Gaussian 09 GINC-KIMIK2133 CBGUSER 000033096 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.5281999999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19398.inp" -scrdir="/scratch/" chk=000033096.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 10 6 6 7 7 8 9 9 10 11 12 13 14 13 15 16 1.7295 1.251 1.251 1.2526 1.2526 1.4277 1.4245 1.3949 1.3948 1.3948 1.3949 1.3949 1.0873 1.3948 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 4 4 5 6 6 9 7 7 8 1 1 8 9 9 13 10 10 13 11 11 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 5 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 122.6456 118.6758 118.6786 122.3912 118.8049 118.8039 119.6948 120.308 119.9972 121.5637 118.4323 120.004 121.9828 118.0155 120.0016 119.9979 120.8917 119.1104 119.9983 120.9675 119.0342 120.001 119.996 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 9 9 14 14 10 10 15 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 10 9 10 8 11 8 11 7 11 7 11 1 12 1 12 13 14 13 14 13 15 13 15 12 16 12 16 11 16 11 16 -89.9786 89.9373 90.0073 -90.0768 -89.9701 89.9214 90.0009 -90.1076 -0.1845 179.9256 179.8993 0.0095 0.1811 -179.9251 -179.9033 -0.0095 -179.9027 0.0772 -0.0095 179.9705 179.9075 -0.0802 0.0095 -179.9782 0.0095 179.9898 -179.9708 0.0095 -0.0095 -179.9898 179.9784 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3916 NPrTT= 20381 LenC2= 3605 LenP2D= 12647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01320 0.01354 0.01894 0.01924 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.08714 0.09140 0.15790 0.15989 0.16006 0.18189 0.22251 0.23573 0.24772 0.24998 0.25000 0.25000 0.25012 0.25311 0.26575 0.29666 0.35124 0.35138 0.35269 0.37549 0.41073 0.42453 0.42519 0.46312 0.46468 0.46504 0.46569 0.67069 0.82289 0.82597 0.82868 RFO step: Lambda=-3.75412764D-07. 1 2 0.00088537 0.00000081 0.00000151 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.41070 2.42735 2.42739 2.43000 2.43003 2.81909 2.82022 2.66123 2.66214 2.65642 2.66160 2.66780 2.06645 2.66986 2.06580 2.06652 2.20267 2.04027 2.04023 2.19827 2.04224 2.04228 2.09983 2.10116 2.08220 2.09782 2.06831 2.11706 2.09351 2.08875 2.10093 2.07314 2.09482 2.11522 2.08625 2.08712 2.10982 2.10680 2.08983 2.08655 -1.57667 1.56494 1.57166 -1.56992 -1.58912 1.55246 1.58088 -1.56072 -0.00019 3.14142 3.14139 -0.00019 0.00021 -3.14142 -3.14136 0.00019 -3.14156 -0.00002 0.00002 3.14156 3.14153 -0.00005 -0.00002 3.14159 0.00015 -3.14155 -3.14138 0.00011 -0.00015 3.14154 3.14143 -0.00006 0.00009 -0.00010 -0.00008 -0.00013 -0.00012 0.00007 0.00021 0.00010 0.00008 0.00004 0.00006 0.00009 0.00004 0.00012 0.00002 0.00002 0.00008 -0.00003 -0.00004 0.00009 -0.00005 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00006 -0.00003 -0.00004 -0.00002 -0.00002 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 0.00009 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00011 0.00004 0.00005 0.00007 0.00003 0.00000 0.00010 -0.00002 0.00000 0.00040 -0.00020 -0.00021 0.00043 -0.00021 -0.00022 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00041 0.00041 -0.00040 -0.00040 -0.00004 -0.00005 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00053 -0.00022 -0.00019 -0.00026 -0.00025 0.00037 0.00083 0.00005 0.00007 0.00002 0.00003 0.00018 0.00008 0.00019 0.00005 0.00005 -0.00003 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00009 0.00004 -0.00013 0.00010 -0.00014 0.00005 -0.00009 -0.00012 0.00021 0.00005 0.00005 -0.00010 -0.00012 0.00015 -0.00003 -0.00005 0.00004 0.00001 -0.00101 -0.00100 -0.00126 -0.00124 -0.00223 -0.00223 -0.00212 -0.00212 -0.00007 -0.00007 -0.00008 -0.00008 0.00009 0.00007 0.00010 0.00008 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00007 0.00002 0.00011 0.00006 -0.00007 -0.00003 -0.00007 -0.00002 0.00062 -0.00022 -0.00019 -0.00026 -0.00024 0.00035 0.00085 0.00016 0.00011 0.00007 0.00009 0.00021 0.00008 0.00029 0.00004 0.00005 0.00037 -0.00016 -0.00020 0.00041 -0.00022 -0.00020 0.00013 0.00003 -0.00015 0.00012 -0.00020 0.00008 -0.00006 -0.00014 0.00020 0.00004 0.00010 -0.00013 -0.00010 0.00017 -0.00007 -0.00006 0.00002 0.00004 -0.00060 -0.00059 -0.00166 -0.00165 -0.00227 -0.00228 -0.00207 -0.00208 -0.00008 -0.00007 -0.00009 -0.00008 0.00010 0.00006 0.00012 0.00008 0.00002 -0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00006 0.00001 0.00011 0.00006 -0.00007 -0.00002 -0.00007 -0.00002 3.41132 2.42713 2.42720 2.42975 2.42978 2.81944 2.82107 2.66139 2.66225 2.65649 2.66169 2.66800 2.06653 2.67015 2.06584 2.06657 2.20304 2.04010 2.04002 2.19868 2.04203 2.04208 2.09995 2.10119 2.08205 2.09794 2.06811 2.11714 2.09345 2.08861 2.10112 2.07318 2.09492 2.11509 2.08614 2.08729 2.10976 2.10675 2.08985 2.08659 -1.57727 1.56435 1.56999 -1.57156 -1.59139 1.55018 1.57881 -1.56281 -0.00027 3.14135 3.14129 -0.00028 0.00032 -3.14136 -3.14124 0.00027 -3.14153 -0.00005 0.00004 3.14152 3.14149 -0.00009 -0.00002 3.14159 0.00022 -3.14153 -3.14127 0.00017 -0.00022 3.14152 3.14135 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000052 0.004725 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.927815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 10 6 6 7 7 8 9 9 10 11 12 13 14 13 15 16 1.8049 1.2845 1.2845 1.2859 1.2859 1.4918 1.4924 1.4083 1.4087 1.4057 1.4085 1.4117 1.0935 1.4128 1.0932 1.0936 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 4 4 5 6 6 9 7 7 8 1 1 8 9 9 13 10 10 13 11 11 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 8 5 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 126.2038 116.8986 116.8963 125.9515 117.0119 117.0139 120.3111 120.3878 119.3011 120.1962 118.5053 121.2986 119.9493 119.6765 120.3742 118.7822 120.0245 121.1933 119.533 119.583 120.8839 120.7108 119.7387 119.5505 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 9 9 14 14 10 10 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 10 9 10 8 11 8 11 7 11 7 11 1 12 1 12 13 14 13 14 13 15 13 15 12 16 12 16 11 16 11 -90.3365 89.6645 90.0492 -89.9497 -91.0499 88.9494 90.5778 -89.4229 -0.0108 179.99 179.9881 -0.0111 0.0123 -179.9901 -179.9866 0.0109 -179.9979 -0.0013 0.0013 179.9979 179.9964 -0.0029 -0.0012 179.9996 0.0087 -179.9973 -179.9879 0.0061 -0.0088 179.9972 179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5281999999999 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 3.522260 0.000000 3.521449 2.195102 0.000000 5.831247 4.100976 3.460954 0.000000 5.833266 3.460888 4.095765 2.195204 0.000000 3.040392 1.251019 1.250986 3.384938 3.382764 0.000000 5.197139 3.376932 3.374794 1.252585 1.252585 2.847933 0.000000 2.737167 2.305969 2.305974 3.197441 3.197648 1.427701 2.460733 0.000000 4.025584 3.172531 3.172753 2.306011 2.306000 2.440730 1.424514 1.394897 0.000000 1.729511 3.180407 3.181431 4.445804 4.446990 2.448191 3.730736 1.394793 2.415908 0.000000 4.518592 4.428331 4.429280 3.154856 3.156230 3.719029 2.422139 2.416004 1.394808 2.789722 0.000000 2.683924 4.434060 