Gaussian 09 GINC-KIMIK2122 CBGUSER 000125297 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5176.inp" -scrdir="/scratch/" chk=000125297.chk nprocshared=8 mem=21GB #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 000125297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 4 20 9 25 9 5 7 12 6 13 14 8 15 16 9 17 18 10 19 11 21 22 23 24 1.4245 0.9723 1.3561 0.9809 1.2243 1.5371 1.5305 1.0962 1.536 1.0969 1.0971 1.5011 1.0968 1.0972 1.5108 1.0965 1.0965 1.3409 1.0871 1.4927 1.0867 1.0946 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 15 4 4 4 9 9 17 6 6 10 2 2 3 8 8 11 10 10 10 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 25 5 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 19 3 7 7 11 21 21 22 23 24 23 24 24 107.6771 111.9184 111.0803 109.3346 106.7261 113.139 109.0454 107.2431 113.8124 109.7945 109.3395 107.067 109.4486 107.1529 113.8153 108.7259 109.1448 108.2684 110.5018 106.078 113.6076 109.4449 110.8028 109.006 106.649 107.0947 123.7804 116.6693 119.5503 123.3458 112.7117 123.9394 123.8125 119.6181 116.569 112.3052 109.8879 109.9053 108.1505 108.1606 108.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 25 25 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16 16 4 4 17 17 18 18 6 6 19 19 8 8 8 21 21 21 1 1 1 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 4 9 9 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 7 12 3 7 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 8 15 16 8 15 16 8 15 16 10 19 10 19 10 19 2 3 2 3 2 3 11 21 11 21 22 23 24 22 23 24 177.3539 -57.085 58.6025 -0.2885 -179.6712 -57.0034 62.9819 -179.7273 179.5885 -60.4263 56.8645 60.3431 -179.6716 -62.3809 -64.7443 173.1689 55.2904 59.6206 -62.4662 179.6553 179.8989 57.8121 -60.0665 -56.7538 -177.5118 67.1965 -178.267 60.9749 -54.3168 65.9104 -54.8477 -170.1393 115.8629 -64.1952 -123.1231 56.8188 -7.3505 172.5914 -122.7829 57.8387 -0.4531 -179.8315 114.8564 -64.522 -179.8673 -0.105 0.1925 179.9547 -0.0814 120.3474 -120.535 -179.8503 -59.4215 59.6961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4169 LenP2D= 14339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.66D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00204 0.00253 0.00324 0.00591 0.00830 0.01586 0.01651 0.01694 0.02282 0.02897 0.03674 0.03955 0.04214 0.04497 0.04853 0.04868 0.05244 0.05350 0.06464 0.07165 0.07296 0.07822 0.08456 0.09290 0.09460 0.12115 0.12841 0.13327 0.14802 0.15849 0.15982 0.16008 0.16043 0.16205 0.16590 0.18458 0.19323 0.21032 0.22052 0.22609 0.22938 0.24165 0.25059 0.26630 0.29969 0.30242 0.31049 0.32431 0.33580 0.33969 0.34036 0.34150 0.34166 0.34243 0.34310 0.34325 0.34466 0.34806 0.35198 0.35583 0.35963 0.40473 0.43608 0.49018 0.52078 0.55271 0.60871 0.85055 RFO step: Lambda=-4.43117302D-08. 1 2 3 0.00258224 0.00000250 0.00000000 0.00000152 0.00000002 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.78141 1.88405 2.63650 1.88368 2.37670 2.92191 2.93274 2.08669 2.93708 2.09426 2.09741 2.86550 2.09588 2.08936 2.86213 2.08576 2.09409 2.56913 2.08478 2.85869 2.08124 2.08752 2.09347 2.09332 1.86576 1.91128 1.94774 1.93190 1.81523 1.97557 1.89949 1.88557 1.95355 1.90848 1.90618 1.91083 1.91222 1.87071 1.97210 1.89219 1.89108 1.91081 1.92030 1.87463 1.97021 1.94925 1.89423 1.90604 1.87009 1.86957 2.18197 2.02728 2.07393 2.11828 1.95939 2.20540 2.18777 2.06424 2.03118 1.94686 1.94099 1.93964 1.88749 1.88490 1.86060 -1.20385 1.01327 3.03442 0.02474 -3.10180 -1.07607 1.04442 3.08644 3.01391 -1.14879 0.89324 0.91721 3.03769 -1.20346 -1.07177 3.05569 0.99858 1.12990 -1.02582 -3.08294 -3.04867 1.07879 -0.97832 -1.23355 2.92834 0.89899 2.93050 0.80921 -1.22015 0.88363 -1.23766 3.01617 2.00079 -1.13439 -2.17165 0.97636 -0.11530 3.03271 -2.70800 0.44955 -0.52857 2.62898 1.49083 -1.63480 3.13855 -0.00130 -0.00962 3.13372 0.00628 2.11504 -2.09826 -3.13703 -1.02826 1.04163 0.00002 0.00002 -0.00008 -0.00001 0.00010 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 -0.00017 0.00001 0.00001 0.00010 0.00002 0.00000 0.00007 