4.126102 6.308435 1.788515 1.798168 0.000000 4.713842 4.046027 5.042462 2.175617 3.477214 2.633061 4.855311 4.622775 5.780299 1.102978 4.073793 5.914846 2.375201 5.933706 5.595976 6.290887 5.268767 6.660194 0.000000 5.712870 4.508212 5.793367 2.184623 2.890115 3.279387 4.874930 4.216509 6.724102 1.107648 2.956190 6.459612 3.513364 5.949217 4.981597 7.047459 6.408673 7.688739 1.785736 0.000000 5.873038 4.520321 5.791294 2.185441 2.883752 3.289689 4.885303 4.218872 6.332904 1.107517 2.938483 6.635635 3.536784 5.964849 4.984095 6.563716 5.797491 7.347402 1.786932 1.775644 0.000000 6.973351 4.900333 6.391264 2.893569 2.184671 4.225751 4.514240 3.290248 6.904340 2.953326 1.107434 6.981593 5.001298 5.412478 3.519344 6.749486 6.623114 8.007778 4.015141 3.085910 2.499034 0.000000 6.851380 4.898169 6.405270 2.890764 2.184447 4.223631 4.510016 3.287364 7.277150 2.944503 1.107405 6.827427 4.991730 5.403762 3.513247 7.232366 7.175349 8.335763 4.011384 2.507778 3.052170 1.775398 0.000000 7.172320 4.879017 6.372528 3.480616 2.176316 4.631917 4.052196 2.641925 7.018026 4.074083 1.103488 6.691870 5.608056 4.723892 2.368367 6.704146 7.012840 8.096414 5.157653 4.019476 4.005005 1.786301 1.786353 0.000000 0.990295 3.283057 2.024442 5.132696 6.000173 3.722044 4.505607 5.717892 2.587184 5.997173 7.489673 2.441736 3.262214 4.732212 6.657322 3.624040 2.889572 2.461554 5.569275 6.663636 6.768395 7.913356 7.837494 8.111688 0.000000 2.0881882 0.6691441 0.5480857 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4261 LenP2D= 14844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.781788100779 -463.868754612860 -0.086966512081 -464.041704884907 -0.172950272047 -464.048877569598 -0.007172684691 -464.052080943168 -0.003203373570 -464.052268643139 -0.000187699971 -464.052282419699 -0.000013776560 -464.052271789048 0.000010630651 -464.052272037473 -0.000000248424 -464.052272042663 -0.000000005190 -464.052272098701 -0.000000056038 -464.052272102933 -0.000000004232 -464.052272103151 -0.000000000217 -464.052272103163 -0.000000000013 -464.052272103160 0.000000000003 -464.052272103 15 4.623982413155e+02 -2.284183182501e+03 7.557762497520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75959916e-01 -6.92848043e-02 5.68889183e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009429303 0.014302530 -0.028688791 0.010745091 -0.002300569 -0.003276338 0.008596008 -0.004468708 0.018186251 0.006297148 0.017471657 -0.000262126 -0.014010249 -0.014218484 0.000358080 0.000777269 0.001398389 -0.000128691 0.001401756 -0.008541693 0.000674295 0.004068875 -0.007196606 0.000760392 0.002523103 -0.000766876 0.005000119 -0.000714865 0.006514972 -0.000204148 -0.006334549 -0.003251536 -0.000024433 -0.001418579 -0.012186629 0.005907624 0.002916324 0.004424444 -0.000858277 0.005845876 -0.004551354 -0.000506248 -0.005250453 -0.004197465 0.000025075 -0.001406766 -0.001716728 0.005925086 -0.004738799 0.004835519 -0.001345433 0.008438408 -0.001906445 0.001866218 0.003822735 0.003346860 -0.000185281 -0.007967105 0.002106766 -0.003602118 -0.008107731 0.002181375 0.003603550 -0.006176142 0.005733876 0.003491981 -0.006114211 0.005568469 -0.003599434 -0.000752325 -0.005109032 0.000085836 0.016988483 0.002527270 -0.003203189 0.028688791 0.007170304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.063224837992 -464.063239457415 -0.000014619422 -464.063239194255 0.000000263160 -464.063239606445 -0.000000412190 -464.063239610347 -0.000000003902 -464.063239611252 -0.000000000905 -464.063239611376 -0.000000000124 -464.063239611386 -0.000000000010 -464.063239611 8 4.616088471749e+02 -2.265037252273e+03 7.467346817688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O 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 -18.755606 -9.953907 -9.902203 -9.901827 -9.900168 -9.893109 -9.892430 -9.890185 -9.886019 -9.884876 -9.883761 -0.923638 -0.771492 -0.713033 -0.681018 -0.666887 -0.621787 -0.602237 -0.557343 -0.528677 -0.493385 -0.449968 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22.614061 22.630877 22.641143 22.654380 22.702581 22.733561 22.816843 41.508651 29.118628 15.960304 15.955925 15.955180 15.954593 15.954678 15.954929 15.956400 15.956020 15.953568 15.955978 2.516323 1.489027 1.543011 1.526214 1.475370 1.491107 1.434168 1.581738 1.393598 1.469008 1.426485 1.145192 1.340984 1.219110 1.280940 0.916441 1.186047 1.223545 0.990240 1.186284 1.161548 1.218587 1.262368 1.099499 1.633946 1.430672 1.888752 2.130566 1.154404 1.313046 1.429579 1.413680 1.459791 1.182142 1.549592 1.097091 1.460130 1.054301 1.234183 1.429540 1.061760 1.079767 0.982384 1.163230 1.028592 0.975542 1.123132 1.284896 1.227867 0.851200 1.372611 1.259683 1.535001 1.194815 1.153987 1.291731 1.241104 1.694728 1.439036 1.225485 1.678468 1.777701 1.670801 1.266670 1.646291 2.460543 1.634348 1.927379 2.436619 1.909628 2.070759 1.786613 1.855865 1.946997 2.409912 1.756091 1.675590 2.279440 1.637519 1.608854 1.701330 2.574871 2.268033 3.494275 2.342200 2.445092 2.266306 2.231866 2.525334 2.471140 2.515940 3.153623 3.184458 3.003331 3.030018 2.964014 2.943074 2.590141 2.813132 2.810580 2.942682 2.662554 2.781990 2.756257 2.606448 2.807067 2.555448 2.759256 2.637838 2.826240 2.522660 3.002979 2.734567 2.685749 2.932173 4.770599 57.411310 57.417328 57.408142 57.402229 57.388038 57.389703 57.400037 57.390059 57.396719 57.384761 105.850133 4.616088471749D+02 PT1474.400S Thu May 4 22:52:51 2017 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.434248 0.615145 -0.272208 0.337273 0.339551 -0.579172 -0.510551 -0.435566 -0.729981 -0.823139 -0.814854 0.201308 0.251811 0.236836 0.237560 0.232593 0.238721 0.204917 0.233572 0.226631 0.223454 0.224174 0.226163 0.230463 0.339549 0.00000 -9.89311 -9.89243 -9.89019 -9.88602 -9.88488 -9.88376 -0.92364 -0.77149 -0.71303 -0.68102 -0.66689 -0.62179 -0.60224 -0.55734 -0.52868 -0.49339 -0.44997 -0.43281 -0.40220 -0.39697 -0.38329 -0.37642 -0.37170 -0.35283 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-0.01669 0.01493 0.01621 -0.01461 0.00745 -0.00526 -0.01244 -0.01145 -0.03380 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85946 0.94441 0.92567 1.04280 1.12954 1.26082 0.28418 0.39843 0.49334 1.17439 0.81397 0.75662 0.39329 0.89149 0.91859 0.78007 -0.18094 -0.21555 0.19058 1.17445 0.81404 0.74072 0.61350 0.89838 0.79973 0.84332 0.14494 0.08380 0.08633 1.17441 0.81391 0.75394 0.41269 0.91576 0.89106 0.76823 -0.11409 -0.15866 0.19848 1.17441 0.81396 0.75425 0.41504 0.89289 0.90950 0.77388 -0.09463 -0.15464 0.19280 1.17437 0.81393 0.74918 0.57725 0.91748 0.93269 0.76922 0.11584 0.27939 0.24604 1.17437 0.81406 0.74823 0.55294 0.92080 0.91818 0.78090 0.13556 0.14171 