Gaussian 09 GINC-KIMIK2072 CBGUSER 000221169 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26314.inp" -scrdir="/scratch/" chk=000221169.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 12 11 4 5 11 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 22 23 24 1.377 1.4478 1.2086 1.5078 1.5301 1.5318 1.1233 1.4101 1.3995 1.0983 1.0974 1.0954 1.3879 1.0912 1.3993 1.09 1.412 1.088 1.3989 1.0843 1.1001 1.0936 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 11 3 3 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 1 1 1 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 11 13 11 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 8 9 9 3 21 21 22 23 24 23 24 24 117.8882 113.0329 109.2707 109.5435 108.8981 107.94 108.029 119.2762 121.3768 119.3449 110.5087 111.1883 112.6761 107.3267 107.0955 107.8038 120.7858 119.7842 119.43 121.0594 120.0695 118.8706 118.7151 121.829 119.4558 118.4626 119.8812 121.6562 112.6019 125.7659 121.6322 121.709 122.3822 115.9083 110.3651 110.361 101.728 112.0258 110.9607 110.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 5 5 11 11 13 13 4 4 4 11 11 11 13 13 13 4 4 5 5 13 13 3 3 7 7 3 3 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 22 23 24 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 2 21 2 21 2 21 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 1 9 1 9 1 8 1 8 179.752 -0.2628 62.2576 -62.1064 -179.9172 131.2518 -49.2806 -107.3169 72.1507 10.8485 -169.6839 -55.214 -174.2938 64.5508 -176.8554 64.0649 -57.0906 66.0998 -52.9799 -174.1354 128.4699 -51.789 -107.6271 72.114 9.3611 -170.8978 179.5524 -0.3739 0.0738 -179.8525 -179.4886 0.7502 -0.0213 -179.7825 -0.054 179.9953 179.8725 -0.0781 -0.0486 -179.9784 179.7154 -0.2144 179.9676 -0.0183 -0.0805 179.9336 -179.9149 0.069 0.0136 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4352 LenP2D= 15179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.48D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00183 0.00288 0.01054 0.01503 0.01914 0.01980 0.02058 0.02070 0.02096 0.02101 0.02104 0.02134 0.02182 0.04009 0.04276 0.05077 0.05471 0.05554 0.05981 0.10008 0.10604 0.13304 0.13732 0.15739 0.15859 0.15900 0.16003 0.16020 0.16036 0.16049 0.16093 0.16241 0.16648 0.18044 0.21896 0.22104 0.22910 0.23907 0.24897 0.25642 0.27143 0.28680 0.30108 0.31127 0.32222 0.33571 0.33858 0.33878 0.33972 0.34310 0.34397 0.34524 0.34677 0.35031 0.35194 0.35841 0.39479 0.41118 0.41760 0.44393 0.45327 0.45685 0.48919 0.51716 0.90433 RFO step: Lambda=-4.10958623D-09. 1 2 3 0.00794782 0.00002715 0.00000000 0.00001747 0.00000008 0.00000008 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 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 2.65051 2.76833 2.36586 2.89710 2.92569 2.90196 2.08882 2.69019 2.67478 2.08675 2.08683 2.09016 2.65400 2.07243 2.67285 2.07028 2.68081 2.06762 2.67603 2.06768 2.12229 2.09294 2.09288 2.07818 2.05101 2.00038 1.86885 1.90681 1.90049 1.91164 1.87106 2.08124 2.14262 2.05812 1.92765 1.92841 1.95226 1.89299 1.88440 1.87612 2.11886 2.08386 2.08046 2.12075 2.09660 2.06569 2.09110 2.12058 2.07150 2.08555 2.08391 2.11373 2.01313 2.17816 2.09189 2.18553 2.11742 1.98015 1.94296 1.94294 1.83477 1.91275 1.91431 1.91469 3.13316 -0.01046 1.07731 -1.06248 -3.13440 2.68397 -0.51151 -1.48944 1.59827 0.53144 -2.66404 -0.94781 -3.04230 1.15151 -3.04008 1.14862 -0.94075 1.20212 -0.89236 -2.98174 1.99754 -1.13069 -2.11366 1.04129 -0.04699 3.10796 3.10481 -0.03715 0.01450 -3.12747 -3.10297 0.05712 -0.01458 -3.13768 -0.00779 3.13422 3.13417 -0.00700 0.00798 -3.13255 3.13139 -0.00914 3.14042 0.00074 -0.00158 -3.14126 -3.14029 -0.00081 0.00022 3.13971 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 