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00027 0.00009 -0.00009 0.00006 0.00005 0.00000 0.00002 -0.00004 -0.00008 -0.00003 0.00011 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00003 0.00002 0.00017 -0.00013 0.00015 0.00008 -0.00018 -0.00010 -0.00005 0.00001 0.00003 0.00003 0.00009 -0.00013 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00016 0.00014 0.00015 -0.00013 0.00022 -0.00109 -0.00113 -0.00107 -0.00110 -0.00114 -0.00108 -0.00107 -0.00111 -0.00105 -0.00018 -0.00031 -0.00020 -0.00025 -0.00038 -0.00027 -0.00025 -0.00038 -0.00027 -0.00104 -0.00105 -0.00106 -0.00097 -0.00098 -0.00098 -0.00097 -0.00099 -0.00099 0.00094 0.00086 0.00096 0.00088 0.00100 0.00092 -0.00070 -0.00033 -0.00069 -0.00032 -0.00086 -0.00050 -0.00013 -0.00004 -0.00005 0.00004 0.00050 0.00051 0.00052 0.00041 0.00042 0.00043 0.00000 0.00001 -0.00011 -0.00001 0.00010 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00019 0.00000 0.00004 -0.00004 0.00004 0.00001 0.00003 -0.00007 -0.00006 -0.00002 0.00004 0.00006 0.00001 -0.00003 0.00004 -0.00006 0.00006 -0.00012 0.00011 -0.00003 -0.00022 0.00009 -0.00007 0.00004 0.00009 0.00008 0.00011 -0.00008 -0.00002 0.00005 0.00004 -0.00010 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00013 -0.00012 -0.00021 -0.00005 0.00001 -0.00047 -0.00044 -0.00046 -0.00045 -0.00043 -0.00045 -0.00039 -0.00036 -0.00038 -0.00033 -0.00029 -0.00040 -0.00031 -0.00027 -0.00037 -0.00032 -0.00027 -0.00038 -0.00065 -0.00048 -0.00045 -0.00063 -0.00046 -0.00042 -0.00064 -0.00047 -0.00043 0.00133 0.00116 0.00119 0.00103 0.00115 0.00099 0.00051 0.00057 0.00050 0.00056 0.00066 0.00072 -0.00018 -0.00017 -0.00002 0.00000 0.00036 0.00039 0.00039 0.00035 0.00038 0.00037 0.00006 0.00007 -0.00028 -0.00001 0.00011 0.00004 -0.00002 0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00008 0.00008 -0.00005 0.00002 0.00008 0.00000 0.00006 -0.00011 -0.00015 -0.00005 0.00015 0.00009 -0.00003 -0.00002 0.00002 -0.00004 0.00000 -0.00011 0.00014 -0.00001 -0.00005 -0.00004 0.00008 0.00011 -0.00009 -0.00002 0.00006 -0.00007 0.00001 0.00009 0.00014 -0.00023 0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00018 0.00023 -0.00156 -0.00157 -0.00154 -0.00155 -0.00157 -0.00153 -0.00145 -0.00147 -0.00143 -0.00051 -0.00060 -0.00060 -0.00056 -0.00065 -0.00065 -0.00056 -0.00065 -0.00065 -0.00169 -0.00154 -0.00150 -0.00159 -0.00144 -0.00141 -0.00161 -0.00146 -0.00142 0.00227 0.00202 0.00215 0.00191 0.00215 0.00191 -0.00019 0.00024 -0.00018 0.00024 -0.00020 0.00022 -0.00032 -0.00021 -0.00007 0.00004 0.00087 0.00090 0.00091 0.00076 0.00080 0.00080 2.78147 1.88412 2.63622 1.88367 2.37681 2.92196 2.93272 2.08673 2.93711 2.09423 2.09743 2.86548 2.09591 2.08938 2.86212 2.08580 2.09413 2.56912 2.08479 2.85870 2.08126 2.08753 2.09347 2.09333 1.86568 1.91137 1.94770 1.93193 1.81531 1.97557 1.89955 1.88546 1.95341 1.90843 1.90633 1.91092 1.91220 1.87069 1.97212 1.89215 1.89108 1.91070 1.92043 1.87462 1.97016 1.94921 1.89431 1.90616 1.87000 1.86955 2.18203 2.02721 2.07393 2.11837 1.95953 2.20517 2.18780 2.06426 2.03113 1.94685 1.94100 1.93961 1.88752 1.88489 1.86061 -1.20381 1.01328 3.03436 0.02457 -3.10157 -1.07763 1.04284 3.08491 3.01235 -1.15036 0.89171 0.91575 3.03623 -1.20489 -1.07228 3.05509 0.99797 1.12934 -1.02647 -3.08359 -3.04923 1.07815 -0.97897 -1.23524 2.92681 0.89748 2.92891 0.80777 -1.22155 0.88202 -1.23911 3.01475 2.00305 -1.13237 -2.16949 0.97827 -0.11314 3.03462 -2.70819 0.44978 -0.52875 2.62922 1.49063 -1.63458 3.13823 -0.00151 -0.00969 3.13375 0.00714 2.11594 -2.09735 -3.13626 -1.02747 1.04243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000015 0.008561 0.002582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.370594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 4 20 9 25 9 5 7 12 6 13 14 8 15 16 9 17 18 10 19 11 21 22 23 24 1.4719 0.997 1.3952 0.9968 1.2577 1.5462 1.5519 1.1042 1.5542 1.1082 1.1099 1.5164 1.1091 1.1056 1.5146 1.1037 1.1081 1.3595 1.1032 1.5128 1.1013 1.1047 1.1078 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 9 