Gaussian 09 GINC-KIMIK2020 CBGUSER 000191801 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17893.inp" -scrdir="/scratch/" chk=000191801.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191801 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 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 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 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 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 8 10 6 21 10 12 9 22 11 23 24 7 9 13 8 14 15 11 16 10 17 18 19 20 25 26 27 1.4639 1.4165 1.4233 0.9774 1.4326 1.4426 1.4196 0.9903 1.489 1.0157 1.0153 1.5351 1.5502 1.116 1.5278 1.1119 1.1056 1.5408 1.1127 1.5524 1.1138 1.1068 1.1133 1.1119 1.0939 1.0947 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 6 10 9 11 11 23 2 2 2 7 7 9 6 6 6 8 8 14 1 1 1 7 7 11 4 4 4 6 6 10 1 1 1 3 3 9 5 5 5 8 8 19 3 3 3 25 25 26 1 2 3 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 21 12 22 23 24 24 7 9 13 9 13 13 8 14 15 14 15 15 7 11 16 11 16 16 6 10 17 10 17 17 3 9 18 9 18 18 8 19 20 19 20 20 25 26 27 26 27 27 115.5996 111.892 114.8893 110.1623 110.7447 110.3943 107.199 110.1307 111.8078 102.2924 109.2088 112.2285 111.062 110.6726 110.1508 110.5666 109.4212 110.9908 104.8862 110.0128 102.0786 106.7855 113.7214 111.3865 112.2218 112.539 108.4532 103.1114 110.2507 111.7431 110.51 109.4617 113.0711 103.779 103.3871 112.4592 114.8424 108.0019 114.4086 109.5312 108.8289 110.0949 105.9424 109.7738 110.1947 102.8534 111.4483 111.0812 111.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 8 8 8 21 21 21 12 12 12 10 10 10 22 22 22 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 6 6 6 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 10 6 6 6 10 10 10 12 12 12 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 7 11 16 3 9 18 7 9 13 1 9 18 25 26 27 6 10 17 8 19 20 8 19 20 8 14 15 8 14 15 8 14 15 4 10 17 4 10 17 4 10 17 1 11 16 1 11 16 1 11 16 5 19 20 5 19 20 5 19 20 1 3 18 1 3 18 1 3 18 56.019 177.0684 -64.9936 61.1973 -53.4745 -178.5484 -70.1227 51.4849 170.3893 70.6226 -168.625 -44.1752 69.1426 -53.9682 -172.5577 60.9685 -61.2771 -178.4689 -78.0675 43.2735 162.0257 163.3676 -75.2914 43.4609 -179.6463 -58.5135 56.9518 57.2125 178.3453 -66.1894 -66.3953 54.7375 170.2028 63.7542 -175.021 -51.709 -174.1081 -52.8834 70.4287 -49.8128 71.412 -165.276 -57.2083 -170.9928 61.0024 -178.772 67.4435 -60.5614 65.9484 -47.8361 -175.8409 163.1417 38.3994 -77.3072 -78.4139 156.8438 41.1372 49.16 -75.5823 168.7111 174.7173 56.4473 -66.4354 51.0878 -67.1823 169.935 -72.9395 168.7905 45.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5016 LenP2D= 17259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.85D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00277 0.00478 0.00630 0.00806 0.00953 0.01081 0.01265 0.01325 0.01704 0.02844 0.03205 0.04108 0.04283 0.04659 0.04786 0.04998 0.05256 0.05465 0.05625 0.06148 0.06754 0.07276 0.07784 0.07980 0.08379 0.08563 0.09032 0.09266 0.10106 0.10548 0.10776 0.12878 0.14632 0.15455 0.15846 0.15910 0.16044 0.16092 0.16201 0.16504 0.17279 0.17807 0.18701 0.19927 0.20750 0.23208 0.24548 0.26752 0.27814 0.28719 0.28908 0.29343 0.30951 0.32180 0.32261 0.32329 0.32393 0.32591 0.32753 0.33055 0.33335 0.34091 0.34163 0.34320 0.36638 0.38469 0.40611 0.41217 0.42174 0.44562 0.44987 0.46437 0.49686 0.53034 RFO step: Lambda=-1.00724366D-06. 1 2 3 0.00123716 0.00000278 0.00000000 0.00000291 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.83729 2.73781 2.77039 1.87832 2.77726 2.77795 2.78126 1.88196 2.77193 1.92371 1.92180 2.89621 2.91241 2.10357 2.90391 2.08621 2.09284 2.91642 2.09736 2.91668 2.08570 2.09347 2.09651 2.09130 2.09535 2.08870 2.08011 1.99599 1.86159 1.97836 1.84884 2.05189 2.05248 2.00413 1.90105 1.91301 1.92635 1.91954 1.91503 1.88892 1.91465 1.92767 1.90690 1.90541 1.92191 1.88717 1.92789 1.83212 1.88242 1.98812 1.91670 1.91240 1.93059 1.93533 1.83955 1.94367 1.90039 1.91109 1.96846 1.97065 1.82446 1.82797 1.92001 1.95525 1.95005 1.96047 1.92066 1.88172 1.88873 1.85848 1.93300 1.93150 1.85166 1.90841 1.91657 1.92220 0.96723 3.11750 -1.12760 1.16440 -0.90365 -3.03328 -2.93623 -0.83536 1.24348 1.18950 -2.94405 -0.83983 1.08649 -1.03293 -3.11778 1.42536 -0.73999 -2.80647 -1.67814 0.43915 2.50644 2.09460 -2.07129 -0.00400 3.10813 -1.07397 0.99973 1.01129 3.11238 -1.09711 -1.06462 1.03646 3.11016 1.09105 -3.03158 -0.92259 -3.10257 -0.94201 1.16698 -1.01071 1.14985 -3.02435 -1.00716 -3.06392 1.06693 -3.12171 1.10471 -1.04762 1.09214 -0.96462 -3.11695 3.02240 0.86010 -1.14358 -1.14970 2.97119 0.96750 1.00497 -1.15733 3.12217 3.04324 0.89502 -1.18564 0.88538 -1.26285 2.93968 -1.21733 2.91763 0.83698 -0.00016 -0.00029 -0.00007 0.00011 0.00015 -0.00024 -0.00020 -0.00004 0.00007 0.00003 0.00004 0.00000 0.00007 -0.00010 0.00010 -0.00001 0.00009 -0.00009 0.00003 0.00010 -0.00006 0.00000 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00005 -0.00002 0.00003 -0.00011 -0.00007 -0.00005 0.00004 0.00004 0.00006 -0.00007 -0.00008 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00000 -0.00020 0.00008 0.00002 0.00004 0.00008 -0.00002 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00004 0.00003 -0.00006 -0.00010 -0.00006 0.00006 0.00002 0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00005 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00016 0.00015 0.00013 0.00009 -0.00015 0.00001 0.00002 0.00039 0.00004 0.00004 0.00012 0.00018 -0.00005 -0.00008 0.00003 0.00001 0.00003 -0.00002 -0.00013 0.00007 0.00003 -0.00005 -0.00007 0.00002 0.00002 0.00002 0.00029 -0.00022 0.00005 0.00026 -0.00021 -0.00024 -0.00013 0.00065 0.00008 -0.00079 0.00008 -0.00021 0.00017 -0.00011 0.00009 0.00014 -0.00019 0.00004 0.00003 0.00009 0.00025 -0.00004 0.00002 -0.00018 -0.00012 -0.00015 0.00013 0.00011 0.00001 0.00022 -0.00032 0.00000 -0.00011 0.00027 -0.00010 -0.00013 0.00007 -0.00027 0.00009 -0.00036 0.00009 0.00026 0.00023 0.00009 0.00013 0.00009 -0.00012 -0.00008 -0.00011 -0.00018 0.00005 0.00002 -0.00005 0.00016 -0.00004 -0.00015 0.00039 0.00017 -0.00016 -0.00037 -0.00042 0.00021 0.00022 0.00022 0.00038 0.00038 0.00063 0.00020 0.00018 0.00029 0.00114 0.00113 0.00123 0.00046 0.00022 0.00039 -0.00009 -0.00034 -0.00016 -0.00022 -0.00047 -0.00029 -0.00108 -0.00101 -0.00125 -0.00018 -0.00011 -0.00035 -0.00028 -0.00021 -0.00046 0.00031 -0.00009 0.00020 0.00039 -0.00001 0.00027 0.00044 0.00004 0.00033 0.00015 0.00016 -0.00029 0.00045 0.00045 0.00000 0.00013 0.00013 -0.00032 -0.00017 -0.00003 0.00015 -0.00007 0.00006 0.00024 -0.00015 -0.00001 0.00017 -0.00037 -0.00056 0.00005 0.00011 0.00034 -0.00043 -0.00033 -0.00012 0.00029 0.00015 0.00018 -0.00014 0.00002 -0.00020 0.00046 -0.00001 0.00014 -0.00037 0.00008 0.00038 -0.00020 -0.00005 0.00016 -0.00004 0.00004 0.00006 0.00004 0.00005 0.00023 0.00020 -0.00057 -0.00154 -0.00130 -0.00118 0.00017 0.00013 -0.00015 -0.00017 0.00015 -0.00012 0.00021 0.00020 -0.00003 -0.00023 -0.00006 -0.00009 0.00009 -0.00018 0.00011 0.00020 -0.00010 -0.00012 -0.00012 0.00007 0.00011 -0.00019 -0.00012 0.00026 0.00014 0.00023 -0.00018 -0.00003 -0.00024 0.00008 -0.00090 0.00060 -0.00016 0.00008 0.00020 0.00023 0.00016 0.00012 0.00006 -0.00014 -0.00008 -0.00012 -0.00048 -0.00030 -0.00048 0.00022 0.00000 -0.00010 0.00145 0.00142 0.00126 -0.00099 -0.00064 -0.00069 0.00216 0.00214 0.00219 0.00088 0.00116 0.00074 -0.00155 -0.00167 -0.00111 0.00531 0.00519 0.00575 0.00006 0.00005 0.00003 -0.00009 -0.00011 -0.00012 0.00007 0.00005 0.00004 -0.00014 -0.00027 -0.00014 0.00004 -0.00009 0.00003 0.00004 -0.00009 0.00004 0.00035 0.00038 0.00048 0.00012 0.00015 0.00024 0.00040 0.00044 0.00053 -0.00068 -0.00090 -0.00131 -0.00057 -0.00079 -0.00120 -0.00065 -0.00087 -0.00128 0.00005 -0.00023 0.00003 0.00029 0.00000 0.00027 0.00038 0.00010 0.00036 -0.00037 -0.00072 0.00020 0.00024 0.00043 -0.00058 -0.00032 -0.00010 0.00068 0.00019 0.00022 -0.00002 0.00019 -0.00026 0.00039 0.00001 0.00015 -0.00034 0.00006 0.00025 -0.00013 -0.00001 0.00011 -0.00011 0.00007 0.00008 0.00005 0.00033 0.00001 0.00025 -0.00031 -0.00175 -0.00154 -0.00132 0.00082 0.00021 -0.00094 -0.00009 -0.00006 0.00005 0.00011 0.00029 0.00010 -0.00042 -0.00002 -0.00006 0.00018 0.00007 0.00007 0.00022 -0.00029 -0.00024 -0.00027 0.00020 0.00022 -0.00018 0.00010 -0.00005 0.00013 0.00012 0.00009 -0.00013 -0.00037 0.00014 -0.00117 0.00069 -0.00052 0.00017 0.00047 0.00046 0.00026 0.00025 0.00015 -0.00026 -0.00016 -0.00023 -0.00066 -0.00025 -0.00046 0.00017 0.00016 -0.00014 0.00130 0.00181 0.00143 -0.00115 -0.00101 -0.00111 0.00238 0.00236 0.00241 0.00126 0.00154 0.00137 -0.00134 -0.00148 -0.00082 0.00645 0.00631 0.00698 0.00053 0.00026 0.00042 -0.00018 -0.00044 -0.00028 -0.00015 -0.00041 -0.00025 -0.00122 -0.00129 -0.00140 -0.00014 -0.00021 -0.00032 -0.00024 -0.00030 -0.00041 0.00066 0.00030 0.00068 0.00050 0.00013 0.00052 0.00084 0.00048 0.00086 -0.00053 -0.00074 -0.00160 -0.00012 -0.00034 -0.00120 -0.00053 -0.00074 -0.00160 -0.00012 -0.00026 0.00018 0.00021 0.00007 0.00051 0.00024 0.00009 0.00053 2.83692 2.73709 2.77059 1.87857 2.77769 2.77737 2.78094 1.88186 2.77261 1.92390 1.92202 2.89620 2.91260 