0.00002 0.00016 -0.00024 0.00004 0.00004 0.00012 -0.00013 0.00004 -0.00003 0.00007 -0.00007 0.00002 0.00007 -0.00004 0.00005 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00035 -0.00027 0.00000 -0.00017 0.00007 -0.00001 -0.00046 0.00047 0.00000 0.00026 -0.00013 -0.00005 -0.00011 0.00007 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00014 -0.00014 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00013 0.00013 0.00045 0.00047 0.00046 0.01205 0.01253 0.01187 0.01234 0.01172 0.01219 0.00114 0.00119 0.00138 0.00138 0.00143 0.00162 0.00145 0.00150 0.00169 -0.00133 -0.00113 -0.00117 -0.00097 -0.00119 -0.00099 0.00021 0.00028 -0.00025 -0.00019 -0.00026 -0.00024 0.00020 0.00022 0.00012 0.00010 0.00006 0.00004 -0.00001 0.00010 -0.00003 0.00008 0.00008 0.00007 0.00010 0.00009 -0.00013 -0.00012 -0.00024 -0.00024 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00004 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00007 0.00004 0.00005 0.00004 0.00002 0.00003 -0.00021 -0.00019 -0.00022 -0.00021 -0.00019 -0.00017 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00002 0.00003 0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00003 0.00019 -0.00025 0.00003 0.00003 0.00012 -0.00013 0.00004 -0.00003 0.00007 -0.00009 0.00001 0.00007 -0.00005 0.00006 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00035 -0.00030 0.00000 -0.00016 0.00009 -0.00001 -0.00045 0.00046 0.00001 0.00029 -0.00011 -0.00007 -0.00011 0.00006 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00014 -0.00015 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00021 0.00017 0.00044 0.00047 0.00045 0.01203 0.01258 0.01184 0.01238 0.01167 0.01221 0.00117 0.00119 0.00140 0.00144 0.00147 0.00167 0.00149 0.00151 0.00172 -0.00153 -0.00132 -0.00140 -0.00118 -0.00138 -0.00116 0.00024 0.00032 -0.00029 -0.00022 -0.00030 -0.00026 0.00023 0.00027 0.00013 0.00012 0.00006 0.00004 -0.00001 0.00011 -0.00005 0.00007 0.00005 0.00010 0.00006 0.00011 -0.00011 -0.00016 -0.00023 -0.00028 2.65049 2.76832 2.36589 2.89728 2.92544 2.90199 2.08885 2.69030 2.67465 2.08679 2.08680 2.09023 2.65391 2.07245 2.67292 2.07024 2.68087 2.06762 2.67598 2.06769 2.12228 2.09294 2.09287 2.07818 2.05097 2.00073 1.86854 1.90681 1.90033 1.91173 1.87105 2.08080 2.14308 2.05813 1.92794 1.92830 1.95218 1.89288 1.88446 1.87606 2.11886 2.08388 2.08044 2.12075 2.09657 2.06571 2.09109 2.12059 2.07150 2.08555 2.08389 2.11374 2.01311 2.17818 2.09189 2.18554 2.11756 1.98000 1.94293 1.94295 1.83477 1.91274 1.91433 1.91470 3.13337 -0.01030 1.07775 -1.06201 -3.13395 2.69600 -0.49893 -1.47760 1.61066 0.54311 -2.65183 -0.94665 -3.04110 1.15291 -3.03863 1.15009 -0.93908 1.20361 -0.89085 -2.98002 1.99600 -1.13201 -2.11506 1.04011 -0.04836 3.10680 3.10505 -0.03684 0.01420 -3.12768 -3.10327 0.05687 -0.01436 -3.13741 -0.00766 3.13434 3.13423 -0.00696 0.00798 -3.13244 3.13135 -0.00907 3.14047 0.00084 -0.00152 -3.14115 -3.14040 -0.00097 0.00000 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.031445 0.007949 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.714654e-07 Optimization completed on the basis of negligible forces. -- 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 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 12 11 4 5 11 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 22 23 24 1.4026 1.4649 1.252 1.5331 1.5482 1.5357 1.1054 1.4236 1.4154 1.1043 1.1043 1.1061 1.4044 1.0967 1.4144 1.0955 1.4186 1.0941 1.4161 1.0942 1.1231 1.1075 1.1075 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 11 3 3 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 1 1 1 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 5 11 13 11 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 8 9 9 3 21 21 22 23 24 23 24 24 117.5143 114.6134 107.0771 109.2522 108.8898 109.5288 107.2039 119.2464 122.7629 117.9217 110.4464 110.4898 111.8561 108.4603 107.968 107.4939 121.4019 119.3965 119.2015 121.5101 120.1266 118.3552 119.811 121.5005 118.6885 119.4933 119.399 121.1077 115.3437 124.7995 119.8567 125.2218 121.3195 113.4542 111.3235 111.3222 105.1244 109.5922 109.6818 109.