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 15 4 4 4 9 9 17 6 6 10 2 2 3 8 8 11 10 10 10 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 25 5 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 19 3 7 7 11 21 21 22 23 24 23 24 24 106.9002 109.5083 111.5975 110.6899 104.0052 113.1916 108.8326 108.0354 111.9304 109.3477 109.2161 109.4824 109.5623 107.1838 112.9932 108.4145 108.3507 109.4812 110.0248 107.4085 112.8847 111.6837 108.5314 109.2082 107.1484 107.1187 125.0175 116.1543 118.8272 121.3686 112.2647 126.3604 125.3498 118.2722 116.3779 111.5466 111.2103 111.1331 108.1453 107.9969 106.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 25 25 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16 16 4 4 17 17 18 18 6 6 19 19 8 8 8 21 21 1 1 1 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 4 9 9 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 5 7 12 3 7 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 8 15 16 8 15 16 8 15 16 10 19 10 19 10 19 2 3 2 3 2 3 11 21 11 21 22 23 24 22 23 -68.9755 58.0558 173.8594 1.4176 -177.7201 -61.6543 59.8407 176.8402 172.6841 -65.8209 51.1787 52.552 174.047 -68.9534 -61.4079 175.0781 57.2142 64.7385 -58.7754 -176.6394 -174.6758 61.8103 -56.0537 -70.6773 167.7817 51.5081 167.9052 46.3642 -69.9093 50.6285 -70.9125 172.814 114.6367 -64.9957 -124.4261 55.9416 -6.606 173.7617 -155.1572 25.7571 -30.2848 150.6295 85.4185 -93.6672 179.8258 -0.0746 -0.5509 179.5487 0.3596 121.1828 -120.2212 -179.7383 -58.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 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0.03008 -0.10044 0.07059 0.03541 0.00047 0.05378 -0.00730 0.07116 0.00367 -0.18058 0.12924 -0.05044 -0.14076 -0.15204 0.18236 -0.12326 0.17886 0.44152 0.37467 0.17480 0.11874 -0.00788 -0.31063 -0.20186 -0.06046 0.66132 -0.46474 0.03155 -0.64610 -0.09307 0.25107 -0.05876 -0.21718 0.04935 0.03112 -0.12470 0.06177 -0.14352 -0.18600 -0.07258 -0.03382 0.04713 -0.49726 0.25723 0.22879 -0.01205 0.00717 0.00770 -0.00060 0.00107 0.00123 -0.00078 -0.00031 -0.02578 0.00003 0.00885 0.00039 -0.00013 0.00009 -0.00038 0.00020 0.00141 0.00011 -0.00002 -0.00010 -0.00013 0.00003 0.00793 0.00605 -0.00733 -0.01243 -0.01955 -0.01890 0.03246 0.06492 0.06819 0.03367 -0.01323 -0.03070 0.00126 0.02018 -0.02115 0.03546 -0.03021 -0.03773 -0.03133 0.00231 0.01245 -0.02078 -0.10112 -0.02129 0.00046 0.00972 -0.00068 -0.00121 -0.00496 0.00421 0.04127 -0.02915 -0.01567 -0.01560 1.30474 -0.34295 -0.12799 0.42261 0.28292 -0.21898 0.30260 -0.13141 -0.10507 -0.28913 0.06847 -0.05888 -0.51915 -0.20973 -0.10661 -0.36232 -0.39439 0.07348 0.07799 -0.10395 -0.00738 -0.38072 -0.10497 0.06798 0.01771 0.13377 0.14129 0.22083 -0.46640 -0.00934 0.09049 0.17655 -0.16803 0.35099 0.20739 0.35479 0.28685 0.37436 -0.25790 0.16791 0.06782 0.15916 -0.15351 -0.01240 -0.12532 0.06101 -0.03884 0.01307 -0.02038 -0.05437 0.19444 0.08510 0.28816 -0.11310 -1.27380 -0.90421 -0.91042 -0.81530 0.35032 0.47809 -0.46400 -0.31697 -0.32443 0.40804 -0.22352 0.42643 0.16324 -0.24571 -0.09464 -0.31830 0.33531 -0.14001 0.06025 0.09228 -0.19900 -0.42178 -0.15534 -0.03227 0.11969 0.41031 -0.20874 -0.21698 -0.00214 -0.00448 -0.03544 0.02532 0.02537 -0.04712 -0.00195 -0.00179 -0.00406 -0.00929 -0.00207 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13228 0.85952 0.94151 0.91041 1.35232 0.98018 1.13503 0.52081 0.19554 0.38521 1.13230 0.85942 0.95404 0.85975 1.09479 1.16281 1.21866 0.30338 0.37831 0.43299 1.13250 0.85918 0.97713 0.83346 1.20419 1.12900 1.06224 0.40384 0.37167 0.23033 1.17440 0.81411 0.74324 0.55267 0.89899 0.84649 0.81834 0.06123 0.08099 0.06932 1.17426 0.81419 0.72725 0.61815 0.89245 0.86880 0.91726 0.11811 0.11987 0.16543 1.17423 0.81420 0.72525 0.65040 0.85646 0.93025 0.90433 0.07353 0.18723 0.16069 1.17420 0.81412 0.72909 0.64023 0.86927 0.93679 0.90525 0.06076 0.23557 0.17814 1.17444 0.81407 0.75662 0.45126 0.85738 0.86959 0.87139 0.11038 0.12793 0.16041 1.17460 0.81396 0.81074 0.20758 0.83950 0.76340 0.85755 0.12943 0.11143 0.10771 