0.25853 1.17440 0.81404 0.75220 0.53474 0.91849 0.92026 0.77259 0.11684 0.15792 0.25740 1.17427 0.81432 0.72888 0.67973 0.90470 0.93184 0.86895 0.20117 0.26663 0.13543 1.17420 0.81430 0.72279 0.73504 0.92149 0.89071 0.91724 0.22794 0.19194 0.22456 1.17420 0.81430 0.72277 0.73187 0.87807 0.93141 0.91936 0.15948 0.24868 0.23027 0.51681 0.28361 0.51261 0.20759 0.51654 0.25625 0.51752 0.25591 0.50888 0.25996 0.50733 0.25211 0.51071 0.28651 0.51198 0.25359 0.50807 0.26854 0.50840 0.27066 0.50825 0.26817 0.50819 0.26740 0.51204 0.26178 0.49025 0.16836 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.471018 0.477487 -0.199221 0.344270 0.322548 -0.575381 -0.445286 -0.418885 -0.705901 -0.820200 -0.810394 0.199583 0.279792 0.227215 0.226565 0.231156 0.240562 0.202781 0.234425 0.223390 0.220946 0.223584 0.224407 0.226187 0.341388 0.00000 3.26060305e-01 -2.07340640e-01 4.23944665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8288 -0.5270 1.0776 1.4580 -51.5056 -63.7120 -71.4008 -1.5391 1.5505 -0.3000 10.7005 -1.5059 -9.1946 -1.5391 1.5505 -0.3000 45.2238 -23.0446 -6.2498 -1.0591 -1.1364 -4.4145 -2.8198 -5.4658 -0.2181 2.0518 -1759.6898 -590.1248 -237.5957 57.2099 -64.2434 19.4822 54.0526 -27.1821 69.0912 -422.8047 -378.3968 -144.7468 15.8226 -15.8318 -3.9034 0 -464.0632396 8.427E-9 7.501E-6 7.9555701,-1.1195896,-6.8359806,-1.1442982,1.15275,-0.2230525 C01 [X(C10H14O1)] 0.3260603 -0.2073406 0.4239447 @ 0.000000171 -0.000002580 0.000017971 -0.000003261 0.000009768 -0.000013498 -0.000006233 0.000008551 -0.000040859 -0.000002098 -0.000008547 0.000003908 0.000002032 0.000001402 0.000000604 0.000000869 0.000005570 0.000004752 0.000008920 -0.000000621 0.000002983 -0.000001893 -0.000002308 0.000001508 0.000004419 -0.000003665 0.000032136 -0.000003399 0.000000868 0.000002531 -0.000002857 -0.000000479 0.000002095 0.000002812 0.000005219 0.000007022 0.000001093 -0.000002096 -0.000003484 0.000003088 -0.000000369 -0.000005115 0.000003361 -0.000002475 -0.000000331 -0.000000163 0.000000285 -0.000003486 -0.000003828 0.000001908 -0.000008262 0.000003274 0.000004762 -0.000004317 -0.000001692 -0.000000262 0.000002461 -0.000002093 -0.000001057 0.000001658 -0.000002275 -0.000003183 0.000003156 0.000000736 -0.000004237 0.000001828 0.000001270 -0.000002502 0.000000959 0.000001653 -0.000004656 0.000000823 -0.000003905 0.000000703 -0.000007043 136.1064 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000036644 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18825.inp" -scrdir="/scratch/" chk=000036644-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036644 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000103 0.000032 0.043568 0.014906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.6304655902 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421834 0.000000 1.476926 1.524186 0.000000 4.168826 2.470926 3.870929 0.000000 5.048969 2.859297 4.382680 1.428566 0.000000 2.767240 1.413962 2.562214 1.415847 2.455691 0.000000 3.721386 1.414268 2.543200 2.838190 2.466734 2.434110 0.000000 4.845703 2.448458 3.842183 2.447240 1.416624 2.802824 1.411687 0.000000 2.484547 2.545351 1.547245 4.683313 5.131989 3.467840 3.291295 4.537751 0.000000 5.069036 3.854780 5.102444 1.519021 2.560554 2.542568 4.357041 3.847823 5.864220 0.000000 6.527626 4.377879 5.901123 2.564596 1.518661 3.855593 