Gaussian 09 GINC-KIMIK2031 CBGUSER 000220563 EM64L-G09RevD.01 5-Dec-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32722.inp" -scrdir="/scratch/" chk=000220563.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 000220563 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 4 4 6 9 19 8 6 7 15 16 17 18 8 10 11 13 20 21 12 22 14 23 14 24 25 26 27 28 1.2226 1.2214 1.4949 1.4983 1.0271 1.4757 1.5429 1.4985 1.1133 1.1128 1.1142 1.1118 1.4095 1.4096 1.4121 1.5276 1.1136 1.1125 1.3916 1.0918 1.3884 1.0969 1.4039 1.0918 1.0957 1.0989 1.0956 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 1 1 2 6 6 6 7 7 15 3 3 3 5 5 17 5 5 8 4 4 7 3 3 3 13 13 20 7 7 12 8 8 14 10 10 14 9 9 9 25 25 26 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 19 19 2 8 8 7 15 16 15 16 16 5 17 18 17 18 18 8 10 10 7 11 11 13 20 21 20 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 111.5081 109.463 109.6381 123.7664 117.1334 119.0981 110.6393 109.5067 109.2316 111.2899 110.9933 105.018 108.2888 113.4459 108.378 109.3061 109.9876 107.4077 123.6262 118.4614 117.9122 122.8617 116.3558 120.7816 109.8912 107.2193 113.0333 109.9108 109.8591 106.8249 121.2341 118.9726 119.7931 120.1467 119.1589 120.6942 120.2984 119.9928 119.7088 112.1545 111.1353 110.9877 107.3233 107.5577 107.4599 119.6223 120.2503 120.1273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 19 19 19 6 6 6 19 19 19 1 1 2 2 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 10 10 5 5 8 8 4 4 7 7 3 3 3 20 20 20 21 21 21 7 7 22 22 8 8 23 23 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 5 17 18 5 17 18 13 20 21 13 20 21 7 11 7 11 3 17 18 3 17 18 3 17 18 8 10 8 10 8 10 4 11 4 11 12 22 12 22 14 23 14 23 25 26 27 25 26 27 25 26 27 14 24 14 24 12 28 12 28 11 28 11 28 177.3783 -61.0964 58.0933 -61.1292 60.3961 179.5859 167.9582 -72.6162 44.8386 46.5674 165.993 -76.5523 -163.8113 15.8534 16.7036 -163.6317 -170.0842 65.8738 -51.819 66.888 -57.1539 -174.8468 -47.6144 -171.6563 70.6509 -87.3994 92.8037 34.5878 -145.2091 151.1652 -28.6317 0.6179 -179.0324 -179.5841 0.7656 179.5317 -0.6288 -0.2769 179.5625 179.5568 -0.5861 -0.7711 179.086 -67.6572 52.481 172.0079 174.5756 -65.2862 54.2407 57.3084 177.4466 -63.0265 -0.2152 179.8712 179.9467 0.0331 0.2641 -179.8275 -179.5908 0.3177 0.2234 -179.6852 -179.8628 0.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5763 LenP2D= 19327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.50D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00255 0.00364 0.00430 0.00440 0.01094 0.01500 0.01742 0.02009 0.02034 0.02054 0.02088 0.02121 0.02132 0.02167 0.03049 0.04219 0.04293 0.04671 0.05451 0.05478 0.05534 0.05578 0.05608 0.08797 0.09032 0.09223 0.09350 0.11453 0.12500 0.12617 0.13094 0.15831 0.15969 0.15988 0.16000 0.16005 0.16048 0.16179 0.21451 0.21737 0.22015 0.22055 0.22612 0.23033 0.24002 0.25029 0.25195 0.26354 0.28334 0.29607 0.30524 0.32201 0.32220 0.32335 0.32361 0.32440 0.32642 0.32799 0.33216 0.33836 0.34105 0.34174 0.34224 0.34598 0.34616 0.34865 0.34931 0.39045 0.41179 0.43229 0.43975 0.45023 0.46242 0.47850 0.65499 0.80762 0.94315 RFO step: Lambda=-4.49487011D-08. 