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 5 5 11 11 13 13 4 4 4 11 11 11 13 13 13 4 4 5 5 13 13 3 3 7 7 3 3 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 1 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 22 23 24 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 2 21 2 21 2 21 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 1 9 1 9 1 8 1 179.5166 -0.5994 61.7252 -60.8758 -179.5879 153.78 -29.3073 -85.3384 91.5743 30.4493 -152.638 -54.3057 -174.3108 65.9769 -174.1835 65.8114 -53.901 68.8766 -51.1285 -170.8409 114.4505 -64.784 -121.1039 59.6615 -2.6922 178.0733 177.8925 -2.1287 0.8306 -179.1906 -177.787 3.273 -0.8356 -179.7756 -0.4464 179.5777 179.5748 -0.4012 0.4575 -179.4821 179.4156 -0.5239 179.9328 0.0427 -0.0906 -179.9807 -179.9256 -0.0466 0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85938 0.94392 0.89109 1.01270 1.17616 1.26170 0.19806 0.34709 0.43500 1.13249 0.85918 0.97976 0.83295 1.02067 1.33928 1.03202 0.26424 0.41818 0.27459 1.17426 0.81403 0.72511 0.62657 0.87843 0.89898 0.87895 0.06260 0.17850 0.06831 1.17433 0.81400 0.75123 0.38457 0.89428 0.88031 0.83662 -0.15375 -0.13754 0.03931 1.17422 0.81432 0.72627 0.69400 0.92975 0.92985 0.86197 0.23322 0.22369 0.13165 1.17438 0.81402 0.75411 0.53469 0.92861 0.88188 0.81424 0.11029 0.19900 0.20694 1.17434 0.81397 0.74875 0.55094 0.92233 0.88386 0.82663 0.09405 0.16737 0.20852 1.17433 0.81406 0.75066 0.53719 0.93214 0.87661 0.83120 0.07469 0.15645 0.21280 1.17427 0.81409 0.74465 0.52173 0.92542 0.89104 0.84458 0.06279 0.18343 0.22670 1.17444 0.81400 0.77892 0.29646 0.76968 0.91986 0.85983 -0.03810 -0.00671 0.10697 1.17465 0.81386 0.80491 0.44891 0.76015 0.96032 0.76632 0.10038 0.15453 0.10478 1.17432 0.81428 0.75151 0.68051 0.88420 0.83530 0.93351 0.17848 0.12068 0.16775 0.50665 0.25666 0.51098 0.24669 0.51294 0.24971 0.51554 0.27239 0.51836 0.23883 0.51983 0.25062 0.51395 0.22779 0.51954 0.23459 0.51955 0.29564 0.51713 0.26023 0.51702 0.25972 0.51398 0.24039 2.8098 1.3421 2.8776 4.2399 -75.6483 -66.0344 -74.4839 6.0309 -6.9460 3.7608 -3.5928 6.0212 -2.4283 6.0309 -6.9460 3.7608 126.9220 16.7758 -2.6824 8.6601 24.6836 46.8187 21.5865 4.5084 -5.8272 1.5112 -2866.3538 -351.3586 -408.8880 21.2044 -129.8849 -72.4927 -18.1708 -13.7512 -30.0739 -499.5746 -588.2075 -115.9438 -0.4161 -2.6495 -22.0198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.127194 0.000000 5.781247 2.478565 0.000000 4.250794 3.430338 1.533078 0.000000 6.639399 3.514454 1.548210 2.593144 0.000000 3.682973 3.833489 2.551368 1.423585 3.862301 0.000000 3.763387 4.483683 2.588896 1.415430 3.023653 2.432514 0.000000 2.383939 5.075370 3.855692 2.466269 5.027177 1.404434 2.818678 0.000000 2.497933 5.594726 3.889609 2.469145 4.419355 2.821819 1.414409 2.453165 0.000000 1.402591 5.841516 4.383438 2.851491 5.255372 2.442518 2.445009 1.418624 1.416097 0.000000 6.365661 1.251958 1.535652 2.468048 2.508908 3.252896 3.351145 4.479026 4.559872 5.021102 0.000000 1.464937 8.121288 6.666937 5.155408 7.293218 4.893002 4.304198 3.725711 2.890774 2.451883 7.237060 0.000000 6.208247 2.585319 1.105358 2.165560 2.182406 2.668507 3.436029 4.056006 4.609927 4.854772 2.141066 7.240049 0.000000 6.510141 4.465873 2.193355 2.819221 1.104263 4.002578 3.082311 5.039308 4.346748 5.183165 3.476099 