2.10331 2.90430 2.08622 2.09299 2.91608 2.09742 2.91694 2.08557 2.09346 2.09662 2.09119 2.09541 2.08878 2.08017 1.99633 1.86160 1.97861 1.84853 2.05014 2.05093 2.00281 1.90187 1.91322 1.92541 1.91944 1.91497 1.88897 1.91476 1.92796 1.90700 1.90499 1.92188 1.88710 1.92807 1.83219 1.88249 1.98834 1.91641 1.91216 1.93032 1.93553 1.83977 1.94349 1.90049 1.91103 1.96859 1.97077 1.82456 1.82784 1.91964 1.95539 1.94888 1.96115 1.92014 1.88188 1.88920 1.85894 1.93326 1.93175 1.85181 1.90815 1.91641 1.92197 0.96656 3.11725 -1.12806 1.16457 -0.90349 -3.03343 -2.93493 -0.83355 1.24490 1.18835 -2.94506 -0.84094 1.08887 -1.03057 -3.11537 1.42662 -0.73845 -2.80510 -1.67949 0.43767 2.50562 2.10105 -2.06498 0.00298 3.10866 -1.07371 1.00016 1.01111 3.11193 -1.09739 -1.06477 1.03605 3.10991 1.08983 -3.03287 -0.92399 -3.10271 -0.94221 1.16666 -1.01095 1.14954 -3.02477 -1.00649 -3.06362 1.06761 -3.12121 1.10485 -1.04711 1.09299 -0.96414 -3.11609 3.02187 0.85936 -1.14518 -1.14983 2.97085 0.96630 1.00444 -1.15807 3.12057 3.04313 0.89475 -1.18546 0.88559 -1.26278 2.94020 -1.21709 2.91772 0.83751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000058 0.006719 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618565e-06 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 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 8 10 6 21 10 12 9 22 11 23 24 7 9 13 8 14 15 11 16 10 17 18 19 20 25 26 27 1.5014 1.4488 1.466 0.994 1.4697 1.47 1.4718 0.9959 1.4668 1.018 1.017 1.5326 1.5412 1.1132 1.5367 1.104 1.1075 1.5433 1.1099 1.5434 1.1037 1.1078 1.1094 1.1067 1.1088 1.1053 1.1007 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 6 10 9 11 11 23 2 2 2 7 7 9 6 6 6 8 8 14 1 1 1 7 7 11 4 4 4 6 6 10 1 1 1 3 3 9 5 5 5 8 8 19 3 3 3 25 25 26 1 2 3 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 21 12 22 23 24 24 7 9 13 9 13 13 8 14 15 14 15 15 7 11 16 11 16 16 6 10 17 10 17 17 3 9 18 9 18 18 8 19 20 19 20 20 25 26 27 26 27 27 114.362 106.6612 113.3515 105.9307 117.5644 117.5982 114.8282 108.922 109.6075 110.3715 109.9814 109.7231 108.227 109.7013 110.4475 109.2574 109.1717 110.1172 108.1266 110.46 104.9729 107.8548 113.9108 109.819 109.5726 110.6147 110.8865 105.3985 111.3643 108.8842 109.4971 112.7844 112.91 104.5341 104.7347 110.0082 112.0278 111.7296 112.3264 110.0457 107.8144 108.2164 106.4829 110.753 110.6668 106.0923 109.3436 109.8114 110.1337 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 8 8 8 21 21 21 12 12 12 10 10 10 22 22 22 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 6 6 6 14 14 14 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 6 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 10 10 10 6 6 6 10 10 10 12 12 12 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 7 11 16 3 9 18 7 9 13 1 9 18 25 26 27 6 10 17 8 19 20 8 19 20 8 14 15 8 14 15 8 14 15 4 10 17 4 10 17 4 10 17 1 11 16 1 11 16 1 11 16 5 19 20 5 19 20 5 19 20 1 3 18 1 3 18 1 3 55.418 178.6197 -64.6065 66.7153 -51.7752 -173.7943 -168.2334 -47.8628 71.2459 68.1533 -168.6814 -48.1185 62.2513 -59.1824 -178.6354 81.6671 -42.3981 -160.7987 -96.1505 25.1614 143.6083 120.0118 -118.6763 -0.2294 178.0827 -61.5341 57.2804 57.9428 178.326 -62.8595 -60.9985 59.3847 178.1992 62.5124 -173.6968 -52.8607 -177.7639 -53.9731 66.863 -57.9095 65.8813 -173.2826 -57.7059 -175.5495 61.1308 -178.8609 63.2954 -60.0243 62.5751 -55.2686 -178.5882 173.1706 49.2802 -65.5226 -65.8732 170.2364 55.4336 57.5803 -66.3101 178.8871 174.3648 51.2807 -67.932 50.7284 -72.3558 168.4315 -69.7478 167.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.215102 0.000000 2.326123 4.195794 0.000000 3.680236 2.968775 2.669486 0.000000 3.641142 5.487221 5.110322 6.604901 0.000000 2.902348 1.423274 2.888788 2.470949 4.555902 0.000000 2.451108 2.426155 3.458929 3.789362 3.163467 1.535121 0.000000 1.463861 3.771628 2.868994 4.207179 2.451372 2.519286 1.527820 0.000000 2.477875 2.463363 2.343527 1.419624 5.315945 1.550206 2.515088 2.932526 0.000000 1.416475 3.814059 1.432576 2.412578 4.849064 2.545414 2.897634 2.437446 1.552425 0.000000 2.336857 4.989761 4.226901 5.637364 1.488993 3.910097 2.569499 1.540799 4.290853 3.673982 0.000000 2.940224 5.623294 1.442625 3.935740 5.525655 4.281167 4.604720 3.625909 3.691126 2.423433 4.671437 0.000000 3.373838 1.986849 2.667680 2.696059 4.754951 1.116024 2.213220 2.856805 2.211820 2.903814 4.328288 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1.111902 5.447601 4.767750 3.057904 2.414807 3.123113 4.425382 4.568698 1.776466 0.000000 4.386797 0.977353 4.702223 3.195358 5.795370 2.004558 2.715692 4.102867 