4.435584 4.939768 4.941719 3.724009 4.213844 2.415993 2.789683 1.394932 2.415976 0.000000 3.989537 4.940431 4.941939 4.415357 4.417384 4.217427 3.705475 2.789740 2.415924 2.415980 1.394890 1.394825 0.000000 5.605537 5.256108 5.256817 3.231496 3.233019 4.602533 2.650632 3.407286 2.164489 3.876936 1.087309 3.395252 2.145616 0.000000 2.829865 5.265245 5.266866 6.004012 6.006350 4.610218 5.300643 3.407560 3.876666 2.165217 3.394533 1.087094 2.144558 4.281205 0.000000 4.837933 6.004126 6.005760 5.226206 5.228638 5.303470 4.574661 3.875784 3.400082 3.400198 2.154052 2.154067 1.086044 2.466834 2.465516 0.000000 1.0580031 0.6447847 0.4563994 -14.25008 -14.25004 -10.02165 -10.02044 -10.01860 -9.97045 -9.96708 -9.96617 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2.513323 0.000000 1.0096776 0.6217049 0.4411793 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= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 20381 LenC2= 3591 LenP2D= 12525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.86D-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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1099.34714180415 -1099.17973454983 0.167407254323 -1099.70426074151 -0.524526191681 -1099.81154580341 -0.107285061905 -1099.83244896582 -0.020903162404 -1099.83534903119 -0.002900065370 -1099.83544103291 -0.000092001719 -1099.83574398730 -0.000302954389 -1099.83574999882 -0.000006011528 -1099.83575305171 -0.000003052882 -1099.83575502724 -0.000001975531 -1099.83581155752 -0.000056530287 -1099.83581170769 -0.000000150165 -1099.83581163760 0.000000070087 -1099.83581171678 -0.000000079179 -1099.83581177915 -0.000000062373 -1099.83581178166 -0.000000002512 -1099.83581178170 -0.000000000039 -1099.83581178185 -0.000000000148 -1099.83581178183 0.000000000021 -1099.83581178184 -0.000000000010 -1099.83581178 21 1.096934505450e+03 -4.368581774958e+03 1.283141658422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109066. IVT= 82806 IEndB= 82806 NGot= 4160749568 MDV= 4106164743 LenX= 4106164743 LenY= 4106143566 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. -1.65403420e+00 2.17385510e+00 -6.47369105e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 -0.022249370 -0.027789270 0.000010479 0.003424691 -0.013226527 -0.049476958 0.003562735 -0.013305916 0.049510906 0.013042282 -0.001285980 0.048751623 0.013166332 -0.001465938 -0.048744209 0.003194024 -0.010458980 0.000016307 0.011186094 -0.008184281 -0.000038063 -0.004542078 0.016661347 -0.000119390 -0.026478738 0.014807509 0.000071063 0.006580432 0.016936860 0.000054542 0.008754052 0.010569457 0.000009616 -0.007938418 0.007837916 -0.000007272 -0.001056669 0.005445207 -0.000037080 0.005653906 0.001186333 0.000000091 -0.005075501 -0.002419822 0.000008027 -0.001223774 0.004692083 -0.000009684 0.049510906 0.017038887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.85199530000 -1099.85227720360 -0.000281903597 -1099.85222926057 0.000047943033 -1099.85229220007 -0.000062939501 -1099.85229299050 -0.000000790435 -1099.85229332140 -0.000000330900 -1099.85229358034 -0.000000258934 -1099.85229358699 -0.000000006652 -1099.85229358779 -0.000000000800 -1099.85229358882 -0.000000001035 -1099.85229358886 -0.000000000033 -1099.85229358886 -0.000000000008 -1099.85229359 12 1.095934143477e+03 -4.330907946936e+03 1.265121220037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109066. IVT= 82806 IEndB= 82806 NGot= 4160749568 MDV= 4106164743 