7.112319 2.585518 0.000000 7.689063 3.521487 2.193939 3.536073 1.104305 4.683769 4.108783 5.946663 5.510740 6.295766 2.804232 8.385526 2.472318 1.791970 0.000000 6.668423 3.865106 2.212538 2.929782 1.106065 4.328738 2.907125 5.343404 4.272739 5.323463 2.728522 7.138411 3.110816 1.787831 1.782473 0.000000 4.546255 3.543610 2.738031 2.182192 4.182054 1.096683 3.428671 2.162878 3.918466 3.432612 3.306805 5.852749 2.443513 4.390824 4.800057 4.825680 0.000000 4.651949 4.733905 2.816453 2.181803 2.695181 3.433777 1.095547 3.914031 2.161632 3.428153 3.499778 4.945364 3.798352 2.770548 3.759636 2.239115 4.346117 0.000000 2.562784 5.692902 4.735944 3.464180 5.993902 2.185263 3.912653 1.094135 3.435627 2.167913 5.282107 4.024520 4.762570 5.995064 6.853789 6.381161 2.511307 5.007880 0.000000 2.790155 6.474069 4.759437 3.450875 5.044758 3.915854 2.171904 3.452529 1.094170 2.191707 5.378173 2.588810 5.560219 4.913737 6.142617 4.710601 5.012521 2.471879 4.347464 0.000000 6.332561 2.071330 2.234361 2.800249 2.802190 3.758459 3.218222 4.778705 4.371029 5.035614 1.123065 7.018073 3.112089 3.795229 3.213933 2.554543 4.062994 3.152679 5.662143 5.020289 0.000000 2.133693 8.403702 6.674948 5.209950 7.098022 5.128537 4.232766 4.099696 2.879497 2.779271 7.423638 1.107536 7.254097 6.771722 8.198975 6.936922 6.130045 4.737962 4.526594 2.382171 7.215961 0.000000 2.133651 7.938671 6.654361 5.204109 7.239194 5.118629 4.226359 4.090981 2.875482 2.773225 7.033506 1.107502 7.355887 7.186126 8.324112 6.936078 6.117277 4.736920 4.518003 2.384747 6.655064 1.809921 0.000000 2.048444 9.028798 7.660906 6.134596 8.349501 5.714897 5.370091 4.432078 3.962913 3.327887 8.208766 1.099727 8.173280 8.153609 9.436151 8.225707 6.594601 6.041798 4.490066 3.682666 8.016263 1.804566 1.804779 0.000000 2.2142472 0.4406294 0.4025193 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4342 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.94D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.753829435265 -537.784829059517 -0.030999624252 -537.917440526992 -0.132611467475 -537.932888672180 -0.015448145188 -537.970758578470 -0.037869906290 -537.972586806188 -0.001828227717 -537.972776521233 -0.000189715046 -537.972794667652 -0.000018146419 -537.972796540615 -0.000001872963 -537.972902471364 -0.000105930749 -537.972902524075 -0.000000052711 -537.972902614889 -0.000000090814 -537.972902672474 -0.000000057585 -537.972902683384 -0.000000010910 -537.972902683892 -0.000000000508 -537.972902683923 -0.000000000032 -537.972902683928 -0.000000000005 -537.972902684 17 5.359520133398e+02 -2.574683253212e+03 8.406625101971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10545891e+00 5.28008917e-01 1.13212724e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010129589 -0.003521031 -0.003785190 -0.049811704 -0.007915300 -0.048465258 -0.002168523 -0.009021353 -0.003747620 -0.007103541 -0.005685360 0.000757577 -0.004247178 -0.002399725 0.009206876 -0.004219048 -0.004475631 -0.003716342 -0.003265441 0.006153602 0.002387641 -0.000058143 0.000530510 0.000408134 0.002186655 0.003880653 0.002425796 0.001823683 -0.010750443 -0.007949859 0.035597942 -0.008359282 0.036183291 0.007955343 -0.008767395 -0.007273534 0.001532600 0.011400561 0.001104677 0.002902782 -0.002874127 0.001801382 -0.005302687 0.000215317 -0.000444856 0.000753867 0.006355915 0.002014001 -0.002558789 -0.002232804 -0.001216391 -0.001786637 0.002470103 0.002645029 0.003310255 -0.001544917 -0.001375762 0.003586735 0.004848348 0.002719990 0.005502494 0.012669062 0.004216690 0.001186034 0.003455201 0.008660713 -0.000165477 0.009353730 -0.000112376 0.004219188 0.006214367 0.003555392 0.049811704 