1 2 3 0.00170548 0.00000206 0.00000000 0.00000176 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.44297 2.44424 2.79119 2.79999 1.94911 2.81079 2.93412 2.87060 2.08530 2.08771 2.10807 2.09421 2.69537 2.68629 2.67810 2.90719 2.09407 2.11503 2.66373 2.07116 2.65527 2.06564 2.67516 2.06983 2.09206 2.08632 2.08796 2.06816 1.99902 1.93189 1.93282 2.14753 2.05591 2.07966 1.95709 1.88711 1.88045 1.94156 1.91108 1.88410 1.91388 1.97772 1.88626 1.90348 1.90774 1.87343 2.20042 2.06088 2.02188 2.13032 2.01406 2.13873 1.93303 1.88187 1.96405 1.91228 1.91051 1.86005 2.13763 2.05803 2.08752 2.09006 2.07115 2.12198 2.09515 2.09129 2.09672 1.93876 1.92548 1.93458 1.88609 1.87928 1.89810 2.08269 2.09509 2.10540 3.04061 -1.11132 0.96245 -1.04252 1.08873 -3.12068 3.11748 -1.07360 0.97268 0.91791 3.01002 -1.22689 -2.77171 0.35746 0.38359 -2.77043 3.11668 0.94171 -1.10162 0.96986 -1.20511 3.03474 -1.06234 3.04588 1.00254 -1.56554 1.57760 0.55025 -2.58980 2.63132 -0.50872 -0.00908 -3.13735 3.13100 0.00272 -3.12826 0.01734 0.01472 -3.12286 3.13558 -0.00781 -0.01851 3.12129 -1.08599 1.00515 3.10861 3.12339 -1.06866 1.03481 1.08955 -3.10250 -0.99903 -0.01637 3.13318 3.12115 -0.01249 0.01685 -3.12886 -3.12289 0.01459 -0.00005 -3.13751 3.13356 -0.00389 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00005 -0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00002 -0.00006 -0.00010 -0.00006 0.00003 -0.00004 0.00003 0.00000 -0.00001 -0.00008 0.00000 -0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 0.00006 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00014 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00014 -0.00001 0.00004 0.00013 0.00008 0.00000 -0.00017 0.00003 0.00001 0.00004 -0.00004 0.00010 -0.00005 -0.00017 0.00004 0.00014 0.00005 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00011 0.00012 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00024 0.00034 0.00027 0.00029 0.00039 0.00033 0.00019 0.00023 0.00022 0.00006 0.00010 0.00009 0.00200 0.00221 0.00216 0.00237 0.00071 0.00063 0.00056 0.00074 0.00066 0.00059 0.00066 0.00058 0.00051 -0.00150 -0.00119 -0.00153 -0.00122 -0.00134 -0.00103 0.00048 0.00025 0.00018 -0.00005 -0.00017 -0.00011 0.00010 0.00017 -0.00023 -0.00028 -0.00002 -0.00007 -0.00022 -0.00020 -0.00022 -0.00028 -0.00026 -0.00028 -0.00023 -0.00021 -0.00023 -0.00008 -0.00008 -0.00015 -0.00015 0.00005 0.00005 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00015 0.00005 0.00003 -0.00004 0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00023 -0.00017 -0.00006 -0.00002 0.00003 0.00008 0.00005 -0.00006 -0.00009 -0.00002 0.00002 0.00011 -0.00009 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00009 0.00005 0.00000 -0.00006 -0.00001 0.00001 0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00007 -0.00003 0.00003 -0.00008 -0.00003 0.00007 0.00004 0.00000 0.00009 0.00006 0.00001 0.00101 0.00106 0.00090 