Gaussian 09 GINC-KIMIK2031 CBGUSER 000247183 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32452.inp" -scrdir="/scratch/" chk=000247183.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 000247183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 7 9 8 10 4 5 7 11 6 8 12 6 13 14 15 16 9 17 10 18 19 20 21 22 1.4653 1.4617 1.4653 1.4617 1.5613 1.5521 1.5055 1.109 1.5521 1.5055 1.109 1.5442 1.0958 1.0958 1.0958 1.0958 1.5055 1.0953 1.5055 1.0953 1.0873 1.0867 1.0873 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 1 1 3 3 9 2 2 4 4 10 1 1 7 7 19 2 2 8 8 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 5 7 11 7 11 11 6 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 17 9 17 17 4 18 10 18 18 19 20 19 20 20 21 22 21 22 22 89.6689 114.131 113.6743 115.4677 112.5607 110.1251 89.6685 114.1351 113.6747 115.4753 112.5621 110.1147 90.2995 114.0652 115.0338 114.898 114.7628 107.3615 90.3003 114.0653 115.0355 114.8969 114.7611 107.3618 115.1121 113.0682 120.3314 116.282 119.3104 115.1086 113.0674 120.325 116.2871 119.3127 114.3065 114.1948 120.7477 120.9971 114.4703 114.3065 114.1951 120.749 120.9943 114.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 3 3 17 17 4 4 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 8 12 6 8 12 6 8 12 6 13 14 6 13 14 6 13 14 1 9 17 1 9 17 1 9 17 5 15 16 5 15 16 5 15 16 2 10 18 2 10 18 2 10 18 4 15 16 4 15 16 4 15 16 19 20 19 20 21 22 21 22 1.8881 119.8406 -112.7202 119.8313 -122.2162 5.223 -112.7187 5.2337 132.673 -1.8978 -119.5058 115.7955 -118.6466 123.7453 -0.9534 113.7233 -3.8848 -128.5834 150.0462 82.7615 -74.3861 -108.0454 -175.3301 27.5223 20.7927 -46.492 156.3603 -1.8978 -119.505 115.7944 -118.6528 123.7399 -0.9606 113.7239 -3.8834 -128.5839 149.7945 82.5135 -74.6373 -108.291 -175.572 27.2772 20.546 -46.735 156.1143 1.909 118.7807 -116.0246 118.7806 -124.3477 0.8469 -116.0227 0.849 126.0436 -155.5103 1.3677 0.9532 157.8312 -155.5121 1.3643 0.9551 157.8316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3446 LenP2D= 12411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.97D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00144 0.00692 0.01938 0.02214 0.02319 0.02341 0.02864 0.03043 0.03049 0.03332 0.04184 0.04201 0.04469 0.04739 0.04776 0.05115 0.05367 0.05727 0.06243 0.06577 0.07821 0.08158 0.08465 0.11354 0.13507 0.13882 0.14473 0.15634 0.15658 0.16000 0.16000 0.16035 0.19150 0.19530 0.19610 0.24611 0.25150 0.25327 0.26481 0.28892 0.29007 0.29636 0.31808 0.32371 0.32526 0.32705 0.32804 0.33420 0.34151 0.34154 0.34186 0.34207 0.34573 0.34893 0.35131 0.35172 0.35194 0.36174 0.36726 RFO step: Lambda=-2.94170886D-09. 1 2 0.00024410 0.00000004 0.00000012 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.87158 2.85053 2.87159 2.85053 2.99128 2.96664 2.84632 2.09128 2.96665 2.84632 2.09128 2.96197 2.08064 2.08840 2.08064 2.08840 2.83429 2.07935 2.83429 2.07935 2.07347 2.07553 2.07347 2.07553 1.54280 2.04578 1.93487 2.07725 1.93349 1.90549 1.54280 2.04581 1.93487 2.07725 1.93348 1.90547 1.55245 2.03829 1.94678 2.05428 1.95591 1.89752 1.55245 2.03830 1.94678 2.05428 1.95590 1.89752 2.03291 1.96182 2.12845 2.01983 2.05201 2.03289 1.96182 2.12844 2.01984 2.05202 2.00605 2.00187 2.09055 2.07675 2.01946 2.00605 2.00187 2.09055 2.07675 2.01946 0.30117 2.43207 -1.64772 2.43207 -1.72021 0.48318 -1.64773 0.48318 2.68657 -0.30159 -2.40939 1.67713 -2.40483 1.77055 -0.42612 1.64863 -0.45917 -2.65584 2.85185 1.63742 -1.06726 -1.60861 -2.82304 0.75546 0.63408 -0.58035 