0.011326182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.981523181829 -537.981654011997 -0.000130830168 -537.981653269355 0.000000742642 -537.981654520984 -0.000001251630 -537.981628457409 0.000026063575 -537.981628558978 -0.000000101569 -537.981628622573 -0.000000063594 -537.981628717631 -0.000000095058 -537.981628734349 -0.000000016719 -537.981628735471 -0.000000001122 -537.981628735507 -0.000000000035 -537.981628735498 0.000000000009 -537.981628735 12 5.353078872003e+02 -2.559270951423e+03 8.333418826467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797702 -18.766957 -9.987044 -9.970007 -9.955796 -9.922349 -9.920115 -9.914857 -9.913377 -9.911623 -9.908242 -9.902192 -0.973283 -0.958319 -0.787175 -0.735014 -0.686885 -0.677699 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1.296621 1.320650 1.366945 1.471218 1.655074 1.780639 22.281242 22.465625 22.507065 22.540345 22.568733 22.578582 22.626254 22.673804 22.713083 22.779266 41.511216 41.553401 29.116478 29.117345 15.956054 15.957132 15.958328 15.956516 15.955642 15.954706 15.954446 15.954936 15.954458 15.956989 2.540174 2.686970 1.510426 1.513845 1.596302 1.634104 1.626362 1.537864 1.452053 1.627615 1.320875 1.383058 1.395404 1.354789 1.160462 1.217063 1.203164 1.697253 1.246390 1.547624 1.334159 1.428680 1.202880 1.423718 1.430402 1.572213 1.594698 1.994639 1.559992 1.144805 2.064372 1.858557 2.014441 1.373555 1.714392 1.891064 1.211682 1.204507 1.663379 1.167341 1.226067 1.173221 1.329118 1.444034 1.003463 1.371069 1.259004 1.313452 1.201437 1.295635 1.793516 1.443043 1.013373 1.392572 1.111515 1.444060 1.257303 1.301474 1.403841 1.698278 1.299988 2.012296 1.456598 1.677869 1.499832 1.772311 1.416481 1.929315 1.415336 1.901773 2.035641 2.260619 1.568963 1.966961 1.686590 2.054526 1.632138 2.096431 2.010737 2.277419 1.839788 1.727095 3.174796 2.203587 2.439927 2.450412 2.975997 2.495163 1.783007 2.320015 2.469531 2.525790 2.584702 2.710651 2.476084 2.508340 2.822752 2.892480 3.030018 2.802168 2.970288 2.920932 2.903862 2.850692 2.605342 2.878044 2.795583 2.638010 2.787758 2.922582 2.680815 2.638666 2.590074 2.737259 2.722761 2.784862 2.770985 2.974444 5.018523 5.382926 57.409620 57.401029 57.391206 57.405715 57.408166 57.403427 57.398002 57.382766 57.398107 57.382975 105.845709 105.841582 5.353078872003D+02 PT2110.200S 2017-11-30T15:48:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.257388 -0.153371 -0.305744 0.516636 -0.718943 -0.418153 -0.390762 -0.360129 -0.388700 0.324651 -0.088814 -0.540548 0.236688 0.242327 0.237350 0.212069 0.242813 0.229557 0.258259 0.245871 0.184804 0.222638 0.223252 0.245638 0.00000 -9.92235 -9.92011 -9.91486 -9.91338 -9.91162 -9.90824 -9.90219 -0.97328 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22.46563 22.50706 22.54035 22.56873 22.57858 22.62625 22.67380 22.71308 22.77927 41.51122 41.55340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79770 -18.76696 -9.98704 -9.97001 -9.95580 -9.92235 -9.92011 -9.91486 -9.91338 -9.91162 -9.90824 -9.90219 -0.97328 -0.95832 -0.78718 -0.73501 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94573 0.90141 1.00416 1.19055 1.23386 0.21065 0.36853 0.41728 1.13257 0.85912 0.98209 0.85523 0.97802 1.32228 1.05686 0.30944 0.41737 0.27169 1.17429 0.81405 0.72615 0.61842 0.86395 0.91362 0.86712 0.06243 0.19151 0.04863 1.17439 0.81402 0.75015 0.42038 0.87721 0.85578 0.85167 -0.13708 -0.05437 -0.00940 1.17424 0.81435 0.72337 0.71311 0.92345 0.92025 0.86371 0.23816 0.20198 0.15261 1.17440 0.81405 0.75334 0.54983 0.91794 0.85369 0.83759 0.09670 0.20743 0.16968 1.17438 0.81399 0.74854 0.57536 0.91108 0.85091 0.85029 0.07375 0.18215 0.20328 1.17435 0.81410 0.74984 0.54767 0.91924 0.85294 0.85432 0.06858 