0.00095 -0.00020 -0.00016 -0.00008 -0.00028 -0.00023 -0.00016 -0.00023 -0.00019 -0.00011 -0.00091 -0.00094 -0.00084 -0.00088 -0.00096 -0.00099 0.00032 0.00026 0.00035 0.00030 -0.00012 -0.00007 -0.00015 -0.00010 -0.00030 -0.00018 -0.00025 -0.00013 -0.00025 -0.00025 -0.00029 -0.00018 -0.00018 -0.00022 -0.00022 -0.00022 -0.00027 -0.00005 0.00001 -0.00010 -0.00004 0.00004 0.00010 -0.00009 -0.00002 0.00011 0.00004 0.00005 -0.00002 -0.00005 0.00002 0.00009 0.00003 -0.00003 -0.00014 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00009 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00014 0.00000 0.00022 -0.00015 -0.00007 -0.00004 0.00002 -0.00006 0.00005 -0.00002 0.00004 0.00006 0.00002 -0.00006 -0.00005 0.00003 0.00000 -0.00002 0.00007 -0.00005 -0.00013 -0.00005 0.00019 0.00005 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00006 0.00000 -0.00015 0.00014 0.00001 0.00006 -0.00003 -0.00003 0.00004 -0.00007 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00028 0.00027 0.00025 0.00032 0.00032 0.00029 0.00026 0.00028 0.00022 0.00014 0.00016 0.00010 0.00301 0.00327 0.00306 0.00332 0.00051 0.00048 0.00049 0.00046 0.00042 0.00043 0.00043 0.00039 0.00040 -0.00241 -0.00213 -0.00237 -0.00210 -0.00230 -0.00202 0.00080 0.00052 0.00053 0.00025 -0.00029 -0.00017 -0.00004 0.00007 -0.00054 -0.00046 -0.00027 -0.00020 -0.00047 -0.00045 -0.00052 -0.00046 -0.00043 -0.00050 -0.00046 -0.00043 -0.00050 -0.00013 -0.00007 -0.00025 -0.00019 0.00009 0.00015 0.00001 0.00008 0.00011 0.00004 0.00005 -0.00002 2.44292 2.44426 2.79127 2.80002 1.94909 2.81065 2.93410 2.87061 2.08527 2.08771 2.10806 2.09423 2.69528 2.68631 2.67804 2.90720 2.09407 2.11503 2.66373 2.07117 2.65533 2.06563 2.67514 2.06982 2.09203 2.08633 2.08795 2.06816 1.99892 1.93203 1.93282 2.14775 2.05576 2.07959 1.95706 1.88713 1.88039 1.94161 1.91107 1.88414 1.91394 1.97774 1.88620 1.90342 1.90777 1.87344 2.20040 2.06095 2.02183 2.13019 2.01401 2.13891 1.93307 1.88183 1.96403 1.91229 1.91053 1.86004 2.13756 2.05809 2.08752 2.08991 2.07128 2.12199 2.09521 2.09125 2.09669 1.93881 1.92541 1.93460 1.88612 1.87928 1.89807 2.08270 2.09508 2.10540 3.04089 -1.11105 0.96270 -1.04220 1.08904 -3.12039 3.11774 -1.07333 0.97289 0.91805 3.01017 -1.22679 -2.76870 0.36073 0.38665 -2.76711 3.11719 0.94219 -1.10114 0.97032 -1.20468 3.03517 -1.06191 3.04627 1.00294 -1.56795 1.57547 0.54787 -2.59190 2.62903 -0.51074 -0.00828 -3.13683 3.13152 0.00297 -3.12855 0.01717 0.01468 -3.12279 3.13505 -0.00827 -0.01878 3.12109 -1.08646 1.00470 3.10810 3.12293 -1.06909 1.03431 1.08910 -3.10293 -0.99953 -0.01650 3.13311 3.12090 -0.01268 0.01694 -3.12871 -3.12288 0.01466 0.00006 -3.13746 3.13361 -0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.009573 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.995872e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 4 4 6 9 19 8 6 7 15 16 17 18 8 10 11 13 20 21 12 22 14 23 14 24 25 26 27 28 1.2928 1.2934 1.477 1.4817 1.0314 1.4874 1.5527 1.5191 1.1035 1.1048 1.1155 1.1082 1.4263 1.4215 1.4172 