2.99815 -0.30159 -2.40939 1.67712 -2.40486 1.77052 -0.42616 1.64863 -0.45918 -2.65585 2.85184 1.63742 -1.06728 -1.60861 -2.82303 0.75545 0.63406 -0.58036 2.99812 0.30410 2.39786 -1.66606 2.39786 -1.79157 0.42769 -1.66606 0.42770 2.64696 -2.65488 0.00973 0.04218 2.70679 -2.65490 0.00972 0.04219 2.70680 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 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00018 -0.00023 -0.00024 -0.00023 -0.00027 -0.00028 -0.00024 -0.00028 -0.00029 0.00018 0.00019 0.00023 0.00025 0.00026 0.00030 0.00022 0.00022 0.00027 0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 0.00006 0.00007 0.00006 0.00018 0.00019 0.00023 0.00025 0.00026 0.00030 0.00022 0.00022 0.00027 0.00006 0.00006 0.00005 0.00002 0.00003 0.00002 0.00007 0.00007 0.00006 -0.00018 -0.00018 -0.00022 -0.00018 -0.00017 -0.00022 -0.00022 -0.00022 -0.00026 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00007 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00007 -0.00005 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00005 0.00005 0.00005 0.00008 0.00005 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00005 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00007 0.00002 -0.00004 0.00005 0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00001 0.00005 -0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00018 -0.00024 -0.00025 -0.00024 -0.00029 -0.00030 -0.00024 -0.00030 -0.00031 0.00018 0.00017 0.00022 0.00026 0.00026 0.00031 0.00021 0.00021 0.00025 -0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 0.00000 0.00000 0.00001 0.00018 0.00018 0.00022 0.00027 0.00026 0.00031 0.00021 0.00021 0.00026 0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00004 0.00006 -0.00017 -0.00017 -0.00018 -0.00016 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00004 2.87160 2.85048 2.87160 2.85048 2.99136 2.96665 2.84631 2.09128 2.96665 2.84631 2.09128 2.96194 2.08064 2.08841 2.08064 2.08841 2.83430 2.07935 2.83430 2.07935 2.07347 2.07553 2.07347 2.07553 1.54281 2.04571 1.93489 2.07722 1.93354 1.90551 1.54281 2.04574 1.93489 2.07721 1.93353 1.90550 1.55250 2.03828 1.94676 2.05426 1.95593 1.89751 1.55250 2.03828 1.94676 2.05426 1.95593 1.89751 2.03294 1.96181 2.12850 2.01983 2.05197 2.03293 1.96180 2.12850 2.01983 2.05197 2.00605 2.00190 2.09053 2.07676 2.01944 2.00604 2.00190 2.09053 2.07676 2.01944 0.30098 2.43183 -1.64797 2.43183 -1.72050 0.48288 -1.64797 0.48288 2.68626 -0.30141 -2.40922 1.67735 -2.40457 1.77081 -0.42581 1.64884 -0.45896 -2.65558 2.85184 1.63741 -1.06725 -1.60868 -2.82311 0.75541 0.63408 -0.58035 2.99817 -0.30141 -2.40922 1.67734 -2.40459 1.77078 -0.42584 1.64884 -0.45897 -2.65559 2.85188 1.63746 -1.06723 -1.60863 -2.82306 0.75544 0.63410 -0.58032 2.99818 0.30393 2.39769 -1.66624 2.39769 -1.79173 0.42753 -1.66624 0.42753 2.64678 -2.65486 0.00970 0.04220 2.70676 -2.65488 0.00969 0.04220 2.70677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000785 0.000244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.776774e-09 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 7 9 8 10 4 5 7 11 6 8 12 6 13 14 15 16 9 17 10 18 19 20 21 22 1.5196 1.5084 1.5196 1.5084 1.5829 1.5699 1.5062 1.1067 1.5699 1.5062 1.1067 1.5674 1.101 1.1051 1.101 1.1051 1.4998 1.1003 1.4998 1.1003 1.0972 1.0983 1.0972 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 1 1 3 3 9 2 2 4 4 10 1 1 7 7 19 2 2 8 8 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 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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 