LenX= 4106164743 LenY= 4106143566 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. (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 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 -100.749471 -18.840461 -18.840456 -18.839680 -18.839674 -14.248097 -14.247378 -10.026924 -10.025002 -10.023095 -9.975803 -9.973178 -9.972327 -9.228259 -7.054605 -7.040031 -7.039546 -1.150821 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2.465085 1.833851 2.348698 2.799017 2.724186 2.289644 2.281275 2.404276 2.550566 2.610296 2.859256 2.502589 2.704486 2.590606 2.427462 2.836248 2.644420 2.645861 2.517085 2.326155 2.296792 2.617212 2.610220 2.871789 2.878239 2.572550 2.807715 3.204395 2.872937 3.004251 3.095535 2.688456 3.809534 3.654040 3.315380 5.054394 5.251936 5.201205 5.340360 16.513329 16.576148 16.511315 34.870762 57.408276 57.406592 57.407883 57.395925 57.397609 57.386686 80.069859 80.065183 105.849123 105.840765 105.843323 105.839617 561.943674 1.095934143477D+03 PT706.500S Tue May 2 22:34:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O O N N C C C C C C H H H 0.069049 -0.128744 -0.128689 -0.136493 -0.136458 -0.034729 -0.031939 0.412257 0.342429 -0.308415 -0.322514 -0.213678 -0.195139 0.274994 0.276975 0.261094 0.00000 -14.24810 -14.24738 -10.02692 -10.02500 -10.02309 -9.97580 -9.97318 -9.97233 -9.22826 -7.05461 -7.04003 -7.03955 -1.15082 -1.14650 -0.99484 -0.99377 -0.88061 -0.82815 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0.02288 -0.00001 0.06998 0.00649 -0.15781 -0.07060 -0.14146 -0.00760 0.00152 0.07045 -0.02836 -0.07226 0.01464 -0.03315 -0.00069 0.03173 -0.00029 -0.03478 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 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 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0.97260 0.35070 0.38304 0.21868 1.13282 0.85870 1.00108 0.92530 1.03237 1.26046 0.97255 0.35049 0.38337 0.21868 1.13282 0.85871 1.00048 0.92496 1.26953 1.02358 0.97300 0.38745 0.35262 0.22130 1.13282 0.85871 1.00048 0.92497 1.27002 1.02300 0.97308 0.38777 0.35225 0.22138 1.15964 0.83055 0.88850 0.67164 0.97931 0.98986 0.94435 0.30505 0.19197 0.05541 1.15965 0.83054 0.88966 0.67509 0.99484 0.97483 0.94258 0.18586 0.30974 0.05896 1.17430 0.81390 0.76316 0.31970 0.92067 0.79517 0.87815 -0.20645 -0.04433 0.19062 1.17435 0.81392 0.76915 0.33205 0.78161 0.94182 0.85897 -0.08972 -0.12246 0.20060 1.17443 0.81395 0.74471 0.69977 0.84838 0.87547 0.83056 -0.01713 0.01972 0.25486 1.17436 0.81411 0.75612 0.54966 0.94270 0.91173 0.76794 0.09325 0.07480 0.22741 1.17439 0.81410 0.75692 0.53412 0.96137 0.88945 0.76190 0.14548 -0.03102 0.21356 1.17442 0.81417 0.75989 0.53128 0.90626 0.95106 0.74564 -0.03816 0.12495 0.22565 0.50819 0.21812 0.50838 0.21707 0.51175 0.23160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O O N N C C C C C C H H H 0.031031 -0.135680 -0.135841 -0.144451 -0.144476 -0.016301 -0.021755 0.395112 0.339714 -0.244723 -0.312084 -0.220262 -0.195165 0.273690 0.274545 0.256646 0.00000 -1.53747904e+00 2.19797613e+00 -6.10537754e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9079 5.5867 -0.0016 6.8178 -82.0667 -74.6351 -87.9405 -1.9456 -0.0139 -0.0231 -0.5192 6.9124 -6.3931 -1.9456 -0.0139 -0.0231 23.3525 69.2077 0.0339 13.5310 16.3460 -0.0173 15.8281 7.7962 0.0037 -0.0233 -1701.4603 -1047.5822 -254.6862 -95.9602 -0.2735 -71.0108 -0.2422 -0.2409 -0.2054 -412.3361 -349.0849 -252.8506 -0.1897 -0.1384 -21.1789 0 -1099.8522936 6.254E-9 9.061E-5 -0.3860475,5.1391777,-4.7531302,-1.4464741,-0.0103123,-0.0171896 C01 [X(C6H3Cl1N2O4)] -1.537479 2.1979761 -0.0006105 @ -0.000070648 -0.000058889 0.000002289 -0.000000585 0.000091151 0.000069344 0.000025894 0.000091090 -0.000047284 -0.000101199 0.000049321 -0.000095359 -0.000106653 -0.000001174 0.000086004 -0.000060517 -0.000260792 -0.000027616 0.000417196 -0.000093448 0.000008863 0.000035501 -0.000015486 -0.000021213 -0.000145268 0.000063450 0.000015173 0.000022329 0.000028302 -0.000013113 0.000077341 -0.000037281 0.000020938 -0.000092251 -0.000055862 0.000000755 -0.000006393 0.000119957 -0.000000921 0.000018072 0.000034685 0.000002628 -0.000015490 0.000024153 0.000000871 0.000002671 0.000020822 -0.000001360 199.5281999999999 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033096 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H3ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.5281999999999 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10576.inp" -scrdir="/scratch/" chk=000033096-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 000033096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000417 0.000096 0.009384 0.002203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.0002982917 144 336 144 51 51 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5281999999999 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 3.550307 0.000000 3.554552 2.291080 0.000000 5.929642 4.202360 3.517794 0.000000 5.925551 3.514634 4.191110 2.291011 0.000000 3.076912 1.284496 1.284519 3.457003 3.449991 0.000000 5.300625 3.445109 3.440744 1.285900 1.285915 2.911783 0.000000 2.789408 2.368381 2.368370 3.255724 3.252230 1.491797 2.514871 0.000000 4.097430 3.248910 3.246744 2.371492 2.371528 2.515796 1.492395 1.408261 0.000000 1.804865 3.245285 3.247403 4.513778 4.511449 2.517175 3.802007 1.408746 2.430964 0.000000 4.632964 4.518312 4.516819 3.214671 3.218344 3.815175 2.491120 2.452766 1.405718 2.828101 0.000000 2.785402 4.512312 4.513930 5.018811 5.019037 3.811661 4.302494 2.444357 2.810158 1.408458 2.454860 0.000000 4.100759 5.022452 5.022590 4.483344 4.486031 4.309023 3.784624 2.817238 2.424882 2.437540 1.411737 1.412830 0.000000 5.726417 5.333086 5.330771 3.264690 3.271015 4.685338 2.689948 3.439375 2.170284 3.921555 1.093516 3.451234 2.188124 0.000000 2.908042 5.327436 5.329821 6.088225 6.088495 4.683441 5.395657 3.430726 3.903301 2.167725 3.448691 1.093176 2.185561 4.361489 0.000000 4.957009 6.092262 6.092447 5.300528 5.304486 5.402574 4.661572 3.910784 3.417827 3.426642 2.172663 2.171616 1.093554 2.520591 2.513323 0.000000 C6H3ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5281999999999 AuxInfo=1/0/N:13,12,11,10,9,8,1,7,6,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16ClO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 1.0096776 0.6217049 0.4411794 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= 3916 NPrTT= 20381 LenC2= 3591 LenP2D= 12525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.86D-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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1099.33659716477 -1099.49799436284 -0.161397198061 -1099.78670374446 -0.288709381626 -1099.50797404875 0.278729695714 -1099.82524260028 -0.317268551536 -1099.84822604969 -0.022983449404 -1099.84967404030 -0.001447990616 -1099.85214788763 -0.002473847322 -1099.85217837003 -0.000030482404 -1099.85218796035 -0.000009590319 -1099.85219270080 -0.000004740456 -1099.85228685433 -0.000094153523 -1099.85228684862 0.000000005709 -1099.85228675589 0.000000092726 -1099.85228682609 -0.000000070199 -1099.85228700916 -0.000000183073 -1099.85228701287 -0.000000003708 -1099.85228701465 -0.000000001774 -1099.85228701473 -0.000000000080 -1099.85228701472 0.000000000008 -1099.85228701473 -0.000000000015 -1099.85228701 21 1.095934232035e+03 -4.330908276621e+03 1.265121459279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031332. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.30D-15 1.96D-09 XBig12= 3.50D+02 1.21D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.30D-15 1.96D-09 XBig12= 5.78D+02 4.18D+00. 48 vectors produced by pass 2 Test12= 9.30D-15 1.96D-09 XBig12= 1.59D+00 3.66D-01. 48 vectors produced by pass 3 Test12= 9.30D-15 1.96D-09 XBig12= 2.58D-03 1.19D-02. 48 vectors produced by pass 4 Test12= 9.30D-15 1.96D-09 XBig12= 1.99D-06 2.17D-04. 20 vectors produced by pass 5 Test12= 9.30D-15 1.96D-09 XBig12= 1.89D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 9.30D-15 1.96D-09 XBig12= 2.14D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.756 1.339 112.709 0.051 0.036 71.845 227.376 5.934 218.586 0.442 0.409 262.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547S Tue May 2 22:36:39 2017 -100.74946 -18.84046 -18.84045 -18.83969 -18.83968 -14.24811 -14.24738 -10.02691 -10.02500 -10.02309 -9.97579 -9.97317 -9.97232 -9.22825 -7.05460 -7.04002 -7.03953 -1.15082 -1.14651 -0.99484 -0.99377 -0.88061 -0.82814 -0.78502 -0.75933 -0.69515 -0.66689 -0.60304 -0.58063 -0.52993 -0.52438 -0.51481 -0.48379 -0.48044 -0.47943 -0.47470 -0.45592 -0.44745 -0.40992 -0.39887 -0.38901 -0.34447 -0.31314 -0.31252 -0.30614 -0.29949 -0.29038 -0.28608 -0.28085 -0.26354 -0.26110 -0.16514 -0.16099 -0.10814 -0.10262 -0.06674 0.01705 0.02801 0.04954 0.07767 0.09437 0.09719 0.10667 0.12764 0.17602 0.18988 0.19255 0.20907 0.21825 0.22010 0.22900 0.27532 0.29061 0.29706 0.29717 0.30907 0.31366 0.32077 0.33003 0.35453 0.35776 0.36167 0.36311 0.41641 0.41948 0.43724 0.45125 0.46377 0.48320 0.48816 0.51236 0.53956 0.55352 0.56071 0.57245 0.59288 0.59479 0.61518 0.62082 0.66168 0.66524 0.67043 0.67285 0.71108 0.71613 0.71826 0.75374 0.77753 0.78081 0.80476 0.81052 0.85416 0.86944 0.92159 0.94084 0.98734 1.02303 1.07189 1.12666 1.17518 1.26902 1.30437 1.41699 1.58562 1.62983 1.70071 1.70156 5.84027 5.86661 5.87473 8.78032 22.18014 22.48325 22.51225 22.58591 22.60185 22.72172 31.26458 31.30042 41.42510 41.47154 41.48229 41.51227 217.68435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O O N N C C C C C C H H H 0.031114 -0.135646 -0.135806 -0.144444 -0.144468 -0.016313 -0.021778 0.395004 0.339765 -0.244752 -0.312096 -0.220262 -0.195182 0.273699 0.274518 0.256648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O N N C C C C C C 0.031114 -0.135646 -0.135806 -0.144444 -0.144468 -0.016313 -0.021778 0.395004 0.339765 -0.244752 -0.038397 0.054257 0.061466 0.00000 -9.79114688e-01 2.49719854e+00 -1.17740070e-03 1.20755963e+02 1.33916944e+00 1.12709128e+02 5.10923162e-02 3.62772078e-02 7.18449371e+01 -72.4843 -23.1472 -0.0022 -0.0022 0.0025 4.8291 7.1688 8.5611 66.1562 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 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 -72.4798 -23.1430 66.1430 123.1367 140.3429 155.6387 173.4520 288.9595 304.1575 321.2861 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