Gaussian 09 GINC-KIMIK2024 CBGUSER 000110857 EM64L-G09RevD.01 9-Aug-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 118.0697 0 1 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8901.inp" -scrdir="/scratch/" chk=000110857.chk nprocshared=4 mem=7GB #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 000110857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 23 7 24 4 5 14 8 9 10 6 11 12 7 13 15 16 17 18 19 20 21 22 1.4281 0.9724 1.4243 0.9724 1.4631 1.4385 1.0197 1.526 1.5254 1.0975 1.5276 1.0955 1.0983 1.5252 1.0967 1.0951 1.0939 1.0964 1.0962 1.0946 1.0958 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 3 8 8 9 3 3 3 6 6 11 1 1 1 5 5 7 2 2 2 6 6 15 4 4 4 17 17 18 4 4 4 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 5 14 14 8 9 10 9 10 10 6 11 12 11 12 12 5 7 13 7 13 13 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 107.5384 107.0082 111.6094 109.7267 110.1017 110.2837 109.4429 109.6923 111.0511 108.8203 107.498 112.8921 112.4296 110.4673 106.7073 108.2324 105.7483 109.5203 108.5 107.1723 113.1328 109.7528 108.5796 108.846 107.3473 109.1581 110.1354 112.2719 108.9546 110.2544 111.8427 112.4635 107.1579 106.071 108.7543 111.0849 110.7486 111.4757 107.5255 107.9965 107.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 5 5 5 14 14 14 4 4 4 14 14 14 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 5 5 5 13 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 7 13 6 15 16 8 9 10 8 9 10 6 11 12 6 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 7 13 1 7 13 1 7 13 2 15 16 2 15 16 2 15 16 -58.4313 177.6404 60.5717 -179.3718 -60.1827 57.7719 -58.5323 179.0172 61.3069 179.1404 56.6899 -61.0204 -178.5639 60.6458 -57.2246 -56.4522 -177.2425 64.8872 -168.2363 -49.1135 73.6077 -46.7361 72.3867 -164.8921 71.3989 -169.4783 -46.7571 -59.0547 -178.4734 61.4442 178.9541 59.5354 -60.547 60.0214 -59.3972 -179.4797 179.734 -59.0984 62.3378 -56.268 64.8996 -173.6641 57.137 178.3046 -60.2592 60.5697 -56.863 -178.4653 -61.1726 -178.6053 59.7924 176.7326 59.2998 -62.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3438 LenP2D= 12060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.76D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00291 0.00365 0.00425 0.00508 0.00621 0.00945 0.01254 0.02050 0.04372 0.04709 0.04770 0.05051 0.05465 0.05542 0.05595 0.05606 0.05642 0.05710 0.05963 0.06146 0.06459 0.07690 0.09431 0.11883 0.12686 0.12935 0.14292 0.15601 0.15914 0.15948 0.16009 0.16075 0.16310 0.16511 0.16817 0.17509 0.17786 0.18544 0.20449 0.22700 0.24494 0.26816 0.30086 0.30448 0.31110 0.33701 0.33760 0.33970 0.34020 0.34134 0.34147 0.34168 0.34202 0.34298 0.34464 0.34987 0.35320 0.36325 0.38350 0.40851 0.41582 0.44509 0.45234 0.52642 0.53075 RFO step: Lambda=-2.44895495D-08. 