2.618174 4.040667 5.168258 6.119103 2.839596 3.099871 2.558913 4.649215 2.437336 4.765398 6.005800 4.965513 0.000000 3.895498 3.306232 2.296928 0.990325 6.650055 2.677548 4.037358 4.302166 1.991292 2.605783 5.807245 3.499337 2.480631 4.768142 4.620834 4.206212 2.848098 3.103091 6.147711 6.181108 3.774158 0.000000 3.926035 6.015661 5.073498 6.897669 1.015665 4.976161 3.755658 2.806993 5.705259 5.066528 2.078464 5.276982 4.972932 3.515446 4.291811 2.615138 6.232493 5.841951 2.420410 2.970577 6.440099 6.807282 0.000000 4.396124 6.244986 6.055020 7.478862 1.015289 5.410765 3.940111 3.332111 6.143071 5.685342 2.074016 6.422978 5.695506 3.651849 4.065481 3.645577 6.405103 6.386316 2.597445 2.336711 6.456426 7.587389 1.634692 0.000000 3.496521 6.185417 2.084566 4.029712 6.455752 4.914648 5.363901 4.458397 4.016600 2.762421 5.462983 1.093860 4.735397 6.198960 5.978802 4.132554 4.749079 2.534032 5.111856 6.128673 6.587277 3.663333 6.257459 7.313275 0.000000 2.613130 5.984764 2.090439 4.648345 4.865696 4.574474 4.528730 3.272877 4.096537 2.654567 4.006138 1.094717 4.416410 5.227870 5.203475 2.837473 4.855519 2.838270 3.563142 4.836420 6.428728 4.348040 4.564813 5.688847 1.808500 0.000000 3.801791 5.953992 1.996654 4.413054 5.872960 4.671833 5.084969 4.176205 4.331289 3.290446 5.258698 1.096276 4.133539 5.650462 5.957031 3.436164 5.313356 3.644708 5.074649 6.139181 6.582458 3.761412 5.485658 6.810558 1.805827 1.807448 0.000000 1.1268830 0.7419857 0.5072502 -9.99429 -9.95027 -9.94819 -9.94689 -9.94106 -9.92262 -9.89017 -0.99433 -0.94310 -0.93080 -0.92092 -0.80968 -0.71473 -0.70128 -0.63914 -0.60798 -0.57584 -0.55796 -0.51597 -0.48737 -0.46469 -0.45171 -0.44393 -0.42897 -0.41533 -0.41165 -0.39637 -0.38006 -0.37629 -0.36362 -0.35301 -0.33194 -0.32012 -0.31920 -0.30522 -0.28277 -0.26626 -0.26097 -0.23729 -0.22918 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85939 0.93964 0.89822 1.00098 1.25050 1.19572 0.17147 0.42971 0.37730 1.13227 0.85952 0.94388 0.89091 1.32992 1.03224 1.10696 0.50940 0.28900 0.31118 1.13230 0.85947 0.93598 0.89708 1.32090 1.02232 1.10503 0.48959 0.22581 0.31386 1.13227 0.85953 0.94162 0.89962 1.04329 1.30070 1.12323 0.32130 0.47541 0.32290 1.15941 0.83104 0.84458 0.78848 0.96173 1.12523 0.96797 0.22595 0.42439 0.22531 1.17441 0.81406 0.74143 0.53345 0.88123 0.73899 0.93916 0.08950 0.03520 0.20714 1.17426 0.81415 0.72673 0.61214 0.87768 0.87766 0.92874 0.09582 0.13571 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255062 0.000000 2.430647 4.323066 0.000000 3.775214 2.925400 2.725643 0.000000 3.742637 5.423339 5.365958 6.662318 0.000000 2.922152 1.466027 2.997903 2.477622 4.506112 0.000000 2.495733 2.440359 3.623033 3.822280 3.099206 1.532611 0.000000 1.501429 3.795739 3.032610 4.271630 2.491913 2.509622 1.536683 0.000000 2.494428 2.457820 2.386628 1.471780 5.314380 1.541180 2.517622 2.934107 0.000000 1.448789 3.828255 1.469663 2.483562 4.951151 2.547660 2.933819 2.479489 1.543441 0.000000 2.415242 5.018451 4.390704 5.738858 1.466843 3.912538 2.581788 1.543301 4.334802 3.760021 0.000000 3.015602 5.773989 1.470028 4.031244 5.863828 4.404543 4.776387 3.800641 3.738699 2.456332 4.842944 0.000000 3.297003 2.127093 2.685918 2.695227 4.662956 1.113160 2.177043 2.758271 2.165080 2.820003 4.225554 4.055171 0.000000 3.446063 2.712100 4.409177 4.645188 2.804656 2.179411 1.103976 2.166656 3.484367 3.945245 2.851305 5.529241 2.515194 0.000000 2.770946 2.661075 4.317554 4.137345 3.443347 2.166799 1.107481 2.181417 2.772665 3.301512 2.804919 5.440365 3.090321 1.790543 0.000000 2.123198 4.115509 2.728274 4.419900 2.732223 2.760544 2.179390 1.109876 3.317225 2.759074 2.182024 3.383624 2.541763 2.503522 3.099123 0.000000 2.834033 2.640102 3.348187 2.060815 5.605170 2.166675 2.801744 3.386924 1.103703 2.176578 4.557676 4.569718 3.073872 3.806720 2.601075 4.038288 0.000000 2.032688 4.645903 2.121628 2.837757 5.763845 3.514968 3.885519 3.382501 2.211799 1.107819 4.442166 2.634558 3.867107 4.945700 4.038631 3.746356 2.474336 0.000000 2.525136 5.895393 4.429852 6.176621 2.149151 4.658112 3.505919 2.158754 4.835755 3.921194 1.109423 4.534909 4.864089 3.870897 3.761550 2.530708 5.111080 4.438759 0.000000 2.670361 5.092695 4.949689 5.913524 2.118769 4.165189 2.777304 2.162014 4.448289 4.019592 1.106667 5.476670 4.728188 3.158136 2.542838 3.083696 4.396615 4.544262 1.775454 0.000000 4.718042 0.993966 4.365688 2.440671 6.313978 1.993185 3.281042 4.484809 2.510814 3.994014 5.816419 5.833764 2.435153 3.647232 3.506893 4.719905 2.727382 4.697794 6.613476 5.908105 0.000000 3.854001 