1.17444 0.81415 0.75935 0.45296 0.84957 0.86923 0.87553 0.09719 0.13595 0.14687 1.17419 0.81434 0.72908 0.69083 0.90511 0.92743 0.91064 0.17546 0.22070 0.19315 0.52399 0.24579 0.51717 0.24859 0.51673 0.28168 0.51681 0.27821 0.51451 0.24600 0.51118 0.25196 0.51263 0.25595 0.52290 0.24533 0.49979 0.15910 0.52103 0.23746 0.51473 0.26438 0.51297 0.26707 0.51247 0.26310 0.47849 0.14610 -0.0681 -0.3461 2.7222 2.7449 -62.8648 -61.6781 -70.1736 -5.3218 1.9371 4.7345 2.0407 3.2274 -5.2682 -5.3218 1.9371 4.7345 59.0573 13.8388 -2.6662 11.9208 -15.2666 3.1465 -4.3089 -2.5410 -0.2205 15.4705 -2543.1609 -340.3259 -273.4688 -127.5971 -3.2478 19.7853 -4.4918 12.6705 -7.1766 -522.0231 -553.3367 -110.2841 23.4144 -1.4680 6.7956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.384948 0.000000 2.864793 2.314112 0.000000 1.471860 3.750587 2.943225 0.000000 2.496500 4.183858 3.341474 1.546211 0.000000 3.032918 5.722078 4.604443 2.569337 1.554236 0.000000 2.487764 2.416962 2.476772 1.551939 2.586360 3.960996 0.000000 3.835184 6.556781 5.766794 3.178237 2.560511 1.516359 4.527731 0.000000 3.014075 1.395176 1.257697 2.555503 3.136235 4.599184 1.514576 5.520373 0.000000 4.115051 7.408315 6.515007 3.766560 3.611905 2.552171 5.166456 1.359526 6.293106 0.000000 5.420446 8.493189 7.839504 4.965210 4.915156 3.971075 6.203869 2.552747 7.476940 1.512751 0.000000 2.042634 4.551652 3.997402 1.104229 2.170803 2.739438 2.165404 2.784419 3.483004 3.098219 4.100968 0.000000 2.748828 3.876671 2.742931 2.180449 1.108233 2.189239 2.877448 3.496175 2.850032 4.560042 5.932189 3.084084 0.000000 3.442980 4.139527 3.899521 2.179981 1.109900 2.191512 2.760942 2.744344 3.402993 3.935644 5.021213 2.558832 1.785175 0.000000 3.948232 6.200830 5.075148 3.503651 2.175956 1.109091 4.754292 2.156657 5.172858 3.280068 4.597572 3.794301 2.419407 2.581179 0.000000 2.607785 6.038018 4.553487 2.726593 2.172586 1.105644 4.224110 2.161015 4.771489 2.679002 4.190387 2.939503 2.569303 3.089292 1.785016 0.000000 3.451260 2.493917 3.291519 2.211911 2.856327 4.257559 1.103738 4.610998 2.147593 5.354447 6.229880 2.536616 3.268172 2.579219 4.969302 4.761759 0.000000 2.703631 2.861195 2.996090 2.174781 3.524316 4.735322 1.108145 5.148477 2.124065 5.545679 6.466722 2.453337 3.874930 3.765217 5.635912 4.847637 1.779402 0.000000 4.651757 6.706772 6.250885 3.716112 2.939526 2.234102 4.831029 1.103219 5.849027 2.124093 2.779599 3.304861 3.875461 2.684915 2.557935 3.126541 4.659436 5.522492 0.000000 0.996996 3.988395 2.087790 2.003386 2.724987 3.444471 2.624583 4.511459 2.600905 4.948266 6.317262 2.864756 2.562847 3.690175 4.169120 3.012805 3.656514 2.944015 5.282545 0.000000 3.713820 7.521678 6.351649 3.776199 3.839940 2.764719 5.253424 2.116530 6.291318 1.101344 2.231995 3.198714 4.665072 4.425847 3.562026 2.429443 5.653350 5.523486 3.094032 4.550004 0.000000 5.970258 8.544607 8.135022 5.263412 5.047986 4.221994 6.369172 2.706260 7.657688 2.176270 1.104669 4.416683 6.086935 4.912298 4.721478 4.695030 6.206354 6.718547 2.470406 6.828924 3.139126 0.000000 5.462422 8.538180 7.978561 5.062958 5.334246 4.608526 6.174657 3.282199 7.543638 2.174464 1.107817 4.067063 6.387210 5.460862 5.390700 4.736790 6.216986 6.249797 3.555686 6.424667 2.600322 1.791587 0.000000 6.169778 9.482425 8.675720 5.875410 5.744308 4.602370 7.195203 3.276216 8.412708 2.173435 1.107738 5.069663 6.693930 5.923743 5.091253 4.687796 7.279956 7.459159 3.550903 7.042569 2.603606 1.789841 1.776427 0.000000 4.930489 0.996803 2.386646 4.486140 4.797628 6.301386 3.282994 7.276967 1.966971 8.164596 9.322264 5.380685 4.285538 4.828069 6.679106 6.552618 3.464628 3.701636 7.460708 4.359345 8.222845 9.399114 9.408507 10.279459 0.000000 2.5085899 0.4097124 0.4049897 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= 135 135 135 135 136 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4151 LenP2D= 14202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.880090771937 -537.865278329345 0.014812442592 -538.098017230121 -0.232738900776 -537.871105854734 