1 2 0.00085668 0.00000036 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.80298 1.87093 2.77303 1.87841 2.81532 2.78196 1.94088 2.92008 2.91437 2.11424 2.92294 2.08733 2.11685 2.90137 2.10019 2.09613 2.08046 2.09038 2.08877 2.08782 2.09269 2.08630 2.09002 1.91065 1.84533 2.04632 1.95549 1.96779 1.92689 1.89683 1.93071 1.93789 1.88714 1.88414 1.93878 1.90691 1.97170 1.87680 1.90048 1.86544 1.93115 1.82137 1.92359 1.96086 1.91147 1.91387 1.93136 1.93282 1.86214 1.91093 1.90701 1.91899 1.93011 1.91706 1.95106 1.89820 1.88824 1.87760 1.94664 1.93056 1.92014 1.88312 1.89231 1.88951 -0.80524 -2.91808 1.31151 -0.88892 1.23346 -2.96170 -1.31972 2.83409 0.76846 2.64808 0.51871 -1.54693 2.51921 0.45152 -1.62242 -1.45412 2.76137 0.68743 3.02880 -1.15916 0.92372 -1.14940 0.94582 3.02870 0.91449 3.00972 -1.19059 -1.09321 3.09403 1.00733 3.06732 0.97137 -1.11533 1.00161 -1.09434 3.10214 3.00981 -1.24540 0.88591 -1.18761 0.84036 2.97168 0.82765 2.85563 -1.29625 0.98232 -1.15291 3.02769 -1.11065 3.03731 0.93472 3.04258 0.90736 -1.19524 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00001 0.00002 -0.00004 0.00002 0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00001 -0.00014 -0.00003 0.00010 0.00000 -0.00004 -0.00004 -0.00003 0.00002 0.00005 0.00010 -0.00010 0.00001 -0.00009 0.00003 0.00000 -0.00001 0.00001 0.00010 -0.00003 -0.00006 0.00010 -0.00002 -0.00005 -0.00006 0.00009 -0.00007 -0.00009 0.00003 0.00005 -0.00003 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00055 -0.00066 -0.00059 0.00004 0.00003 -0.00010 0.00009 0.00008 0.00008 0.00029 0.00029 0.00029 -0.00091 -0.00102 -0.00106 -0.00117 -0.00128 -0.00132 -0.00002 -0.00011 0.00001 0.00002 -0.00007 0.00005 -0.00001 -0.00009 0.00002 0.00036 0.00035 0.00036 0.00026 0.00026 0.00026 0.00032 0.00031 0.00032 -0.00002 0.00002 -0.00001 0.00014 0.00018 0.00015 0.00013 0.00017 0.00014 0.00006 0.00006 0.00012 0.00002 0.00002 0.00008 0.00004 0.00004 0.00010 -0.00003 0.00000 -0.00005 -0.00003 0.00009 0.00012 0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00010 -0.00012 -0.00009 -0.00015 -0.00004 -0.00002 0.00011 -0.00007 -0.00002 0.00004 -0.00009 -0.00008 -0.00005 0.00007 0.00014 0.00002 0.00000 -0.00010 0.00002 0.00009 -0.00001 0.00000 0.00009 0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00007 -0.00011 -0.00007 -0.00021 -0.00020 -0.00024 0.00030 0.00042 0.00032 0.00075 0.00087 0.00076 -0.00040 -0.00038 -0.00032 -0.00082 -0.00080 -0.00074 -0.00010 -0.00012 -0.00008 -0.00019 -0.00022 -0.00018 -0.00019 -0.00021 -0.00017 0.00005 0.00009 0.00003 0.00016 0.00020 0.00014 0.00019 0.00023 0.00017 0.00038 0.00030 0.00036 0.00027 0.00020 0.00025 0.00040 0.00033 0.00038 0.00010 0.00005 0.00014 0.00011 0.00007 0.00016 0.00007 0.00003 0.00011 0.00005 0.00000 -0.00003 -0.00007 0.00011 0.00018 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00005 -0.00008 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00016 -0.00013 -0.00023 -0.00018 0.00006 -0.00002 0.00006 -0.00011 -0.00005 0.00006 -0.00004 0.00002 -0.00015 0.00008 0.00005 0.00005 0.00000 -0.00012 0.00003 0.00018 -0.00005 -0.00005 0.00020 -0.00002 -0.00004 -0.00010 0.00007 -0.00011 -0.00012 0.00005 0.00005 -0.00005 0.00000 0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00062 -0.00077 -0.00066 -0.00017 -0.00017 -0.00033 0.00039 0.00050 0.00040 0.00104 0.00115 0.00105 -0.00131 -0.00140 -0.00138 -0.00199 -0.00208 -0.00206 -0.00012 -0.00023 -0.00007 -0.00018 -0.00028 -0.00013 -0.00020 -0.00031 -0.00015 0.00040 0.00044 0.00039 0.00041 0.00045 0.00040 0.00050 0.00054 0.00049 0.00035 0.00032 0.00034 0.00041 0.00037 0.00040 0.00053 0.00050 0.00052 0.00016 0.00012 0.00026 0.00014 0.00009 0.00024 0.00011 0.00007 0.00022 2.80303 1.87093 