3.854360 2.547762 6.597832 2.981963 0.000000 2.122715 2.156686 1.112581 4.576578 4.866584 3.381139 2.705607 4.085393 2.176747 5.892081 6.356480 0.000000 2.376066 2.159216 2.746839 2.180781 3.450805 1.094501 3.417993 3.897071 3.592574 2.749344 4.741940 3.675065 0.000000 4.109401 2.183059 2.750272 3.935868 3.454897 3.434204 1.097795 2.176142 3.313137 5.454716 4.723372 2.533971 4.328875 0.000000 5.824895 3.439218 4.715045 3.440219 2.172291 3.899813 2.173331 1.097007 5.312205 4.729270 2.740319 4.795380 4.993996 2.497152 0.000000 3.445509 2.797207 2.198028 4.897614 5.048730 3.888994 3.052064 4.242946 1.104645 6.197108 6.440903 2.536920 4.270626 2.840431 4.838346 0.000000 2.728397 2.808975 2.186272 4.458135 5.081090 3.309706 3.711218 4.750032 1.104311 5.446751 6.482330 3.095142 3.271008 3.983907 5.603202 1.789366 0.000000 2.776194 3.509737 2.204027 5.710943 6.205408 4.423942 4.260787 5.571240 1.107999 6.842702 7.685161 2.516282 4.391662 4.126102 6.308436 1.788515 1.798168 0.000000 4.713842 4.046027 5.042462 2.175617 3.477215 2.633062 4.855312 4.622775 5.780299 1.102979 4.073793 5.914846 2.375200 5.933706 5.595976 6.290887 5.268767 6.660194 0.000000 5.712870 4.508212 5.793367 2.184622 2.890114 3.279387 4.874930 4.216509 6.724102 1.107648 2.956190 6.459612 3.513364 5.949217 4.981597 7.047460 6.408673 7.688739 1.785737 0.000000 5.873038 4.520321 5.791294 2.185440 2.883751 3.289689 4.885303 4.218872 6.332904 1.107517 2.938482 6.635636 3.536784 5.964849 4.984095 6.563717 5.797491 7.347402 1.786933 1.775644 0.000000 6.973351 4.900334 6.391265 2.893569 2.184671 4.225752 4.514239 3.290248 6.904340 2.953326 1.107433 6.981593 5.001298 5.412478 3.519344 6.749487 6.623114 8.007778 4.015142 3.085910 2.499034 0.000000 6.851380 4.898169 6.405271 2.890764 2.184447 4.223631 4.510017 3.287365 7.277150 2.944503 1.107405 6.827427 4.991730 5.403762 3.513247 7.232367 7.175348 8.335764 4.011385 2.507778 3.052169 1.775397 0.000000 7.172319 4.879017 6.372528 3.480616 2.176315 4.631917 4.052195 2.641925 7.018025 4.074083 1.103488 6.691870 5.608055 4.723892 2.368367 6.704146 7.012839 8.096414 5.157654 4.019476 4.005004 1.786301 1.786354 0.000000 0.990296 3.283056 2.024441 5.132697 6.000174 3.722044 4.505608 5.717892 2.587184 5.997174 7.489673 2.441737 3.262215 4.732212 6.657323 3.624041 2.889572 2.461554 5.569275 6.663636 6.768396 7.913357 7.837495 8.111688 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2s4;s2;s5s7;s3;s4;s5;s3;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0881882 0.6691441 0.5480856 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= 4465 NPrTT= 22428 LenC2= 4261 LenP2D= 14844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.813499421958 -463.891094945946 -0.077595523987 -464.050903813044 -0.159808867098 -464.058942559434 -0.008038746390 -464.062939621098 -0.003997061665 -464.063201618901 -0.000261997803 -464.063216077990 -0.000014459089 -464.063217182310 -0.000001104320 -464.063274860622 -0.000057678312 -464.063274999318 -0.000000138696 -464.063275030773 -0.000000031455 -464.063275169150 -0.000000138376 -464.063275171488 -0.000000002338 -464.063275171561 -0.000000000073 -464.063275171588 -0.000000000027 -464.063275171593 -0.000000000005 -464.063275172 16 4.616086479045e+02 -2.265036965672e+03 7.467345770054e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.27D+02 8.