3.485790 2.175116 0.995892 6.729704 2.798442 4.127692 4.331440 1.990615 2.495142 5.843664 3.402300 2.625573 4.886558 4.649967 4.240112 2.851007 2.912026 6.172285 6.186013 3.043066 0.000000 4.277136 6.146036 5.641781 7.238232 1.017982 5.150927 3.873915 3.073014 5.962282 5.454677 2.137727 5.957376 5.115186 3.526421 4.367850 2.976691 6.376049 6.274072 2.399513 2.962307 6.998826 7.179743 0.000000 4.445665 5.702147 6.218868 7.248796 1.016975 4.995394 3.504173 3.233720 5.866681 5.664772 2.137293 6.796201 5.283835 3.079321 3.602798 3.636993 6.010771 6.445323 2.884446 2.321438 6.650590 7.421934 1.714624 0.000000 3.469494 6.310477 2.132036 4.172083 6.696121 5.018173 5.464870 4.548778 4.046005 2.751937 5.537941 1.108810 4.816460 6.329262 5.977115 4.321184 4.718235 2.464324 5.172836 6.020424 6.270138 3.611559 6.854383 7.587754 0.000000 2.710684 6.112782 2.128274 4.766801 5.194871 4.666868 4.677477 3.427596 4.158630 2.725232 4.171206 1.105292 4.394117 5.379089 5.311387 3.028093 4.896948 2.944437 3.676571 4.856143 6.338097 4.262143 5.209477 6.144590 1.806384 0.000000 3.963828 6.243531 2.066320 4.519890 6.398427 4.925626 5.410373 4.493869 4.445258 3.369121 5.558274 1.100749 4.345652 6.027746 6.201459 3.846572 5.386049 3.649393 5.257345 6.310086 6.241962 3.714113 6.363122 7.370576 1.807882 1.808560 0.000000 1.0897583 0.7234692 0.4850005 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4997 LenP2D= 17165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.05D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.322779824472 -630.368836095660 -0.046056271188 -630.553808816850 -0.184972721190 -630.560858012819 -0.007049195969 -630.563938142921 -0.003080130102 -630.564059113661 -0.000120970741 -630.564064057614 -0.000004943953 -630.564065378589 -0.000001320975 -630.564134288880 -0.000068910291 -630.564134546305 -0.000000257425 -630.564134529584 0.000000016721 -630.564134591122 -0.000000061537 -630.564134592643 -0.000000001522 -630.564134592702 -0.000000000059 -630.564134592707 -0.000000000005 -630.564134592714 -0.000000000008 -630.564134593 16 6.281996892482e+02 -3.109163627666e+03 1.034796703386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20059765e+00 1.22534901e+00 2.04942349e-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 25 26 27 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011486998 0.008720702 0.021836802 0.013033548 -0.024926753 -0.012853520 0.013331697 -0.007204590 -0.012099581 0.031287612 -0.002974433 -0.002316355 0.001559605 -0.000365036 0.010726744 -0.006701232 0.009245819 0.003363087 -0.008568107 -0.002040685 -0.015299656 -0.010518386 0.000906390 0.009162013 -0.005186782 0.005335485 0.002615865 -0.000109085 -0.009105491 0.003456827 -0.001461848 -0.003093060 -0.008583243 0.000899889 -0.001685850 -0.008938233 -0.004200860 0.005057226 0.008614544 0.002961994 0.003491094 0.000488824 0.002309334 0.002973977 0.004931700 -0.004039896 -0.004357268 -0.000554906 -0.007712724 0.001286994 -0.004634494 0.005978656 -0.002626318 -0.000034725 0.001405059 0.000697280 -0.001898013 0.002124145 0.000277526 -0.005076175 -0.000340649 -0.002733247 0.010762588 -0.003272423 0.001632578 0.000551058 0.002854130 0.007092429 -0.011487063 -0.011396764 -0.007355136 0.003392244 0.003833169 0.008114498 0.004246768 -0.005879903 0.005337826 0.001732669 -0.000703183 0.008298043 -0.002105770 0.031287612 0.008042084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.583274799537 -630.583348010933 -0.000073211396 -630.583347301337 0.000000709596 -630.583349436373 -0.000002135036 -630.583412138640 -0.000062702267 -630.583412236034 -0.000000097393 -630.583412274527 -0.000000038493 -630.583412294330 -0.000000019803 -630.583412297347 -0.000000003017 -630.583412297394 -0.000000000047 -630.583412297420 -0.000000000026 -630.583412297 11 6.276772180170e+02 -3.087039777486e+03 1.024113763829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783038 -18.771904 -18.760929 -18.745549 -13.975134 -10.001287 -9.950257 -9.946600 -9.945035 -9.943386 -9.924357 -9.888630 -0.976191 -0.932819 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-0.74948 -1.08445 -0.62330 -0.88820 -0.19089 -0.07577 0.50516 -0.08026 0.04397 -0.13853 0.26411 0.04697 -0.00811 0.10205 -0.06653 -0.05193 -0.05165 -0.02863 0.01450 -0.02592 0.02095 -0.00234 0.02264 0.03522 -0.01948 0.01471 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85932 0.94563 0.91243 0.97178 1.24061 1.19630 0.17760 0.43369 0.39381 1.13236 0.85944 0.94573 0.91918 1.04774 1.03983 1.34940 0.26796 0.35229 0.52888 1.13238 0.85941 0.94047 0.91109 1.29982 