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 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 3 3 17 17 4 4 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 6 8 12 6 8 12 6 8 12 6 13 14 6 13 14 6 13 14 1 9 17 1 9 17 1 9 17 5 15 16 5 15 16 5 15 16 2 10 18 2 10 18 2 10 18 4 15 16 4 15 16 4 15 16 19 20 19 20 21 22 21 17.2556 139.3476 -94.4074 139.3473 -98.5607 27.6843 -94.4079 27.6841 153.9291 -17.2797 -138.0479 96.0922 -137.7868 101.445 -24.4148 94.4597 -26.3085 -152.1684 163.3992 93.8175 -61.1493 -92.1668 -161.7484 43.2847 36.33 -33.2516 171.7815 -17.2797 -138.0481 96.0918 -137.7884 101.4432 -24.4169 94.4595 -26.3089 -152.169 163.3983 93.8172 -61.1509 -92.1666 -161.7477 43.2842 36.3288 -33.2523 171.7796 17.4237 137.3873 -95.4582 137.387 -102.6495 24.5051 -95.4583 24.5053 151.6598 -152.1135 0.5576 2.4168 155.0879 -152.1144 0.5568 2.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.732842 0.000000 2.507192 3.835040 0.000000 3.836102 2.507158 1.561338 0.000000 3.561821 4.596299 1.552112 2.195180 0.000000 4.595468 3.564012 2.195169 1.552107 1.544234 0.000000 1.465303 4.675463 1.505487 2.574143 2.585557 3.334324 0.000000 4.677851 1.465313 2.574207 1.505494 3.334464 2.585666 3.685835 0.000000 1.461715 4.872801 2.611967 3.418495 3.985674 4.562987 1.505538 4.118451 0.000000 4.873317 1.461711 3.416150 2.611892 4.561485 3.985857 4.116251 1.505541 3.986890 0.000000 2.560503 4.022403 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2.207944 5.730696 3.573245 4.364128 4.899799 5.598346 2.255692 4.783934 1.097232 4.533536 3.827519 4.247644 5.518787 4.958619 6.329487 6.252277 2.554531 5.382517 0.000000 2.205954 4.941614 2.846976 3.689606 4.367356 4.896674 2.247789 3.750627 1.098323 3.698743 2.588500 4.028405 4.834182 4.837362 5.829818 5.255901 3.167494 4.033778 1.858948 0.000000 5.730739 2.207941 4.364156 3.573244 5.598360 4.899798 4.783946 2.255692 4.533564 1.097231 4.247689 3.827507 6.329507 6.252285 5.518772 4.958629 5.382490 2.554536 4.962482 3.919762 0.000000 4.941584 2.205952 3.689602 2.846967 4.896662 4.367347 3.750591 2.247788 3.698709 1.098323 4.028407 2.588486 5.829808 5.255884 4.834171 4.837364 4.033705 3.167496 3.919698 3.536896 1.858948 0.000000 1.8732917 0.9206442 0.6542057 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= 122 122 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3435 LenP2D= 12331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.610550940714 -461.651108620448 -0.040557679734 -461.744111349559 -0.093002729111 -461.748666494160 -0.004555144601 -461.756347226560 -0.007680732400 -461.756521790103 -0.000174563543 -461.756525671972 -0.000003881869 -461.756526785679 -0.000001113707 -461.756706857746 -0.000180072067 -461.756707024023 -0.000000166277 -461.756707023748 0.000000000275 -461.756707029212 -0.000000005463 -461.756707029430 -0.000000000218 -461.756707029438 -0.000000000008 -461.756707029445 -0.000000000007 -461.756707029 15 4.601212801998e+02 -2.149593881417e+03 6.917949264950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104012. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21096324e-04 -4.83031897e-02 1.32173205e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033064799 -0.004112325 0.021923579 -0.033046764 -0.003970635 -0.021987681 0.005307714 0.002831174 0.000758354 -0.005296712 0.002822631 -0.000778695 0.005876449 -0.008690176 0.006694180 -0.005863552 -0.008691319 -0.006698540 -0.012586456 0.001221218 0.000693984 0.012554700 0.001188216 -0.000666621 -0.004076063 0.005898011 -0.008868654 0.004069563 0.005863543 0.008880460 0.001252597 0.001964603 -0.004193228 -0.001242257 0.001961893 0.004203256 0.000101570 -0.002697356 0.004089525 0.004190619 -0.000999177 -0.003412791 -0.000102154 -0.002702635 -0.004087737 -0.004193918 -0.000997156 0.003415497 -0.001178472 0.000121903 -0.004638203 0.001167305 0.000112808 0.004645240 0.001184962 0.002271262 -0.007631851 -0.008501853 0.002180795 0.003093767 -0.001196839 0.002256636 0.007635919 0.008514764 0.002166085 -0.003069760 0.033064799 0.008392113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.767157953044 -461.767175973344 -0.000018020300 -461.767175591996 0.000000381348 -461.767176156390 -0.000000564393 -461.767176162951 -0.000000006561 -461.767176167823 -0.000000004873 -461.767176167853 -0.000000000030 -461.767176167856 -0.000000000003 -461.767176168 8 4.595942468296e+02 -2.130561984907e+03 6.826119520873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31102439. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.773305 -18.773303 -9.958525 -9.958521 -9.952318 -9.952316 -9.917980 -9.917927 -9.901147 -9.901084 -0.960312 -0.959922 -0.783977 -0.651842 -0.646951 -0.601966 -0.596387 -0.549613 -0.538438 -0.511545 -0.465384 -0.444636 -0.431599 -0.424626 -0.390689 -0.379722 -0.363448 -0.346452 -0.338943 -0.330895 -0.327465 -0.302818 -0.292917 -0.280104 -0.261270 -0.261143 -0.215827 -0.211996 0.014943 0.018747 0.036170 0.040512 0.066730 0.080672 0.088359 0.101173 0.103302 0.117548 0.121311 0.128919 0.141179 0.151203 0.166242 0.173136 0.182994 0.185958 0.213336 0.216910 0.230508 0.239117 0.253687 0.267756 0.273801 0.283078 0.298325 0.310250 0.313975 0.326116 0.341802 0.345629 0.371481 0.372468 0.373065 0.384496 0.388945 0.413291 0.415160 0.423545 0.435706 0.455180 0.465686 0.518511 0.526782 0.542260 0.568837 0.626883 0.646185 0.696894 0.765929 0.794153 0.824315 0.829990 0.854644 0.867580 0.889778 0.890995 0.959210 0.967732 0.979206 1.031036 1.054660 1.106641 1.114414 1.122944 1.134695 1.143303 1.181039 1.211303 1.279990 1.327097 1.346792 1.540600 1.590553 1.654682 22.384350 22.432627 22.538859 22.574226 22.576101 22.609557 22.666191 22.704393 41.471566 41.501819 29.118353 29.118769 15.956990 15.957441 15.957368 15.957613 15.958131 15.956332 15.958786 15.956981 2.304281 2.313240 1.370464 1.767836 1.691399 1.728412 1.687993 1.425472 1.478793 1.119546 1.049681 1.200824 1.382256 1.506415 1.117056 1.145721 1.412083 1.597023 1.246779 1.428536 1.570224 1.666928 1.282438 1.382166 1.807823 1.650414 2.277773 2.288781 1.890422 2.169616 1.902372 2.069992 1.075088 1.133130 1.333465 1.136199 1.140845 1.397264 1.347938 1.301114 1.161048 1.303080 1.423078 1.320653 1.455853 1.415353 1.226917 1.221458 1.100650 1.511371 1.171577 1.059424 1.865132 1.603333 1.880886 1.398538 1.884844 1.665856 1.458841 1.353312 1.904470 2.215297 1.905863 1.807297 2.018677 1.791800 1.929045 2.146431 2.329750 2.436176 1.615712 1.851555 2.729196 2.069859 1.673870 1.877212 2.233189 2.295940 2.421842 2.691395 2.578992 2.732925 2.936542 2.666383 2.886493 2.835022 3.037402 3.053556 2.921703 3.082447 2.714426 2.630409 2.554752 2.629547 2.685591 2.691227 2.563040 2.628135 2.762025 2.908296 2.895418 3.039418 5.084057 5.109353 57.421734 57.412582 57.403732 57.392228 57.403217 57.386688 57.391518 57.365043 105.849988 105.846321 4.595942468296D+02 PT1065.700S 2018-01-28T18:52:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C H H H H H H H H H