2.77301 1.87834 2.81543 2.78214 1.94090 2.92006 2.91437 2.11425 2.92289 2.08733 2.11681 2.90130 2.10020 2.09616 2.08044 2.09040 2.08877 2.08782 2.09270 2.08631 2.09001 1.91061 1.84549 2.04619 1.95526 1.96762 1.92695 1.89681 1.93078 1.93778 1.88709 1.88421 1.93875 1.90693 1.97156 1.87688 1.90053 1.86548 1.93115 1.82126 1.92362 1.96104 1.91143 1.91381 1.93155 1.93280 1.86210 1.91083 1.90708 1.91889 1.93000 1.91711 1.95111 1.89814 1.88824 1.87768 1.94664 1.93055 1.92013 1.88310 1.89231 1.88957 -0.80586 -2.91885 1.31086 -0.88909 1.23329 -2.96204 -1.31933 2.83459 0.76886 2.64912 0.51986 -1.54588 2.51790 0.45012 -1.62380 -1.45611 2.75930 0.68537 3.02868 -1.15939 0.92365 -1.14958 0.94554 3.02857 0.91429 3.00941 -1.19074 -1.09280 3.09447 1.00772 3.06773 0.97182 -1.11494 1.00211 -1.09380 3.10263 3.01016 -1.24508 0.88625 -1.18721 0.84074 2.97207 0.82818 2.85612 -1.29573 0.98248 -1.15279 3.02795 -1.11052 3.03740 0.93496 3.04269 0.90742 -1.19502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.003302 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.436021e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 6 23 7 24 4 5 14 8 9 10 6 11 12 7 13 15 16 17 18 19 20 21 22 1.4833 0.9901 1.4674 0.994 1.4898 1.4722 1.0271 1.5452 1.5422 1.1188 1.5468 1.1046 1.1202 1.5353 1.1114 1.1092 1.1009 1.1062 1.1053 1.1048 1.1074 1.104 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 4 4 5 3 3 3 8 8 9 3 3 3 6 6 11 1 1 1 5 5 7 2 2 2 6 6 15 4 4 4 17 17 18 4 4 4 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 24 5 14 14 8 9 10 9 10 10 6 11 12 11 12 12 5 7 13 7 13 13 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 109.4724 105.7298 117.2454 112.0411 112.7463 110.4026 108.6804 110.6217 111.0329 108.1251 107.9535 111.0841 109.2577 112.9703 107.5325 108.8894 106.8816 110.6468 104.357 110.2136 112.3491 109.5194 109.6565 110.6587 110.7421 106.6929 109.4881 109.2636 109.9502 110.5872 109.8396 111.7875 108.7586 108.1881 107.5787 111.5343 110.6132 110.016 107.8949 108.4215 108.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 5 5 5 14 14 14 4 4 4 14 14 14 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 5 5 5 13 13 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 7 13 6 15 16 8 9 10 8 9 10 6 11 12 6 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 7 13 1 7 13 1 7 13 2 15 16 2 15 16 2 15 -46.1366 -167.1938 75.1442 -50.9314 70.6721 -169.693 -75.6145 162.3816 44.0293 151.7237 29.7198 -88.6326 144.34 25.8702 -92.9579 -83.3152 158.215 39.3869 173.5373 -66.415 52.9251 -65.856 54.1917 173.5318 52.3967 172.4443 -68.2156 -62.636 177.2747 57.7156 175.7444 55.6551 -63.904 57.388 -62.7012 177.7396 172.4494 -71.3561 50.759 -68.0452 48.1493 170.2644 47.4208 163.6153 -74.2696 56.2827 -66.0567 173.4737 -63.6356 174.025 53.5554 174.327 51.