1.00162 1.11228 0.48111 0.23662 0.33535 1.13236 0.85945 0.94445 0.92267 1.02835 1.22550 1.18142 0.33693 0.43952 0.38665 1.15914 0.83148 0.81583 0.72667 1.04917 1.04718 1.02191 0.36851 0.30515 0.28343 1.17443 0.81405 0.74052 0.53868 0.89033 0.73215 0.92760 0.11047 0.01785 0.14261 1.17425 0.81418 0.72651 0.61177 0.87175 0.87663 0.93640 0.10573 0.10312 0.22888 1.17453 0.81396 0.75057 0.51901 0.83667 0.83608 0.84934 -0.02406 0.06895 0.09821 1.17442 0.81399 0.74343 0.55338 0.72280 0.89857 0.93685 0.01439 0.11927 0.20739 1.17459 0.81395 0.76315 0.53574 0.75317 0.91682 0.80614 0.11355 0.08656 0.11211 1.17433 0.81424 0.73008 0.65042 0.82972 0.92450 0.87424 0.09617 0.23039 0.16572 1.17437 0.81430 0.74923 0.66648 0.96922 0.69281 0.96678 0.20074 0.05423 0.20751 0.51412 0.27193 0.50714 0.24430 0.50930 0.27933 0.51548 0.26682 0.51423 0.22254 0.51643 0.25489 0.51385 0.25804 0.51388 0.26573 0.48161 0.16615 0.47569 0.17005 0.50115 0.21751 0.50045 0.21052 0.51217 0.27514 0.51113 0.25346 0.51371 0.25402 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 26 27 O O O O N C C C C C C C H H H H H H H H H H H H H H H -0.263581 -0.442801 -0.310155 -0.457284 -0.608472 -0.088679 -0.449229 0.076753 -0.184498 -0.075773 -0.489807 -0.495680 0.213948 0.248560 0.211362 0.217703 0.263236 0.228676 0.228105 0.220395 0.352240 0.354258 0.281336 0.289029 0.212682 0.235403 0.232272 0.00000 -7.58924858e-01 1.37995617e+00 -3.64512431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9290 3.5075 -0.9265 4.1088 -64.3415 -74.5251 -72.1237 4.1736 -1.2059 -3.2895 5.9886 -4.1950 -1.7936 4.1736 -1.2059 -3.2895 -42.0853 56.2294 -11.6263 17.6889 1.4029 -21.3932 8.3723 3.9294 -7.2444 10.1370 -1454.3433 -1116.6022 -230.1005 32.3887 -25.6141 -4.9955 -4.6184 -12.9581 4.4496 -402.6323 -299.1089 -215.1596 -6.0897 -10.9925 -2.4699 0 -630.5834123 6.591E-9 1.183E-4 4.452371,-3.1188614,-1.3335096,3.1029624,-0.8965447,-2.4456731 C01 [X(C7H15N1O4)] -0.7589249 1.3799562 -0.3645124 @ 0.000210572 -0.000062494 -0.000148075 -0.000135580 0.000047967 -0.000117357 0.000094904 0.000314216 -0.000105975 -0.000143423 -0.000007460 -0.000031172 0.000217837 -0.000235176 -0.000247157 -0.000046284 -0.000039857 -0.000029098 0.000104681 -0.000039413 -0.000116885 -0.000084886 0.000095952 0.000120760 0.000329234 -0.000074234 0.000045931 -0.000492375 -0.000024164 0.000173028 0.000038150 0.000152232 0.000219296 0.000018320 -0.000327460 -0.000001306 0.000044971 -0.000108682 0.000064271 -0.000018118 0.000036162 -0.000009907 -0.000009419 -0.000035787 0.000071166 -0.000029044 0.000004786 -0.000031397 -0.000015617 0.000028133 -0.000061928 0.000025628 0.000003271 -0.000022808 0.000029413 0.000036289 0.000006091 -0.000034570 -0.000017934 -0.000018233 0.000112439 0.000013475 -0.000019378 -0.000054410 0.000017720 0.000045142 -0.000079165 0.000094295 0.000081844 -0.000051164 0.000029723 0.000074307 0.000003845 0.000038406 0.000025436 -0.000019790 0.000041501 0.000036718 -0.000016150 0.000018533 -0.000003314 162.07919999999996 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000191801 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18885.inp" -scrdir="/scratch/" chk=000191801-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 000191801 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 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 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 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| 0.000481 0.000119 0.041630 0.009782 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.027261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.6653525163 150 348 150 48 48 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 27 27 27 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 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255062 0.000000 2.430648 4.323066 0.000000 3.775214 2.925400 2.725644 0.000000 3.742637 5.423340 5.365958 6.662318 0.000000 2.922152 1.466027 2.997904 2.477622 4.506112 0.000000 2.495733 2.440359 3.623034 3.822280 3.099207 1.532611 0.000000 1.501429 3.795739 3.032610 4.271630 2.491914 2.509622 1.536684 0.000000 2.494428 2.457820 2.386628 1.471780 5.314380 1.541181 2.517622 2.934107 0.000000 1.448789 3.828255 1.469663 2.483562 4.951152 2.547660 2.933820 2.479489 1.543441 0.000000 2.415243 5.018451 4.390704 5.738858 1.466843 3.912538 2.581788 1.543301 4.334803 3.760021 0.000000 3.015602 5.773989 1.470028 4.031245 5.863828 4.404543 4.776387 3.800641 3.738699 2.456332 4.842944 0.000000 3.297003 2.127093 2.685919 2.695227 4.662957 1.113161 2.177043 2.758271 2.165081 