0.226911375388 -538.179588956570 -0.308483101836 -538.209450588656 -0.029861632086 -538.210770190984 -0.001319602328 -538.210843390896 -0.000073199913 -538.210852829075 -0.000009438178 -538.210854786659 -0.000001957584 -538.211314566821 -0.000459780162 -538.211314822604 -0.000000255783 -538.211314761879 0.000000060725 -538.211314852766 -0.000000090887 -538.211314857431 -0.000000004665 -538.211314857913 -0.000000000482 -538.211314858050 -0.000000000137 -538.211314858046 0.000000000004 -538.211314858 18 5.362992525496e+02 -2.506745537607e+03 8.083114060854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67890083e-02 -1.36148545e-01 1.07099091e+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 25 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010461489 -0.001610096 -0.031746075 0.008791875 -0.024871011 0.022674489 0.014375062 0.016050181 -0.037106940 -0.000560231 -0.008519360 0.011380928 0.001569969 0.004800202 -0.004621357 -0.002478179 0.000901713 -0.002535543 0.009456645 -0.012321025 0.012867079 0.009736264 -0.005051316 -0.005401029 -0.025537801 0.011531897 0.015221696 -0.006130886 0.003658426 0.003205322 -0.002078388 0.001265392 0.000230806 -0.007230246 -0.004077930 0.011762560 0.007167489 -0.000754010 -0.003233574 0.001818913 -0.001897929 0.006978454 0.001617867 -0.008880718 -0.002101536 -0.000462075 0.004909106 -0.002554978 0.000679469 -0.002690064 0.004605039 -0.001650537 0.007694146 0.001624762 -0.001628804 -0.005021143 0.008580225 0.003160580 0.015571114 0.000509687 0.002503545 0.004109620 -0.007386507 -0.000099489 -0.004052518 0.004755628 -0.002527585 0.008718607 0.003003961 -0.008850377 0.002216002 -0.002063983 0.008818410 -0.001679287 -0.008649114 0.037106940 0.009943044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.232063228901 -538.232078813955 -0.000015585054 -538.232078526359 0.000000287596 -538.232078937282 -0.000000410923 -538.232078941819 -0.000000004537 -538.232078949939 -0.000000008120 -538.232078950073 -0.000000000134 -538.232078950105 -0.000000000032 -538.232078950109 -0.000000000004 -538.232078950 9 5.356004404236e+02 -2.485770136891e+03 7.981191043099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827404 -18.785464 -18.743470 -10.056228 -9.952798 -9.925398 -9.895389 -9.893339 -9.890452 -9.889379 -9.885456 -1.034600 -0.953780 -0.914295 -0.733888 -0.715872 -0.680818 -0.627449 -0.591634 -0.552687 -0.526950 -0.484019 -0.462214 -0.440259 -0.428561 -0.412478 -0.403668 -0.400671 -0.377378 -0.367350 -0.361280 -0.355331 -0.348954 -0.329146 -0.312137 -0.308938 -0.299855 -0.292687 -0.282023 -0.270793 -0.243231 -0.212807 -0.203714 -0.068403 -0.008853 0.025587 0.071300 0.088681 0.099918 0.111955 0.116454 0.122963 0.128227 0.138961 0.147892 0.151601 0.159525 0.162520 0.167046 0.175955 0.182204 0.191722 0.203461 0.204084 0.213474 0.235896 0.244584 0.262386 0.269454 0.276153 0.278520 0.318679 0.321610 0.337352 0.342474 0.344176 0.358095 0.369655 0.379304 0.386820 0.388540 0.399022 0.428137 0.438316 0.458552 0.465416 0.475057 0.495275 0.506661 0.521193 0.580053 0.589924 0.613262 0.617836 0.643977 0.664107 0.701518 0.732588 0.753656 0.801484 0.818404 0.828632 0.868252 0.877788 0.895804 0.925170 0.945111 0.950518 0.982710 1.016815 1.040123 1.056210 1.065370 1.071621 1.105176 1.118374 1.142927 1.155412 1.208065 1.276628 1.276808 1.340786 1.352702 1.395462 1.554753 1.668835 1.700503 22.348954 22.418368 22.513603 22.591618 22.621235 22.646038 22.674594 22.725263 41.434350 41.519007 41.523574 29.115918 29.117145 29.118511 15.958236 15.960710 15.954944 15.957412 15.957279 15.957068 15.957521 15.957133 2.508565 2.827314 2.520592 1.532863 1.503612 1.458756 1.569425 1.643267 1.679606 1.488951 1.155521 1.667171 1.312763 2.125997 1.368969 1.452908 1.165468 1.345556 1.354910 1.288645 1.091290 1.977611 1.375728 1.326339 1.224989 1.461504 2.206585 1.355762 1.995337 2.359509 2.141231 1.301600 2.276566 1.355315 1.570100 1.664804 1.400678 1.206139 1.151711 1.378874 1.396609 1.055982 1.678764 1.282906 1.083025 1.521707 1.340075 1.207085 1.261075 