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 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-0.13487 0.06161 0.10610 -0.35551 0.02656 0.30173 0.19977 0.08458 -0.11742 -0.05138 0.01901 0.01473 -0.01959 -0.02258 -0.00826 0.00348 -0.03823 0.00964 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85949 0.94408 0.91139 1.18026 1.06510 1.21626 0.43399 0.26020 0.41242 1.13229 0.85954 0.94262 0.90680 1.34547 1.00818 1.10962 0.52127 0.21962 0.39151 1.15935 0.83093 0.83644 0.77686 0.92111 1.20120 0.93958 0.08342 0.41661 0.11379 1.17434 0.81418 0.73630 0.50812 0.81156 0.92169 0.86947 -0.00388 0.14488 0.04024 1.17424 0.81419 0.73258 0.62695 0.84406 0.92430 0.90755 0.03020 0.17816 0.17676 1.17438 0.81403 0.74421 0.54259 0.81990 0.90297 0.84984 0.05300 0.13972 0.05663 1.17433 0.81421 0.74859 0.59208 0.96732 0.84865 0.80420 0.18797 0.10178 0.09532 1.17422 0.81430 0.72814 0.67538 0.92685 0.91316 0.88756 0.22738 0.21546 0.16322 1.17423 0.81426 0.72756 0.68167 0.89957 0.92341 0.90036 0.19295 0.22221 0.18825 0.52513 0.29022 0.51490 0.20888 0.52367 0.30851 0.52524 0.30108 0.51539 0.25564 0.52211 0.27501 0.51874 0.27838 0.51416 0.27480 0.51008 0.24961 0.51750 0.25395 0.51634 0.28071 0.51447 0.27531 0.51179 0.25738 0.50121 0.16610 0.50143 0.15281 1.5735 1.2328 2.0626 2.8722 -61.5009 -47.8883 -56.3967 2.5195 -5.4542 -1.7230 -6.2389 7.3737 -1.1348 2.5195 -5.4542 -1.7230 7.6468 -6.3559 2.6134 -28.7817 -9.8911 11.5066 -4.7887 4.3252 0.2977 8.2016 -1654.8258 -248.1818 -290.3185 40.3343 -36.5935 18.7000 -11.1589 10.8301 3.6501 -272.2203 -319.7688 -100.9845 -10.9850 8.0420 -0.8773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760470 0.000000 3.788140 3.811745 0.000000 4.971660 4.436238 1.489803 0.000000 2.492084 3.027078 1.472151 2.528806 0.000000 1.483273 2.469885 2.489569 3.780319 1.546753 0.000000 2.384692 1.467427 3.119696 4.120692 2.560418 1.535341 0.000000 5.282310 3.888599 2.492465 1.545241 3.189350 4.139467 3.919330 0.000000 6.238781 5.796386 2.463684 1.542218 3.815209 4.935595 5.276258 2.544959 0.000000 5.147116 4.838564 2.155301 1.118807 2.716813 4.193733 4.731475 2.171441 2.166539 0.000000 2.777554 2.575243 2.111853 2.588246 1.104566 2.154498 2.682896 2.817494 4.086718 2.585941 0.000000 2.641175 3.910821 2.170065 3.110324 1.120190 2.183835 3.499096 4.042967 4.264167 2.967761 1.787041 0.000000 2.138786 3.424992 2.674842 4.134990 2.185481 1.111371 2.177240 4.703927 5.009062 4.660840 3.073705 2.611585 0.000000 4.186322 4.672316 1.027070 2.103049 2.095552 2.923310 3.779696 3.355514 2.497600 2.665483 2.967774 2.402176 2.731705 0.000000 2.665719 2.129946 4.054784 5.151002 3.511879 2.173468 1.109226 4.949818 6.200137 5.804710 3.735615 4.333339 2.456785 4.566405 0.000000 3.353920 2.072076 2.754039 3.583626 2.746621 2.164404 1.100934 3.253048 4.564189 4.391701 2.899619 3.818162 2.557609 3.437833 1.809912 0.000000 6.251063 4.751602 3.451914 2.193972 4.130212 5.188894 4.961666 1.106181 2.848461 2.463316 3.633950 4.862653 5.784956 4.233877 5.992839 4.309785 0.000000 5.581245 3.995991 2.796675 2.183776 3.677605 4.305871 3.821131 1.105329 2.742609 3.090187 3.491230 4.650956 4.720584 3.555561 4.716070 2.920285 1.797716 0.000000 4.627702 2.975329 2.720130 2.208109 2.881741 3.684869 3.330379 1.104829 3.514751 2.584363 2.211462 3.788655 4.460654 3.722077 4.386173 2.891455 1.790877 1.783268 0.000000 6.428485 6.437766 2.757046 2.204211 4.033918 5.193421 5.805374 3.517245 1.107404 2.504514 4.487504 4.216918 5.122753 2.402734 6.690937 5.207211 3.835856 3.789567 4.381005 0.000000 7.131668 6.442811 3.431009 2.190011 4.677226 5.871681 6.100306 2.764777 1.104020 2.524058 4.753396 5.114610 6.042452 3.574072 7.061733 5.351088 2.620899 3.021316 