0.17091 0.20030 1.17431 0.81411 0.74518 0.53250 0.91610 0.86749 0.85403 0.06836 0.20195 0.18902 1.17448 0.81403 0.77700 0.32239 0.76102 0.88919 0.87556 -0.03225 0.03186 0.06689 1.17474 0.81389 0.80239 0.46327 0.69599 0.94654 0.80208 0.12843 0.14794 0.08230 1.17435 0.81432 0.74834 0.68747 0.88500 0.84427 0.90590 0.18226 0.13090 0.16504 0.51187 0.24411 0.50828 0.25186 0.50987 0.25333 0.51089 0.28302 0.51489 0.24111 0.51690 0.25511 0.51124 0.23655 0.51567 0.24473 0.50877 0.32560 0.51172 0.26722 0.51162 0.26674 0.51288 0.24011 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.263867 -0.184688 -0.280159 0.457258 -0.725226 -0.374639 -0.383718 -0.352235 -0.363042 0.319828 -0.057571 -0.537842 0.244019 0.239858 0.236806 0.206091 0.243998 0.227983 0.252206 0.239598 0.165631 0.221062 0.221645 0.247008 0.00000 1.01750717e+00 6.39229331e-01 1.37996243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5862 1.6248 3.5075 4.6509 -72.8421 -67.5763 -75.2098 4.6120 -7.4427 3.2262 -0.9661 4.2998 -3.3337 4.6120 -7.4427 3.2262 111.2215 25.6300 7.6271 8.3873 36.6279 54.8156 25.5704 7.9565 -4.1839 6.4790 -2780.1528 -313.4756 -503.1116 -35.4489 -116.8986 -106.0276 -43.1749 -29.9863 -49.7228 -496.7470 -626.2277 -122.3073 -24.6521 -0.7047 -42.5521 0 -537.9816287 7.107E-9 4.739E-6 -0.7182497,3.1967741,-2.4785244,3.4289009,-5.5334908,2.3986343 C01 [X(C10H12O2)] 1.0175072 0.6392293 1.3799624 @ -0.000005762 -0.000000092 0.000001401 0.000000788 0.000002571 -0.000002594 -0.000002569 -0.000006789 0.000006517 0.000001157 0.000002018 0.000002255 0.000000208 -0.000012299 -0.000009810 0.000008489 0.000002387 -0.000006467 -0.000004785 -0.000002856 -0.000002490 -0.000009722 -0.000000092 -0.000004299 0.000003929 -0.000002071 -0.000000603 0.000010604 0.000009719 0.000003095 -0.000001176 0.000005598 -0.000006991 -0.000000035 0.000004365 0.000004839 0.000001237 0.000001571 -0.000003840 0.000002489 -0.000002760 0.000001127 -0.000000643 -0.000003908 -0.000002089 -0.000007962 -0.000002992 -0.000000436 0.000000810 0.000004430 -0.000006488 0.000002255 -0.000009835 0.000002698 0.000002798 0.000006336 -0.000004105 0.000000131 -0.000001068 0.000005985 0.000002604 0.000003017 0.000007960 -0.000002051 -0.000002228 0.000003708 -0.000001527 0.000002405 0.000007496 -0.000001267 0.000002572 0.000003132 152.1058 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221169 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27249.inp" -scrdir="/scratch/" chk=000221169-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 000221169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000041 0.017193 0.004892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.6395300430 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.127194 0.000000 5.781247 2.478566 0.000000 4.250794 3.430339 1.533078 0.000000 6.639399 3.514454 1.548210 2.593144 0.000000 3.682974 3.833489 2.551368 1.423584 3.862301 0.000000 3.763387 4.483683 2.588896 1.415431 3.023653 2.432515 0.000000 2.383940 5.075371 3.855692 2.466269 5.027177 1.404434 2.818678 0.000000 2.497933 5.594726 3.889609 2.469145 4.419355 2.821819 1.414410 2.453165 0.000000 1.402591 5.841516 4.383438 2.851491 5.255371 2.442519 2.445009 1.418623 1.416096 0.000000 6.365662 1.251958 1.535652 2.468048 2.508908 3.252896 3.351145 4.479026 4.559872 5.021103 0.000000 1.464937 8.121288 6.666938 5.155408 7.293218 4.893003 4.304198 3.725711 2.890774 2.451884 7.237060 0.000000 6.208248 2.585319 1.105358 2.165560 2.182406 2.668507 3.436030 4.056006 4.609928 4.854772 2.141066 7.240050 0.000000 6.510141 4.465874 2.193355 2.819222 1.104263 4.002578 3.082311 5.039308 4.346748 5.183165 3.476099 7.112320 2.585519 0.000000 7.689063 3.521487 2.193939 3.536074 