H H H -0.280344 -0.280329 -0.142846 -0.142758 -0.512591 -0.512664 -0.091943 -0.092054 -0.383331 -0.383273 0.263608 0.263732 0.234421 0.236384 0.234415 0.236329 0.238406 0.238417 0.222613 0.215594 0.222596 0.215619 0.00000 -9.95232 -9.91798 -9.91793 -9.90115 -9.90108 -0.96031 -0.95992 -0.78398 -0.65184 -0.64695 -0.60197 -0.59639 -0.54961 -0.53844 -0.51154 -0.46538 -0.44464 -0.43160 -0.42463 -0.39069 -0.37972 -0.36345 -0.34645 -0.33894 -0.33090 -0.32746 -0.30282 -0.29292 -0.28010 -0.26127 -0.26114 -0.21583 -0.21200 0.01494 0.01875 0.03617 0.04051 0.06673 0.08067 0.08836 0.10117 0.10330 0.11755 0.12131 0.12892 0.14118 0.15120 0.16624 0.17314 0.18299 0.18596 0.21334 0.21691 0.23051 0.23912 0.25369 0.26776 0.27380 0.28308 0.29832 0.31025 0.31398 0.32612 0.34180 0.34563 0.37148 0.37247 0.37307 0.38450 0.38894 0.41329 0.41516 0.42355 0.43571 0.45518 0.46569 0.51851 0.52678 0.54226 0.56884 0.62688 0.64618 0.69689 0.76593 0.79415 0.82432 0.82999 0.85464 0.86758 0.88978 0.89100 0.95921 0.96773 0.97921 1.03104 1.05466 1.10664 1.11441 1.12294 1.13469 1.14330 1.18104 1.21130 1.27999 1.32710 1.34679 1.54060 1.59055 1.65468 22.38435 22.43263 22.53886 22.57423 22.57610 22.60956 22.66619 22.70439 41.47157 41.50182 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 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0.57442 0.13527 -0.30731 -1.03236 0.06656 -0.15658 0.23516 -0.14341 -0.39743 -1.88705 -1.80087 -0.93518 -0.45285 -0.55678 -0.24208 0.63113 -0.22552 -0.27604 0.01235 -0.06792 -0.04501 -0.02696 -0.04117 -0.00898 -0.05146 -0.06359 -0.01522 -0.00494 -0.01576 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13276 0.85892 0.97971 0.96411 1.03344 1.00470 1.26016 0.33899 0.28287 0.44332 1.13276 0.85892 0.97971 0.96411 1.03337 1.00474 1.26019 0.33896 0.28287 0.44336 1.17435 0.81406 0.72990 0.58477 0.84283 0.86331 0.90805 0.05940 0.04490 0.12402 1.17435 0.81406 0.72989 0.58477 0.84282 0.86334 0.90803 0.05944 0.04486 0.12400 1.17432 0.81425 0.72723 0.63135 0.86181 0.85460 0.92735 0.10434 0.13083 0.25614 1.17432 0.81425 0.72723 0.63135 0.86185 0.85454 0.92738 0.10437 0.13071 0.25624 1.17446 0.81400 0.76709 0.52435 0.76556 0.89002 0.90135 0.06864 0.03350 0.15296 1.17446 0.81400 0.76709 0.52435 0.76555 0.89004 0.90134 0.06872 0.03343 0.15296 1.17440 0.81424 0.76327 0.60359 0.80623 0.85271 0.93769 0.12926 0.08651 0.19292 1.17440 0.81424 0.76327 0.60359 0.80611 0.85286 0.93766 0.12921 0.08653 0.19294 0.51376 0.23887 0.51376 0.23887 0.51645 0.24277 0.51341 0.26726 0.51645 0.24277 0.51341 0.26726 0.51705 0.24210 0.51705 0.24210 0.51365 0.26867 0.51350 0.27294 0.51365 0.26867 0.51350 0.27294 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 O O C C C C C C C C H H H H H H H H H H H H -0.298987 -0.298987 -0.145584 -0.145578 -0.482242 -0.482245 -0.091938 -0.091941 -0.360817 -0.360817 0.247374 0.247371 0.240784 0.219331 0.240785 0.219329 0.240844 0.240846 0.217679 0.213556 0.217679 0.213556 0.00000 1.09234981e-04 3.32499919e-01 1.19837130e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.8451 0.0003 0.8451 -82.8722 -52.9985 -57.0556 0.0126 -6.9610 0.0042 -18.5634 11.3103 7.2531 0.0126 -6.9610 0.0042 0.2239 8.2103 -0.0839 0.0609 -7.2816 -0.0311 0.0440 -2.1417 -0.0188 -4.3412 -1637.2492 -729.6292 -131.2816 0.3061 -74.3819 0.0838 -0.0677 -24.5201 -0.0687 -315.2928 -238.4393 -138.3687 0.0059 -10.2404 0.0378 0 -461.7671762 5.302E-9 7.382E-6 -13.8014309,8.4088999,5.3925311,0.0093518,-5.1752997,0.0031156 C01 [X(C8H12O2)] 0.0001092 0.3324999 0.0001198 @ -0.000003164 0.000011879 0.000005122 0.000003455 0.000011574 -0.000004835 0.000022011 0.000001511 0.000003023 -0.000022223 0.000001964 -0.000003194 -0.000012900 -0.000007442 0.000008998 0.000012477 -0.000007567 -0.000009013 -0.000010334 -0.000005757 0.000011129 0.000010159 -0.000005383 -0.000011788 0.000012426 -0.000014131 0.000007021 -0.000012705 -0.000013746 -0.000006673 -0.000003623 0.000000588 0.000002733 0.000003874 0.000000952 -0.000002632 -0.000003237 0.000001260 0.000002687 0.000003948 0.000002604 -0.000001387 0.000003073 0.000001452 -0.000002925 -0.000004184 0.000002629 0.000001108 0.000003732 0.000001881 0.000003796 -0.000003150 0.000002062 -0.000003473 0.000001364 0.000003335 0.000005124 -0.000003161 0.000003378 0.000001218 -0.000001202 0.000003405 -0.000004960 0.000003364 0.000003551 -0.000001079 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247183 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-670.inp" -scrdir="/scratch/" chk=000247183-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 000247183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000105 0.000028 0.012681 0.005616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.933817e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.5885920710 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094597 0.000000 2.572671 3.994461 0.000000 3.994454 2.572663 1.582915 0.000000 3.542627 4.700053 1.569881 2.197956 0.000000 4.700062 3.542615 2.197959 1.569882 1.567408 0.000000 1.519574 4.783833 1.506209 2.637232 2.650887 3.522683 0.000000 4.783856 1.519578 2.637250 1.506208 3.522690 2.650885 3.589934 0.000000 1.508437 5.199331 2.628534 3.603223 4.024291 4.752235 1.499843 4.052408 0.000000 5.199341 1.508437 3.603235 2.628528 4.752235 4.024285 4.052398 1.499843 4.079526 0.000000 2.672104 4.247041 1.106658 2.231112 2.218556 2.741911 2.142055 2.741728 2.753388 3.726815 0.000000 4.247014 2.672074 2.231111 1.106658 2.741902 2.218551 2.741698 2.142047 3.726791 2.753373 3.111568 0.000000 3.812150 5.547513 2.287941 3.141725 1.101029 2.296415 3.322073 4.282432 4.572624 5.586960 2.501705 3.815682 0.000000 3.683575 5.248596 2.227088 2.763274 1.105132 2.231485 2.765835 4.238286 4.257303 5.313376 3.101147 2.890827 1.792937 0.000000 5.547515 3.812121 3.141729 2.287945 2.296416 1.101028 4.282423 3.322062 5.586955 4.572609 3.815691 2.501703 3.005066 2.530674 0.000000 5.248615 3.683588 2.763273 2.227091 2.231480 1.105133 4.238282 2.765842 5.313381 4.257309 2.890834 3.101148 2.530665 3.113431 1.792938 0.000000 2.189617 5.114792 2.217728 2.991583 2.902259 3.765518 1.100344 4.141706 2.233392 4.526813 3.104235 2.708418 3.693875 2.589775 4.279700 4.672554 0.000000 5.114867 2.189616 2.991626 2.217733 3.765545 2.902261 4.141741 1.100343 4.526863 2.233394 2.708483 3.104230 4.279733 4.672577 3.693861 2.589781 4.859486 0.000000 2.207943 5.730696 3.573245 4.364127 4.899799 5.598346 2.255691 4.783934 1.097232 4.533535 3.827519 4.247645 5.518786 4.958619 6.329487 6.252277 2.554531 5.382517 0.000000 2.205954 4.941614 2.846976 3.689606 4.367356 4.896674 2.247790 3.750626 1.098323 3.698743 2.588500 4.028405 4.834182 4.837362 5.829818 5.255900 3.167494 4.033778 1.858947 0.000000 5.730739 2.207942 4.364155 3.573244 5.598360 4.899798 4.783947 2.255692 4.533564 1.097232 4.247689 3.827507 6.329508 6.252285 5.518771 4.958629 5.382490 2.554536 4.962482 3.919762 0.000000 4.941584 2.205953 3.689602 2.846967 4.896662 4.367347 3.750591 2.247789 3.698709 1.098323 4.028407 2.588486 5.829808 