3.814733 1.787888 0.000000 6.395019 5.819780 2.693541 2.183872 4.150930 4.978316 5.129591 2.822941 1.105989 3.091311 4.524654 4.755413 4.908854 2.655915 5.932258 4.273229 3.271869 2.567607 3.800829 1.795446 1.790889 0.000000 0.990053 3.594474 3.936791 5.099461 2.580187 2.039454 3.256531 5.635028 6.331458 5.104338 2.954376 2.290765 2.507582 4.196501 3.612910 4.124599 6.551990 6.061595 5.048784 6.371228 7.226412 6.610336 0.000000 2.257423 0.994014 4.285744 5.010508 3.203626 2.537440 1.982999 4.635705 6.434825 5.254924 2.753140 3.858669 3.540155 5.078620 2.422881 2.868494 5.470467 4.875268 3.681193 6.970986 7.112974 6.549247 3.055763 0.000000 2.7336537 0.8095507 0.6956760 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3438 LenP2D= 12085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.52D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -441.947727339828 -441.999211754768 -0.051484414940 -442.207419373594 -0.208207618826 -442.214425157006 -0.007005783412 -442.217142141860 -0.002716984854 -442.217188175739 -0.000046033879 -442.217194737390 -0.000006561651 -442.217293954703 -0.000099217313 -442.217294036888 -0.000000082184 -442.217294084272 -0.000000047384 -442.217294098075 -0.000000013803 -442.217294099211 -0.000000001135 -442.217294099239 -0.000000000028 -442.217294099246 -0.000000000007 -442.217294099 14 4.407417249332e+02 -2.034042134500e+03 6.510737265108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27417852. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.19048230e-01 4.85020331e-01 8.11474557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024277895 -0.005373853 -0.012278302 0.006615393 -0.006102773 -0.028771721 0.002575591 -0.012274336 0.005292367 0.008620827 -0.012155517 0.003227843 -0.017466800 -0.000271764 -0.005841884 0.009208570 -0.010245417 0.011123202 -0.006634409 0.007492851 0.006920082 0.006525553 -0.001193926 -0.008096706 0.003939749 -0.001152806 0.001681309 0.004603826 0.013941174 -0.006487407 0.000913845 -0.006500339 -0.000257264 -0.000674056 0.017614571 -0.006197828 0.004922459 0.001963293 0.015248831 0.000289813 0.002644883 0.011115476 -0.008448319 0.008534166 0.009485252 0.010044475 0.005751295 0.009248105 0.006601519 0.000276408 -0.001161036 -0.003934567 -0.003838729 0.003166929 -0.004373253 0.001523324 -0.004023470 0.000125655 0.003540036 0.007067519 0.005847108 0.001357636 -0.002511878 -0.002749146 -0.005353055 0.000650374 0.001294130 0.015382090 -0.007011127 -0.003570067 -0.015559212 -0.001588664 0.028771721 0.008603735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.241608096712 -442.241673775115 -0.000065678403 -442.241673397336 0.000000377780 -442.241710526069 -0.000037128733 -442.241710521719 0.000000004350 -442.241710642175 -0.000000120456 -442.241710652293 -0.000000010118 -442.241710652833 -0.000000000540 -442.241710652860 -0.000000000028 -442.241710652870 -0.000000000010 -442.241710653 10 4.400518688916e+02 -2.025298418562e+03 6.470504499789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27418278. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.767705 -18.742316 -13.980180 -9.949404 -9.928705 -9.928447 -9.922098 -9.885683 -9.871304 -0.937399 -0.904812 -0.822383 -0.704886 -0.664732 -0.614370 -0.597568 -0.533212 -0.515310 -0.460859 -0.437765 -0.432991 -0.413632 -0.404739 -0.390622 -0.350416 -0.341762 -0.339990 -0.332912 -0.328980 -0.316968 -0.298003 -0.292673 -0.282807 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6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85951 0.94170 0.91926 1.13006 1.02392 1.28304 0.42869 0.26359 0.49710 1.13236 0.85950 0.94620 0.90885 1.20231 1.23080 1.00254 0.41109 0.46303 0.29246 1.15932 0.83109 0.82622 0.76461 0.92051 1.16640 0.96662 0.11597 0.39368 0.18829 1.17442 0.81423 0.73625 0.52970 0.80198 0.89620 0.86547 0.01652 0.12660 0.07466 1.17433 0.81424 0.73184 0.63705 0.81892 0.90630 0.90940 0.05233 0.21515 0.17191 1.17452 0.81403 0.75152 0.52753 0.75417 0.87078 0.89896 0.03289 0.06806 0.17320 1.17440 0.81421 0.74507 0.61044 0.97389 0.88764 0.72859 0.22002 0.10928 0.05293 1.17427 0.81432 0.72752 0.67705 0.92423 0.86745 0.91236 0.22034 0.13445 0.20970 1.17426 0.81431 0.72522 0.69696 0.89009 0.91756 0.89901 0.18094 0.21865 0.20345 0.51664 0.29391 0.51101 0.24841 0.51375 0.29775 0.51576 0.29495 0.50725 0.23724 0.51450 0.27700 0.51184 0.26104 0.51023 0.29236 0.50896 0.28081 0.50994 0.24670 0.51126 0.28213 0.50998 0.26995 0.50828 0.26827 0.48741 0.17311 0.48026 0.16649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.479223 -0.449141 -0.332723 -0.036031 -0.431450 -0.065645 -0.316470 -0.661683 -0.720449 0.189449 0.240588 0.188499 0.189288 0.255509 0.208497 0.227121 0.197412 0.210236 0.243357 0.206603 0.220064 0.223457 0.339483 0.353250 0.00000 5.72338151e-01 1.28865967e+00 4.61107783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4547 3.2754 1.1720 3.7707 -58.3968 -55.6954 -56.3572 -3.3886 -0.5919 -1.8834 -1.5803 1.1211 0.4593 -3.3886 -0.5919 -1.8834 -0.0312 23.5930 0.5088 -10.0196 4.5988 -4.8443 -8.6282 5.3012 8.4666 6.9593 -1626.1218 -373.9479 -234.4870 7.3981 -22.4414 -41.4844 -64.3363 -25.7772 -47.3129 -313.2806 -290.9428 -107.7393 -22.3722 -13.9788 1.3914 0 -442.2417107 3.45E-9 1.897E-5 -1.1749368,0.8334902,0.3414467,-2.5193683,-0.4400857,-1.4002358 C01 [X(C6H15N1O2)] 0.5723382 1.2886597 0.4611078 @ -0.000008536 -0.000011096 0.000007710 -0.000024528 0.000017280 0.000023700 -0.000004103 -0.000057014 0.000069207 0.000023887 0.000024377 -0.000026751 -0.000068503 0.000030713 -0.000028321 0.000032442 -0.000017160 -0.000000802 0.000013729 0.000023888 -0.000047989 -0.000011413 0.000003507 0.000009023 -0.000005733 -0.000018323 0.000003421 0.000002075 -0.000002857 -0.000000755 0.000007467 0.000003910 -0.000002748 0.000008860 -0.000000831 0.000009646 -0.000000260 -0.000003431 0.000004221 0.000008184 0.000027697 -0.000006338 -0.000003415 -0.000006746 0.000007138 -0.000011930 -0.000008453 -0.000003314 0.000004178 0.000006810 -0.000004460 0.000008076 0.000000143 -0.000005824 0.000002366 0.000006046 -0.000003344 -0.000001387 -0.000000759 0.000001156 0.000002622 0.000006888 -0.000004878 -0.000000053 0.000001227 -0.000004016 0.000005038 -0.000003684 0.000002511 0.000020936 -0.000022132 0.000001808 118.0697 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000110857 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20968.inp" -scrdir="/scratch/" chk=000110857-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 