1.104306 4.683769 4.108783 5.946663 5.510740 6.295766 2.804232 8.385526 2.472318 1.791970 0.000000 6.668423 3.865107 2.212537 2.929782 1.106065 4.328737 2.907124 5.343404 4.272739 5.323463 2.728522 7.138411 3.110815 1.787830 1.782472 0.000000 4.546255 3.543610 2.738031 2.182191 4.182054 1.096682 3.428671 2.162878 3.918466 3.432611 3.306805 5.852748 2.443513 4.390824 4.800057 4.825680 0.000000 4.651949 4.733905 2.816453 2.181803 2.695181 3.433777 1.095546 3.914031 2.161632 3.428152 3.499778 4.945364 3.798352 2.770548 3.759636 2.239115 4.346117 0.000000 2.562784 5.692902 4.735944 3.464180 5.993902 2.185263 3.912654 1.094135 3.435626 2.167913 5.282107 4.024520 4.762570 5.995065 6.853789 6.381161 2.511306 5.007879 0.000000 2.790155 6.474069 4.759437 3.450874 5.044757 3.915855 2.171903 3.452529 1.094170 2.191707 5.378172 2.588811 5.560218 4.913737 6.142617 4.710600 5.012521 2.471878 4.347464 0.000000 6.332561 2.071330 2.234362 2.800249 2.802190 3.758459 3.218222 4.778705 4.371029 5.035614 1.123065 7.018073 3.112088 3.795229 3.213933 2.554543 4.062993 3.152679 5.662142 5.020288 0.000000 2.133693 8.403703 6.674948 5.209950 7.098022 5.128538 4.232766 4.099696 2.879497 2.779271 7.423638 1.107536 7.254097 6.771722 8.198974 6.936922 6.130045 4.737962 4.526594 2.382171 7.215961 0.000000 2.133651 7.938671 6.654360 5.204109 7.239194 5.118629 4.226359 4.090981 2.875481 2.773225 7.033505 1.107502 7.355887 7.186126 8.324111 6.936077 6.117276 4.736920 4.518002 2.384747 6.655063 1.809921 0.000000 2.048444 9.028798 7.660906 6.134596 8.349500 5.714898 5.370091 4.432078 3.962912 3.327887 8.208766 1.099726 8.173280 8.153609 9.436150 8.225707 6.594601 6.041798 4.490066 3.682667 8.016263 1.804566 1.804780 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:5,12,6,7,8,9,11,3,4,10,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s1;s3;s5;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2142471 0.4406294 0.4025193 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= 4656 NPrTT= 23724 LenC2= 4342 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.94D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.774056087214 -537.843935231276 -0.069879144062 -537.904939215796 -0.061003984520 -537.505129770167 0.399809445629 -537.946733791207 -0.441604021040 -537.979465407182 -0.032731615975 -537.981480315362 -0.002014908180 -537.981568830657 -0.000088515295 -537.981579322182 -0.000010491524 -537.981620644582 -0.000041322401 -537.981620370698 0.000000273884 -537.981620831492 -0.000000460794 -537.981620861297 -0.000000029805 -537.981620881764 -0.000000020468 -537.981620882474 -0.000000000709 -537.981620882512 -0.000000000038 -537.981620882524 -0.000000000012 -537.981620882522 0.000000000001 -537.981620883 18 5.353080075926e+02 -2.559271207304e+03 8.333420487860e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 3.36D+02 9.92D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.01D+02 1.88D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 5.15D-01 9.06D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 2.23D-04 1.71D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.65D-08 9.99D-06. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 6.19D-13 7.30D-08. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.51D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.837 -3.529 106.460 -3.658 9.784 73.953 289.960 -12.216 216.186 -7.459 32.589 121.