2.820003 4.225554 4.055171 0.000000 3.446062 2.712100 4.409177 4.645188 2.804656 2.179410 1.103975 2.166656 3.484367 3.945245 2.851304 5.529241 2.515193 0.000000 2.770946 2.661076 4.317554 4.137345 3.443348 2.166799 1.107481 2.181417 2.772666 3.301512 2.804918 5.440365 3.090321 1.790543 0.000000 2.123199 4.115510 2.728274 4.419901 2.732224 2.760545 2.179390 1.109877 3.317225 2.759074 2.182025 3.383625 2.541763 2.503522 3.099124 0.000000 2.834033 2.640103 3.348187 2.060815 5.605170 2.166675 2.801745 3.386923 1.103703 2.176578 4.557676 4.569718 3.073872 3.806719 2.601075 4.038288 0.000000 2.032687 4.645902 2.121628 2.837757 5.763845 3.514967 3.885519 3.382500 2.211797 1.107818 4.442166 2.634558 3.867107 4.945699 4.038630 3.746356 2.474335 0.000000 2.525137 5.895394 4.429851 6.176621 2.149151 4.658112 3.505919 2.158754 4.835755 3.921195 1.109423 4.534910 4.864089 3.870897 3.761549 2.530708 5.111080 4.438759 0.000000 2.670361 5.092695 4.949689 5.913524 2.118769 4.165189 2.777304 2.162014 4.448289 4.019592 1.106667 5.476670 4.728187 3.158136 2.542837 3.083696 4.396615 4.544262 1.775454 0.000000 4.718042 0.993966 4.365689 2.440670 6.313978 1.993185 3.281043 4.484809 2.510814 3.994014 5.816419 5.833764 2.435154 3.647232 3.506893 4.719906 2.727382 4.697794 6.613476 5.908105 0.000000 3.854001 3.485790 2.175117 0.995892 6.729704 2.798442 4.127692 4.331440 1.990615 2.495142 5.843664 3.402300 2.625573 4.886557 4.649967 4.240112 2.851007 2.912026 6.172285 6.186013 3.043066 0.000000 4.277137 6.146037 5.641781 7.238232 1.017982 5.150927 3.873915 3.073014 5.962282 5.454677 2.137726 5.957377 5.115186 3.526422 4.367850 2.976691 6.376049 6.274072 2.399512 2.962306 6.998827 7.179743 0.000000 4.445665 5.702147 6.218868 7.248796 1.016974 4.995394 3.504173 3.233720 5.866681 5.664772 2.137292 6.796201 5.283835 3.079321 3.602798 3.636993 6.010771 6.445323 2.884446 2.321438 6.650590 7.421934 1.714623 0.000000 3.469495 6.310477 2.132036 4.172083 6.696122 5.018173 5.464871 4.548778 4.046005 2.751936 5.537942 1.108811 4.816460 6.329261 5.977115 4.321184 4.718234 2.464324 5.172836 6.020424 6.270137 3.611559 6.854383 7.587754 0.000000 2.710684 6.112782 2.128274 4.766801 5.194871 4.666868 4.677477 3.427596 4.158630 2.725232 4.171206 1.105293 4.394117 5.379089 5.311387 3.028093 4.896948 2.944437 3.676571 4.856143 6.338097 4.262144 5.209476 6.144590 1.806385 0.000000 3.963829 6.243531 2.066319 4.519890 6.398428 4.925626 5.410374 4.493868 4.445258 3.369121 5.558274 1.100749 4.345652 6.027746 6.201459 3.846572 5.386048 3.649393 5.257345 6.310086 6.241962 3.714113 6.363122 7.370576 1.807883 1.808561 0.000000 C7H15NO4 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 0 0 162.07919999999996 AuxInfo=1/0/N:12,7,11,8,6,9,10,5,2,4,3,1/rA:27OOOONCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s1s7;s4s6;s1s3s9;s5s8;s3;s6;s7;s7;s8;s9;s10;s11;s11;s2;s4;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0897582 0.7234691 0.4850005 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= 5253 NPrTT= 26403 LenC2= 4997 LenP2D= 17165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.05D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.353463058070 -630.393132725240 -0.039669667170 -630.571585828712 -0.178453103472 -630.579666894936 -0.008081066224 -630.583268725774 -0.003601830839 -630.583409090593 -0.000140364819 -630.583412822579 -0.000003731986 -630.583447893657 -0.000035071078 -630.583447866020 0.000000027637 -630.583448050986 -0.000000184966 -630.583448060699 -0.000000009713 -630.583448061805 -0.000000001106 -630.583448061891 -0.000000000086 -630.583448061892 -0.000000000001 -630.583448062 14 6.276770219856e+02 -3.087039356331e+03 1.024113533767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862817. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 8.52D+01 1.75D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 1.11D+01 3.62D-01. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 3.15D-02 1.97D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 1.00D-05 2.42D-04. 42 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 4.54D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 2.20D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.935 2.884 98.379 0.780 -2.457 77.662 152.857 3.857 146.409 -0.753 -3.933 134.