000110857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000174 0.000042 0.035683 0.010654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.430992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.9544051651 120 276 120 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760470 0.000000 3.788140 3.811745 0.000000 4.971660 4.436239 1.489802 0.000000 2.492083 3.027078 1.472151 2.528807 0.000000 1.483273 2.469885 2.489570 3.780320 1.546753 0.000000 2.384693 1.467426 3.119696 4.120692 2.560418 1.535341 0.000000 5.282310 3.888599 2.492464 1.545242 3.189349 4.139467 3.919329 0.000000 6.238781 5.796386 2.463684 1.542218 3.815210 4.935596 5.276258 2.544959 0.000000 5.147116 4.838564 2.155301 1.118807 2.716813 4.193734 4.731475 2.171440 2.166539 0.000000 2.777554 2.575243 2.111852 2.588246 1.104565 2.154499 2.682896 2.817494 4.086718 2.585941 0.000000 2.641174 3.910821 2.170065 3.110324 1.120190 2.183836 3.499096 4.042966 4.264168 2.967761 1.787041 0.000000 2.138786 3.424992 2.674842 4.134990 2.185481 1.111371 2.177240 4.703926 5.009062 4.660840 3.073704 2.611585 0.000000 4.186321 4.672317 1.027070 2.103050 2.095552 2.923310 3.779696 3.355514 2.497601 2.665483 2.967773 2.402175 2.731705 0.000000 2.665718 2.129945 4.054785 5.151002 3.511878 2.173467 1.109226 4.949817 6.200137 5.804709 3.735615 4.333339 2.456785 4.566405 0.000000 3.353920 2.072076 2.754040 3.583627 2.746621 2.164404 1.100934 3.253047 4.564189 4.391701 2.899619 3.818162 2.557609 3.437833 1.809912 0.000000 6.251062 4.751601 3.451914 2.193972 4.130211 5.188894 4.961665 1.106181 2.848461 2.463315 3.633949 4.862652 5.784955 4.233877 5.992839 4.309785 0.000000 5.581245 3.995992 2.796675 2.183776 3.677605 4.305871 3.821130 1.105329 2.742609 3.090187 3.491231 4.650956 4.720584 3.555561 4.716070 2.920285 1.797716 0.000000 4.627702 2.975329 2.720129 2.208110 2.881740 3.684869 3.330378 1.104829 3.514751 2.584363 2.211462 3.788655 4.460653 3.722076 4.386172 2.891454 1.790876 1.783268 0.000000 6.428485 6.437766 2.757046 2.204210 4.033918 5.193422 5.805374 3.517246 1.107404 2.504514 4.487504 4.216918 5.122753 2.402735 6.690937 5.207212 3.835856 3.789567 4.381005 0.000000 7.131668 6.442810 3.431009 2.190010 4.677226 5.871681 6.100306 2.764776 1.104020 2.524058 4.753395 5.114609 6.042451 3.574072 7.061733 5.351087 2.620898 3.021315 3.814732 1.787888 0.000000 6.395019 5.819780 2.693541 2.183871 4.150930 4.978316 5.129591 2.822940 1.105988 3.091310 4.524653 4.755413 4.908854 2.655915 5.932258 4.273229 3.271869 2.567607 3.800828 1.795446 1.790888 0.000000 0.990053 3.594473 3.936791 5.099461 2.580187 2.039454 3.256531 5.635028 6.331459 5.104338 2.954376 2.290765 2.507582 4.196500 3.612909 4.124599 6.551990 6.061595 5.048784 6.371228 7.226412 6.610336 0.000000 2.257424 0.994014 4.285744 5.010508 3.203626 2.537440 1.982998 4.635704 6.434826 5.254924 2.753140 3.858669 3.540155 5.078619 2.422880 2.868493 5.470466 4.875268 3.681193 6.970986 7.112974 6.549247 3.055763 0.000000 C6H15NO2 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 0 118.0697 AuxInfo=1/0/N:8,9,5,7,4,6,3,2,1/E:(1,2)/rA:24OONCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s2s6;s4;s4;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7336540 0.8095507 0.6956760 