1.142947 1.528180 1.392272 1.467482 1.329018 1.838583 1.339133 1.268490 1.461736 1.211079 1.322425 1.461266 1.964606 1.253723 2.023884 1.865890 1.644656 2.010916 1.723550 1.813230 1.870695 1.622888 1.832089 2.171281 1.789659 3.142667 2.257831 1.988718 2.025351 1.617310 2.323853 2.665256 2.328708 2.845681 2.356720 2.324211 2.335211 2.689599 2.475691 2.761465 2.767939 2.777958 2.999877 3.013308 3.041089 3.036406 2.872694 2.697799 2.987770 2.971652 2.974818 2.564737 2.578210 2.535439 2.716124 2.661314 2.637273 2.807571 2.790996 2.646290 2.715328 2.741153 2.831949 2.795977 4.830012 5.035212 5.118431 57.406032 57.400337 57.411865 57.408360 57.393375 57.378189 57.379901 57.393577 105.854892 105.842835 105.848801 5.356004404236D+02 PT3853.500S 2017-07-18T06:31:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.412810 -0.396465 -0.203531 -0.059790 -0.415761 -0.476567 -0.543427 -0.193479 0.184098 -0.175242 -0.740925 0.230221 0.234243 0.201588 0.204980 0.239486 0.236852 0.231425 0.231777 0.341112 0.241519 0.220894 0.219957 0.224434 0.375409 0.00000 -9.92540 -9.89539 -9.89334 -9.89045 -9.88938 -9.88546 -1.03460 -0.95378 -0.91430 -0.73389 -0.71587 -0.68082 -0.62745 -0.59163 -0.55269 -0.52695 -0.48402 -0.46221 -0.44026 -0.42856 -0.41248 -0.40367 -0.40067 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85949 0.94421 0.91563 1.18194 1.18829 1.06837 0.39505 0.45305 0.31384 1.13238 0.85934 0.95668 0.88735 1.02954 1.22115 1.19186 0.24508 0.46571 0.41494 1.13253 0.85918 0.97349 0.86097 1.25862 1.07137 1.04851 0.44888 0.39906 0.21361 1.17447 0.81410 0.74046 0.56091 0.90210 0.84486 0.78526 0.11984 0.08552 0.05134 1.17432 0.81421 0.72557 0.62793 0.87994 0.86760 0.90755 0.10990 0.13088 0.19218 1.17427 0.81421 0.72397 0.66310 0.84655 0.93316 0.89021 0.06801 0.19683 0.14556 1.17423 0.81416 0.72765 0.65794 0.85190 0.93647 0.90721 0.07395 0.21961 0.15234 1.17448 0.81413 0.75643 0.46187 0.84661 0.88267 0.84441 0.11425 0.11545 0.16218 1.17474 0.81396 0.81451 0.24239 0.84539 0.71331 0.84725 0.09688 0.16391 0.07126 1.17449 0.81418 0.75818 0.47741 0.83815 0.88752 0.84404 0.10451 0.12232 0.14987 1.17423 0.81437 0.72683 0.70615 0.89538 0.92449 0.89944 0.17791 0.23005 0.18757 0.51707 0.23456 0.51263 0.26000 0.51235 0.29567 0.51165 0.28473 0.50946 0.25975 0.50583 0.24944 0.50207 0.22644 0.51594 0.26372 0.47495 0.16922 0.51469 0.25648 0.51054 0.27017 0.50751 0.27127 0.50720 0.26972 0.47153 0.14948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.452226 -0.404049 -0.266209 -0.078862 -0.430071 -0.455873 -0.515457 -0.172475 0.216396 -0.170679 -0.736411 0.248366 0.227375 0.191975 0.203622 0.230788 0.244727 0.271488 0.220347 0.355821 0.228829 0.219290 0.221221 0.223078 0.378989 0.00000 4.27434719e-01 -5.82905407e-01 7.74366226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0864 -1.4816 1.9682 2.6925 -57.9226 -68.2129 -69.2625 -2.8638 0.0570 2.1148 7.2100 -3.0802 -4.1298 -2.8638 0.0570 2.1148 76.1757 -7.2085 -13.2584 10.9124 -2.4680 6.5867 -4.4184 1.5436 1.2994 4.1818 -2569.4082 -330.1349 -349.8539 -99.9624 8.6135 21.4549 -3.0337 2.3636 -16.9725 -525.9625 -615.0932 -106.8788 -11.4697 1.3417 16.9310 0 -538.232079 4.767E-9 2.807E-5 5.3604849,-2.2900868,-3.0703981,-2.1291709,0.0423472,1.5722883 C01 [X(C8H14O3)] 0.4274347 -0.5829054 0.7743662 @ -0.000006197 0.000030230 -0.000006453 -0.000046940 0.000043700 -0.000055334 0.000004645 0.000034139 -0.000102717 0.000006785 -0.000037144 -0.000012836 0.000031843 -0.000014110 -0.000014732 -0.000028966 0.000042353 0.000033221 -0.000026081 0.000025226 -0.000035043 0.000004998 -0.000012709 -0.000015537 0.000039897 -0.000087359 0.000130611 0.000003164 -0.000013884 0.000006682 -0.000008697 0.000003822 0.000011525 -0.000002371 0.000011352 0.000023556 -0.000003511 -0.000005256 -0.000000688 0.000004442 -0.000004504 -0.000005121 -0.000001505 -0.000008377 -0.000011617 0.000006454 0.000007273 -0.000004070 0.000000025 -0.000008021 0.000017517 0.000010330 0.000009537 0.000007490 0.000005823 -0.000005742 0.000005010 0.000011157 -0.000006978 