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 5.97D+01 1.28D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.31D-01 5.04D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.25D-05 5.79D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.72D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 7.72D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.131 -2.409 114.891 -2.046 3.314 67.551 243.524 -3.541 222.011 -9.400 9.554 105.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.800S Thu May 4 22:56:24 2017 -18.75560 -9.95391 -9.90221 -9.90183 -9.90017 -9.89311 -9.89243 -9.89019 -9.88602 -9.88488 -9.88376 -0.92363 -0.77150 -0.71304 -0.68102 -0.66689 -0.62179 -0.60224 -0.55734 -0.52868 -0.49339 -0.44997 -0.43282 -0.40220 -0.39697 -0.38329 -0.37642 -0.37170 -0.35283 -0.34605 -0.33912 -0.33364 -0.32787 -0.32689 -0.29241 -0.29059 -0.28210 -0.26946 -0.21875 -0.20791 -0.19614 -0.02457 -0.02116 0.04617 0.08837 0.09812 0.10420 0.11144 0.11511 0.12210 0.13675 0.14247 0.14800 0.15243 0.15616 0.16413 0.17289 0.17758 0.18532 0.19870 0.20701 0.21069 0.22209 0.23665 0.24407 0.25000 0.26396 0.27263 0.28902 0.29360 0.29871 0.32235 0.32975 0.35050 0.35578 0.37467 0.37734 0.38731 0.38970 0.39503 0.40615 0.41887 0.42733 0.43823 0.44469 0.45528 0.47457 0.48150 0.50478 0.52131 0.54244 0.55473 0.58438 0.62655 0.64867 0.65262 0.66940 0.73949 0.75847 0.78100 0.78468 0.83516 0.87162 0.89996 0.90540 0.96565 0.96932 0.98439 1.00748 1.01183 1.02931 1.05655 1.07975 1.09555 1.09986 1.10811 1.12671 1.15584 1.18009 1.18737 1.21214 1.22414 1.31217 1.35581 1.37393 1.46772 1.69693 22.32554 22.53515 22.57309 22.61406 22.63087 22.64114 22.65437 22.70258 22.73356 22.81684 41.50866 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.471033 0.477244 -0.199181 0.344213 0.322419 -0.575265 -0.445125 -0.418795 -0.705938 -0.820194 -0.810379 0.199615 0.279727 0.227204 0.226571 0.231177 0.240581 0.202789 0.234413 0.223397 0.220954 0.223594 0.224429 0.226197 0.341385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.129648 0.477244 0.000435 0.344213 0.322419 -0.295538 -0.217920 -0.192224 -0.031391 -0.141429 -0.136159 0.00000 3.38658678e-01 -3.19429050e-01 3.35211341e-01 1.48130867e+02 -2.40897103e+00 1.14890638e+02 -2.04553827e+00 3.31415774e+00 6.75507458e+01 0.0006 0.0007 0.0011 5.3820 9.0788 17.3570 31.6983 93.9684 113.1003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5445 93.9485 113.0424 158.1814 172.0971 182.8691 240.9461 263.4653 273.3820 292.4309 325.1457 372.2998 420.8367 450.1594 462.2479 524.3288 560.6408 601.6505 696.6140 730.4425 741.1865 824.3149 855.4657 919.0967 922.1965 947.2819 985.8047 993.6403 1018.8531 1030.8352 1053.9850 1059.3601 1079.0296 1121.8285 1152.9937 1193.0472 1219.3523 1254.1592 1280.3106 1298.1093 1371.7115 1383.3191 1388.7089 1392.0066 1404.2571 1410.9520 1462.6526 1464.5305 1468.7086 1470.4757 1475.2562 1478.4177 1502.9661 1587.6839 1627.6446 2938.5056 2966.0472 2967.4680 2972.7879 3036.0597 3040.2142 3066.9850 3080.4046 3084.8798 3093.6003 3104.8359 3130.8810 3153.1211 3566.8203 3.5032 3.1727 1.0623 1.0840 3.4724 2.6299 2.3425 1.2031 1.1468 2.4527 3.3432 3.5846 2.9429 2.8691 3.0244 4.8186 3.9725 3.1013 3.7162 2.7794 3.9788 1.3476 2.7265 1.5504 2.1969 1.3482 1.6191 1.5236 1.8245 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