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.500S 2017-11-30T15:52:20.000+01:00 -18.79769 -18.76696 -9.98704 -9.97001 -9.95579 -9.92235 -9.92012 -9.91485 -9.91337 -9.91162 -9.90823 -9.90219 -0.97328 -0.95832 -0.78717 -0.73501 -0.68688 -0.67770 -0.63451 -0.59840 -0.55909 -0.53875 -0.51148 -0.48508 -0.44656 -0.42937 -0.41767 -0.40727 -0.40383 -0.39013 -0.38523 -0.37518 -0.36420 -0.35705 -0.33933 -0.33105 -0.32839 -0.30936 -0.30712 -0.28366 -0.27954 -0.23394 -0.20992 -0.19202 -0.07665 -0.04504 -0.02650 0.03894 0.07828 0.08631 0.09249 0.09767 0.10529 0.11840 0.13638 0.13867 0.14636 0.15271 0.15783 0.16084 0.16360 0.17151 0.18418 0.19084 0.20333 0.21636 0.22631 0.24273 0.24982 0.25995 0.27192 0.28020 0.28930 0.29132 0.31195 0.31572 0.33186 0.33663 0.34143 0.35548 0.35858 0.37680 0.38706 0.39437 0.40124 0.41460 0.42426 0.42886 0.43033 0.43578 0.46548 0.47669 0.48044 0.51833 0.52827 0.54175 0.58805 0.60175 0.61734 0.64724 0.67464 0.71147 0.72351 0.74077 0.76099 0.78025 0.80014 0.83126 0.85319 0.85798 0.90031 0.92054 0.96081 0.98609 1.00973 1.03107 1.04037 1.04812 1.06141 1.07158 1.07986 1.10804 1.12447 1.14152 1.19382 1.22120 1.29664 1.32064 1.36695 1.47120 1.65509 1.78062 22.28125 22.46562 22.50706 22.54035 22.56874 22.57858 22.62626 22.67381 22.71309 22.77927 41.51122 41.55341 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.263819 -0.184699 -0.280083 0.457115 -0.725289 -0.374627 -0.383534 -0.352293 -0.362899 0.319590 -0.057560 -0.537884 0.244024 0.239866 0.236807 0.206097 0.243989 0.227956 0.252230 0.239620 0.165629 0.221078 0.221660 0.247026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.263819 -0.184699 -0.036059 0.457115 -0.042520 -0.130637 -0.155577 -0.100063 -0.123279 0.319590 0.108069 0.151880 0.00000 -1.08100776e+00 1.47457458e+00 -6.83574630e-02 1.68836859e+02 -3.52897960e+00 1.06459971e+02 -3.65768794e+00 9.78423977e+00 7.39533629e+01 -9.8691 -9.3005 -1.9710 -0.0007 -0.0005 0.0006 14.7424 48.2828 77.0026 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 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 12.3481 48.2233 76.9999 121.7350 160.6516 202.5497 222.3581 247.3641 267.5144 281.0899 373.6998 384.7270 411.1809 414.5446 487.1115 533.4248 556.0691 630.2815 711.0728 731.1781 799.1468 811.0962 833.9306 879.4677 935.1126 938.0256 967.1776 987.0077 1000.4692 1036.6499 1065.0617 1112.5141 1115.9498 1124.9690 1157.5742 1181.0715 1196.6554 1233.1408 1246.4254 1293.7134 1320.1220 1377.5965 1384.5389 1389.6410 1419.9775 1436.6408 1467.0744 1472.7256 1473.0790 1483.8206 1499.6242 1580.9925 1619.4842 1639.8245 2851.9355 2959.9464 2983.5773 3028.3314 3047.9701 3077.0761 3091.0461 3126.2450 3128.8794 3137.0152 3163.1425 3168.5023 3.9231 7.6285 3.5480 3.6842 3.0953 1.8848 1.1454 1.5298 2.5096 2.6677 3.5331 5.1083 3.5156 3.4689 3.7185 2.4132 4.6656 6.9686 3.3953 3.7267 4.4913 1.3779 1.5023 1.6943 1.6175 1.5769 1.3545 8.5296 2.8274 1.7430 2.3897 1.2616 1.9309 1.5788 1.3356 1.2885 2.1063 2.9764 1.5398 1.3938 1.4504 1.2300 3.3598 1.2034 3.4278 1.1679 1.0501 1.0720 1.0560 1.0599 2.3264 6.9243 6.4515 8.0351 1.0849 1.0330 1.0356 1.0854 1.1040 1.0981 1.1007 1.0993 1.0897 1.0875 1.0944 1.0956 0.0004 0.0105 0.0124 0.0322 0.0471 0.0456 0.0334 0.0552 0.1058 0.1242 0.2907 0.4455 0.3502 0.3512 0.5198 0.4046 0.8500 1.6310 1.0115 1.1739 1.6899 0.5341 0.6155 0.7721 0.8333 0.8175 0.7465 4.8957 1.6674 1.1036 1.5972 0.9200 1.4168 1.1772 1.0544 1.0590 1.7771 2.6666 1.4094 1.3744 1.4892 1.3753 3.7947 1.3692 4.0721 1.4202 1.3316 1.3699 1.3500 1.3750 3.0825 10.1973 9.9693 12.7303 5.1991 5.3322 5.4317 5.8649 6.0426 6.1259 6.1961 6.3299 6.2852 6.3056 6.4516 6.4803 0.5098 2.8196 4.2918 4.4197 0.9384 2.2564 1.6740 1.2548 4.2342 4.9623 2.7829 1.0797 6.9849 6.9808 2.6637 38.8883 7.2179 0.2210 15.1952 3.2695 1.2212 18.5374 29.0058 55.7225 3.6041 1.6012 0.2754 47.5264 14.5207 10.3646 2.1868 0.3720 10.5408 13.6262 1.4504 66.7166 14.8371 151.0914 11.9817 1.5045 1.8882 0.3025 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