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082S 2017-10-19T19:32:51.000+02:00 -18.78304 -18.77192 -18.76093 -18.74555 -13.97514 -10.00129 -9.95026 -9.94660 -9.94504 -9.94339 -9.92436 -9.88863 -0.97620 -0.93282 -0.91868 -0.90811 -0.79942 -0.71429 -0.69859 -0.63726 -0.60875 -0.56950 -0.54589 -0.51062 -0.47384 -0.46105 -0.45485 -0.44554 -0.42772 -0.41988 -0.40050 -0.39324 -0.37899 -0.37381 -0.36347 -0.35251 -0.32531 -0.32413 -0.31369 -0.30496 -0.28905 -0.27008 -0.26155 -0.23709 -0.23378 -0.22152 -0.20095 -0.17843 0.02861 0.04121 0.05614 0.08259 0.09096 0.09529 0.11145 0.11351 0.11591 0.11726 0.12547 0.13109 0.15130 0.15407 0.16253 0.16396 0.17300 0.17837 0.18424 0.18998 0.19917 0.21329 0.22452 0.23533 0.24550 0.25113 0.25779 0.26157 0.27451 0.30548 0.31632 0.32235 0.32681 0.35634 0.36256 0.37254 0.39250 0.40170 0.40912 0.41655 0.43483 0.44407 0.46967 0.48760 0.49441 0.50343 0.52295 0.54796 0.58393 0.60781 0.63717 0.67908 0.69616 0.71013 0.75740 0.77288 0.81778 0.83604 0.84459 0.86697 0.88918 0.90429 0.92629 0.93344 0.94565 0.95086 0.98614 0.99078 0.99700 1.00632 1.02318 1.04863 1.06128 1.07774 1.09177 1.11651 1.13716 1.14162 1.16285 1.18809 1.23327 1.26649 1.30597 1.35796 1.37730 1.46353 1.67677 1.70338 1.77195 1.83731 22.41490 22.50320 22.54776 22.56358 22.62659 22.64257 22.67994 31.45198 41.49928 41.50772 41.55411 41.57656 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 26 27 O O O O N C C C C C C C H H H H H H H H H H H H H H H -0.263513 -0.442795 -0.310075 -0.457289 -0.608450 -0.088882 -0.449163 0.076689 -0.184309 -0.076028 -0.489857 -0.495714 0.214021 0.248571 0.211363 0.217728 0.263230 0.228702 0.228111 0.220417 0.352240 0.354255 0.281337 0.289032 0.212694 0.235412 0.232275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.263513 -0.090555 -0.310075 -0.103033 -0.038081 0.125139 0.010771 0.294416 0.078921 0.152674 -0.041330 0.184666 0.00000 -7.30383961e-01 1.41221669e+00 -2.91826622e-01 1.06934698e+02 2.88438441e+00 9.83789299e+01 7.80338221e-01 -2.45732537e+00 7.76619228e+01 -78.7562 -12.5997 0.0003 0.0009 0.0010 10.5351 17.4559 66.6068 81.9164 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 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|A|A|A|A|A|A -78.7196 66.5461 81.8667 105.6171 131.8033 144.7967 166.8023 189.7582 205.6120 236.3207 300.3722 317.1609 364.7291 377.9914 396.4287 422.1216 452.9280 463.3117 492.8919 532.9314 562.0280 615.3547 697.4072 764.6971 825.7310 849.8208 894.1641 955.6862 980.2865 998.8721 1004.7029 1017.0607 1045.6445 1067.6333 1081.8466 1100.1317 1116.8541 1138.5882 1143.0919 1163.5521 1188.1056 1238.5386 1249.3702 1275.4918 1277.4457 1288.7338 1312.2214 1313.9247 1319.1608 1363.2750 1363.9372 1368.6978 1377.0167 1398.1483 1431.9144 1457.0604 1460.5729 1464.6967 1479.0910 1637.1993 2949.6115 2960.5402 2965.6701 2979.8654 3001.7048 3007.6133 3041.7235 3056.0729 3063.6750 3078.5988 3117.6838 3495.3874 3521.2255 3546.5222 3677.3679 1.0461 3.7973 3.9082 2.3919 1.7252 2.4983 2.5235 3.0393 3.7048 4.6505 4.1298 4.9151 2.8517 2.3327 1.7471 3.4263 1.1440 3.7408 3.5288 1.1542 3.5623 4.5627 4.7397 3.3540 2.6506 1.5279 2.8077 3.2170 2.8160 3.6762 4.9899 3.1218 2.2658 3.4188 1.8014 3.0232 1.2662 1.5730 1.9949 1.8727 1.4595 1.5239 1.3264 1.4086 1.2378 1.2437 1.2356 1.1913 1.2043 1.5378 1.3475 1.3001 1.2825 1.6177 1.1417 1.0510 1.0913 1.0863 1.0522 1.0966 1.0832 1.0341 1.0625 1.0835 1.0632 1.0866 1.1005 1.1003 1.0865 1.1001 1.1017 1.0646 1.0651 1.0452 1.1015 0.0038 0.0099 0.0154 0.0157 0.0177 0.0309 0.0414 0.0645 0.0923 0.1530 0.2195 0.2913 0.2235 0.1964 0.1618 0.3597 0.1383 0.4731 0.5051 0.1931 0.6630 1.0179 1.3582 1.1556 1.0648 0.6501 1.3226 1.7312 1.5944 2.1611 2.9677 1.9026 1.4596 2.2960 1.2422 2.1558 0.9305 1.2014 1.5358 1.4938 1.2138 1.3773 1.2199 1.3502 1.1902 1.2170 1.2535 1.2117 1.2348 1.6839 1.4769 1.4349 1.4328 1.8632 1.3793 1.3146 1.3717 1.3731 1.3562 1.7318 5.5526 5.3404 5.5061 5.6684 5.6440 5.7911 5.9990 6.0548 6.0085 6.1430 6.3094 7.6635 7.7808 7.7459 8.7761 14.6841 1.0012 0.1067 1.8897 1.0726 0.9737 3.5308 5.2620 7.3748 11.9271 10.3836 6.8076 29.0653 24.3798 188.3311 37.0636 49.9926 1.8372 17.2549 243.3240 10.5391 9.9501 26.6700 26.6521 28.9770 12.6504 12.9177 42.5930 112.1733 157.7933 85.6639 68.3147 59.1921 52.7166 3.9990 31.5768 1.1104 15.0023 9.9529 20.1771 3.7288 59.5228 18.1386 8.7899 29.1624 25.7051 8.8269 0.5222 16.6851 13.7314 4.0668 12.9834 17.1766 8.4656 5.8971 10.5805 9.8972 6.4427 11.6652 43.4842 35.4239 60.2422 54.1557 16.9982 24.7333 50.1676 40.4706 42.0672 18.2510 26.2997 22.0222 23.7614 10.0252 3.9637 10.3064 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.04 0.02 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 0.13 -0.03 -0.12 -0.04 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.49 -0.08 -0.37 -0.48 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