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3438 LenP2D= 12085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.52D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.001928798257 -442.052766649483 -0.050837851226 -442.231505143937 -0.178738494454 -442.238782987219 -0.007277843282 -442.241693548859 -0.002910561640 -442.241749518237 -0.000055969379 -442.241755859873 -0.000006341636 -442.241690731662 0.000065128212 -442.241690789977 -0.000000058315 -442.241690833288 -0.000000043312 -442.241690843536 -0.000000010248 -442.241690845163 -0.000000001627 -442.241690845190 -0.000000000027 -442.241690845183 0.000000000007 -442.241690845 14 4.400519457377e+02 -2.025298585189e+03 6.470505434407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27418482. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27419578. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.09D-15 1.33D-09 XBig12= 7.17D+01 2.13D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 5.12D+00 3.52D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 9.51D-03 1.44D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 1.66D-06 1.33D-04. 27 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 6.93D-11 1.78D-06. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 4.06D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.459 -2.654 77.789 -2.433 0.635 70.988 127.895 -4.508 120.411 -6.170 -0.978 117.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.500S Wed Aug 9 19:17:10 2017 -18.76771 -18.74230 -13.98018 -9.94941 -9.92870 -9.92844 -9.92210 -9.88568 -9.87131 -0.93740 -0.90481 -0.82238 -0.70489 -0.66473 -0.61437 -0.59757 -0.53321 -0.51531 -0.46086 -0.43776 -0.43299 -0.41363 -0.40474 -0.39062 -0.35041 -0.34176 -0.33999 -0.33291 -0.32898 -0.31697 -0.29800 -0.29267 -0.28281 -0.26301 -0.22964 -0.20577 -0.16966 0.02531 0.06083 0.08196 0.09883 0.10480 0.11183 0.12140 0.12330 0.13859 0.14016 0.14814 0.15934 0.16406 0.17513 0.17710 0.18890 0.19119 0.20220 0.20755 0.21286 0.22654 0.23525 0.24960 0.27573 0.29047 0.30053 0.32752 0.33379 0.33974 0.35140 0.35405 0.37140 0.39314 0.40659 0.41950 0.43117 0.43994 0.46618 0.46770 0.49796 0.53629 0.60447 0.64765 0.68097 0.70425 0.74823 0.76770 0.80160 0.82006 0.86924 0.88138 0.88911 0.91362 0.94138 0.97389 0.97609 0.99225 1.01545 1.05377 1.05805 1.08082 1.09820 1.11748 1.12693 1.14445 1.16286 1.17596 1.25144 1.26672 1.29555 1.36256 1.49519 1.65958 1.69187 22.45688 22.50825 22.60475 22.62330 22.63830 22.65397 31.50758 41.49143 41.50023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C H H H H H H H H H H H H H H H -0.479240 -0.449126 -0.332763 -0.035961 -0.431417 -0.065537 -0.316573 -0.661659 -0.720539 0.189455 0.240559 0.188493 0.189266 0.255520 0.208516 0.227145 0.197408 0.210221 0.243343 0.206617 0.220084 0.223462 0.339482 0.353243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.139758 -0.095883 -0.077243 0.153495 -0.002365 0.123730 0.119088 -0.010687 -0.070376 0.00000 -5.92562115e-01 -1.34503268e+00 -2.01493237e-01 9.34591714e+01 -2.65384777e+00 7.77893163e+01 -2.43338684e+00 6.35004746e-01 7.09878396e+01 -19.9782 -13.1231 -0.0007 0.0004 0.0006 10.3243 36.2891 52.1745 90.5727 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 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