0.000000080 -0.000000500 0.000008806 0.000006072 0.000004348 -0.000011008 0.000010617 0.000000006 -0.000001910 0.000009426 -0.000002734 -0.000008026 0.000006832 -0.000006414 0.000008590 -0.000004491 144.0838 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000125297 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32395.inp" -scrdir="/scratch/" chk=000125297-Freq.chk nprocshared=8 mem=21GB #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 000125297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000066 0.072211 0.026510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.377159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.8185174038 138 320 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.384947 0.000000 2.864792 2.314112 0.000000 1.471860 3.750588 2.943225 0.000000 2.496500 4.183857 3.341474 1.546210 0.000000 3.032918 5.722078 4.604442 2.569336 1.554236 0.000000 2.487764 2.416961 2.476772 1.551940 2.586361 3.960996 0.000000 3.835184 6.556781 5.766794 3.178237 2.560511 1.516360 4.527731 0.000000 3.014075 1.395175 1.257697 2.555503 3.136235 4.599184 1.514576 5.520373 0.000000 4.115051 7.408315 6.515006 3.766560 3.611906 2.552172 5.166456 1.359527 6.293106 0.000000 5.420446 8.493188 7.839503 4.965210 4.915157 3.971076 6.203869 2.552747 7.476940 1.512751 0.000000 2.042634 4.551652 3.997401 1.104229 2.170803 2.739438 2.165404 2.784419 3.483004 3.098219 4.100968 0.000000 2.748828 3.876670 2.742930 2.180448 1.108232 2.189239 2.877449 3.496175 2.850032 4.560042 5.932189 3.084084 0.000000 3.442980 4.139527 3.899520 2.179980 1.109900 2.191512 2.760942 2.744343 3.402993 3.935644 5.021213 2.558832 1.785175 0.000000 3.948232 6.200830 5.075147 3.503650 2.175956 1.109091 4.754292 2.156657 5.172858 3.280068 4.597571 3.794301 2.419407 2.581179 0.000000 2.607785 6.038018 4.553486 2.726593 2.172586 1.105643 4.224111 2.161015 4.771489 2.679002 4.190386 2.939503 2.569303 3.089292 1.785015 0.000000 3.451260 2.493917 3.291519 2.211911 2.856327 4.257559 1.103738 4.610998 2.147593 5.354447 6.229880 2.536615 3.268172 2.579219 4.969302 4.761759 0.000000 2.703631 2.861194 2.996090 2.174781 3.524316 4.735322 1.108144 5.148477 2.124065 5.545680 6.466722 2.453337 3.874930 3.765217 5.635912 4.847637 1.779401 0.000000 4.651758 6.706773 6.250885 3.716112 2.939527 2.234103 4.831030 1.103219 5.849027 2.124093 2.779599 3.304861 3.875461 2.684915 2.557936 3.126541 4.659437 5.522493 0.000000 0.996995 3.988395 2.087790 2.003386 2.724986 3.444471 2.624583 4.511458 2.600906 4.948266 6.317262 2.864755 2.562848 3.690175 4.169120 3.012805 3.656514 2.944014 5.282545 0.000000 3.713820 7.521678 6.351648 3.776198 3.839940 2.764719 5.253424 2.116531 6.291317 1.101344 2.231995 3.198714 4.665072 4.425847 3.562025 2.429442 5.653350 5.523486 3.094032 4.550004 0.000000 5.970258 8.544607 8.135021 5.263411 5.047987 4.221994 6.369172 2.706260 7.657688 2.176270 1.104669 4.416682 6.086935 4.912297 4.721477 4.695029 6.206353 6.718547 2.470405 6.828923 3.139126 0.000000 5.462422 8.538179 7.978561 5.062958 5.334246 4.608526 6.174657 3.282200 7.543638 2.174464 1.107817 4.067063 6.387210 5.460862 5.390699 4.736790 6.216986 6.249797 3.555686 6.424666 2.600322 1.791587 0.000000 6.169779 9.482425 8.675719 5.875409 5.744309 4.602370 7.195203 3.276217 8.412708 2.173435 1.107738 5.069663 6.693931 5.923743 5.091252 4.687796 7.279955 7.459159 3.550903 7.042569 2.603606 1.789841 1.776427 0.000000 4.930489 0.996802 2.386647 4.486140 4.797628 6.301386 3.282993 7.276967 1.966970 8.164596 9.322264 5.380685 4.285538 4.828069 6.679106 6.552618 3.464628 3.701636 7.460709 4.359345 8.222844 9.399113 9.408506 10.279459 0.000000 C8H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,8,6,5,7,4,9,1,2,3/CRV:2.3,3.3,8.3,11.1/rA:25OOO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s8;s10;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5085896 0.4097124 0.4049897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4151 LenP2D= 14202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.928306489235 -537.920389827012 0.007916662223 -538.125286851999 -0.204897024987 -537.893157597397 0.232129254602 -538.202814692791 -0.309657095394 -538.230581672750 -0.027766979960 -538.231880104364 -0.001298431614 -538.231949296304 -0.000069191940 -538.231955539220 -0.000006242916 -538.232138352681 -0.000182813461 -538.232138396366 -0.000000043685 -538.232138466583 -0.000000070217 -538.232138511791 -0.000000045208 -538.232138515665 -0.000000003874 -538.232138515811 -0.000000000146 -538.232138515843 -0.000000000032 -538.232138515860 -0.000000000017 -538.232138516 17 5.356002966621e+02 -2.485769955345e+03 7.981190027631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.14D+02 5.65D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 6.39D+01 3.11D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.15D-01 4.41D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 2.44D-05 5.11D-04. 35 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.80D-09 4.81D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.74D-13 5.42D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.455 7.941 85.398 13.274 -1.224 83.695 163.683 15.273 154.218 33.626 -11.466 155.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.900S 2017-07-18T06:33:03.000+02:00 -18.82741 -18.78546 -18.74346 -10.05623 -9.95280 -9.92540 -9.89539 -9.89335 -9.89047 -9.88938 -9.88546 -1.03460 -0.95378 -0.91429 -0.73389 -0.71588 -0.68082 -0.62745 -0.59164 -0.55269 -0.52695 -0.48402 -0.46222 -0.44026 -0.42856 -0.41248 -0.40367 -0.40068 -0.37738 -0.36735 -0.36128 -0.35533 -0.34896 -0.32914 -0.31214 -0.30894 -0.29986 -0.29269 -0.28203 -0.27079 -0.24323 -0.21280 -0.20372 -0.06841 -0.00886 0.02559 0.07130 0.08868 0.09992 0.11195 0.11645 0.12296 0.12823 0.13896 0.14789 0.15160 0.15952 0.16251 0.16704 0.17596 0.18221 0.19172 0.20346 0.20408 0.21347 0.23590 0.24458 0.26239 0.26945 0.27613 0.27852 0.31869 0.32161 0.33736 0.34247 0.34418 0.35807 0.36964 0.37930 0.38683 0.38853 0.39902 0.42814 0.43832 0.45855 0.46542 0.47506 0.49528 0.50665 0.52120 0.58005 0.58992 0.61326 0.61783 0.64397 0.66411 0.70152 0.73259 0.75365 0.80147 0.81841 0.82862 0.86825 0.87779 0.89579 0.92516 0.94510 0.95052 0.98271 1.01680 1.04013 1.05622 1.06537 1.07162 1.10518 1.11838 1.14292 1.15542 1.20806 1.27662 1.27680 1.34078 1.35269 1.39545 1.55476 1.66884 1.70050 22.34895 22.41836 22.51360 22.59161 22.62123 22.64604 22.67459 22.72525 41.43435 41.51901 41.52358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.452226 -0.404043 -0.266210 -0.078718 -0.430132 -0.455921 -0.515620 -0.172520 0.216437 -0.170691 -0.736393 0.248351 0.227403 0.191970 0.203648 0.230818 0.244749 0.271511 0.220379 0.355808 0.228828 0.219293 0.221217 0.223079 0.378983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.096418 -0.025060 -0.266210 0.169633 -0.010760 -0.021455 0.000640 0.047859 0.216437 0.058137 -0.072804 0.00000 -4.31945478e-01 5.75083421e-01 -7.77800991e-01 1.20454649e+02 7.94053337e+00 8.53975806e+01 1.32743551e+01 -1.22378779e+00 8.36952608e+01 -12.1487 -0.0005 -0.0004 0.0009 5.1514 18.8219 32.3254 40.7394 46.0663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1731 40.6267 45.8244 85.5873 103.5102 171.8120 190.3780 198.0885 218.9733 283.7313 315.8648 336.8659 428.2999 451.4972 483.4299 504.3514 526.0382 562.2370 659.1568 700.8203 741.0016 788.4333 830.0271 858.2839 877.8175 942.8815 951.1196 980.0135 1004.2366 1025.3802 1044.9021 1062.4235 1088.4912 1089.8222 1116.5468 1179.6570 1189.8528 1228.4859 1233.0021 1282.0098 1286.2628 1298.6525 1312.9878 1334.6301 1357.1887 1365.9010 1393.9547 1397.3864 1424.4153 1454.8028 1459.9849 1461.7697 1473.0371 1638.9784 1688.9335 2963.7725 2966.4703 2977.7794 2999.4328 3025.5987 3037.7190 3044.9504 3050.9239 3064.0063 3069.5680 3074.1624 3093.1427 3462.4242 3500.5423 4.7474 5.1066 3.8708 2.4444 2.6256 2.3185 2.4634 2.1545 2.9141 2.2290 2.3953 6.5029 2.2391 2.8807 2.4572 1.9716 3.1685 1.1620 1.3591 3.8350 1.8270 2.2750 2.2785 2.4169 2.1985 1.5494 2.3142 1.0919 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