5.255884 4.834170 4.837363 4.033706 3.167495 3.919698 3.536896 1.858948 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s4;s1s7;s2s8;s3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8732916 0.9206442 0.6542057 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= 3570 NPrTT= 18012 LenC2= 3435 LenP2D= 12331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.632018827525 -461.666151495254 -0.034132667729 -461.747208448998 -0.081056953744 -461.752689179926 -0.005480730928 -461.766995697661 -0.014306517735 -461.767233111922 -0.000237414261 -461.767237556341 -0.000004444419 -461.767239061853 -0.000001505512 -461.767172113479 0.000066948374 -461.767172363585 -0.000000250106 -461.767172349338 0.000000014248 -461.767172372575 -0.000000023237 -461.767172374267 -0.000000001692 -461.767172374366 -0.000000000099 -461.767172374373 -0.000000000008 -461.767172374 15 4.595942602268e+02 -2.130561933974e+03 6.826119093019e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31102647. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31101516. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 9.36D+01 4.53D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 4.87D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 2.37D-01 7.92D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 7.54D-05 9.24D-04. 34 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 4.16D-09 9.52D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 1.77D-13 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.157 0.000 98.975 -0.813 0.000 68.890 149.296 0.000 153.429 -10.778 0.000 119.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.900S 2018-01-28T18:55:06.000+01:00 -18.77331 -18.77330 -9.95853 -9.95852 -9.95232 -9.95232 -9.91798 -9.91793 -9.90114 -9.90108 -0.96031 -0.95992 -0.78398 -0.65184 -0.64695 -0.60197 -0.59639 -0.54961 -0.53844 -0.51154 -0.46538 -0.44464 -0.43160 -0.42463 -0.39069 -0.37972 -0.36345 -0.34645 -0.33894 -0.33090 -0.32746 -0.30282 -0.29292 -0.28010 -0.26127 -0.26114 -0.21583 -0.21200 0.01494 0.01874 0.03617 0.04051 0.06673 0.08067 0.08836 0.10117 0.10330 0.11755 0.12131 0.12892 0.14118 0.15120 0.16624 0.17314 0.18299 0.18596 0.21334 0.21691 0.23051 0.23912 0.25369 0.26776 0.27380 0.28308 0.29833 0.31025 0.31397 0.32611 0.34180 0.34563 0.37148 0.37247 0.37307 0.38450 0.38894 0.41329 0.41516 0.42355 0.43571 0.45518 0.46568 0.51851 0.52678 0.54226 0.56884 0.62689 0.64619 0.69690 0.76593 0.79415 0.82432 0.82998 0.85464 0.86758 0.88978 0.89100 0.95921 0.96773 0.97921 1.03104 1.05466 1.10664 1.11442 1.12294 1.13469 1.14330 1.18104 1.21131 1.27999 1.32710 1.34679 1.54060 1.59055 1.65468 22.38435 22.43263 22.53886 22.57423 22.57610 22.60956 22.66619 22.70439 41.47156 41.50182 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 O O C C C C C C C C H H H H H H H H H H H H -0.298988 -0.298988 -0.145634 -0.145626 -0.482171 -0.482173 -0.091948 -0.091951 -0.360805 -0.360804 0.247394 0.247391 0.240764 0.219306 0.240765 0.219304 0.240849 0.240851 0.217678 0.213554 0.217678 0.213554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.298988 -0.298988 0.101759 0.101765 -0.022101 -0.022103 0.148901 0.148900 0.070427 0.070428 0.00000 1.62649310e-05 -3.32562103e-01 3.19198676e-05 9.11569012e+01 2.47504350e-05 9.89754557e+01 -8.13499107e-01 -2.91919309e-05 6.88904406e+01 -22.1368 -14.4331 -12.3428 -0.0011 -0.0005 0.0003 28.8241 60.1961 75.7682 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 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