1.5384 1.1081 1.1192 1.4096 1.096 1.4051 1.0931 1.4156 1.0953 1.1071 1.104 1.1049 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 1 1 2 6 6 6 7 7 15 3 3 3 5 5 17 5 5 8 4 4 7 3 3 3 13 13 20 7 7 12 8 8 14 10 10 14 9 9 9 25 25 26 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 19 19 2 8 8 7 15 16 15 16 16 5 17 18 17 18 18 8 10 10 7 11 11 13 20 21 20 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 114.5352 110.6889 110.7424 123.0446 117.7947 119.1557 112.1332 108.1236 107.7419 111.2431 109.497 107.9509 109.6573 113.3149 108.0749 109.0611 109.3056 107.3397 126.0746 118.0799 115.8454 122.0585 115.3974 122.5401 110.7543 107.8232 112.5319 109.5656 109.4639 106.5732 122.4769 117.9165 119.6062 119.7515 118.6679 121.5805 120.0431 119.8219 120.1334 111.0829 110.3219 110.8432 108.0647 107.6746 108.753 119.3293 120.0397 120.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 9 9 19 19 19 6 6 6 19 19 19 1 1 2 2 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 10 10 5 5 8 8 4 4 7 7 3 3 3 20 20 20 21 21 21 7 7 22 22 8 8 23 23 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 5 17 18 5 17 18 13 20 21 13 20 21 7 11 7 11 3 17 18 3 17 18 3 17 18 8 10 8 10 8 10 4 11 4 11 12 22 12 22 14 23 14 23 25 26 27 25 26 27 25 26 27 14 24 14 24 12 28 12 28 11 28 11 174.2142 -63.6741 55.1446 -59.7323 62.3794 -178.8019 178.6182 -61.5129 55.7302 52.5924 172.4613 -70.2956 -158.8071 20.4808 21.9779 -158.7342 178.5728 53.9563 -63.1184 55.569 -69.0476 173.8778 -60.8676 174.5159 57.4412 -89.6989 90.3898 31.5267 -148.3846 150.7638 -29.1476 -0.5202 -179.7571 179.3929 0.156 -179.2362 0.9935 0.8435 -178.9268 179.6556 -0.4472 -1.0603 178.8369 -62.2225 57.5907 178.1105 178.9573 -61.2295 59.2903 62.4269 -177.7599 -57.2401 -0.9379 179.5178 178.8286 -0.7157 0.9655 -179.2703 -178.9286 0.8357 -0.003 -179.7659 179.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.155577 0.000000 5.984540 3.956874 0.000000 1.222605 1.221391 4.796216 0.000000 4.231602 2.732062 2.462268 3.040091 0.000000 4.827981 3.017297 1.494891 3.618229 1.542889 0.000000 3.590154 2.855635 3.788821 2.534101 1.498507 2.501186 0.000000 2.306138 2.328668 4.717591 1.475740 2.563463 3.358115 1.409464 0.000000 6.935352 4.892942 1.498272 5.792362 3.815977 2.474238 4.963449 5.787881 0.000000 4.711520 4.249441 4.541983 3.796509 2.499151 3.340940 1.409591 2.415288 5.628847 0.000000 2.685689 3.550076 6.019627 2.453999 3.850840 4.597468 2.453114 1.412102 7.015042 2.792222 0.000000 4.904878 5.011657 5.863297 4.265133 3.792383 4.565923 2.440849 2.791534 6.863714 1.391586 2.413614 0.000000 8.054712 5.924801 2.477059 6.945412 4.932366 3.806614 6.242609 7.078439 1.527602 6.941187 8.373586 8.236986 0.000000 4.069048 4.734679 6.501993 3.742737 4.328215 5.090004 2.830781 2.427161 7.482185 2.424579 1.388441 1.403875 8.885064 0.000000 3.854642 2.228723 2.762019 2.747402 1.113288 2.183355 2.167115 2.765635 4.158391 3.369132 4.140270 4.551301 5.063490 4.864489 0.000000 5.203560 3.780620 2.601017 4.054709 1.112751 2.179389 2.162986 3.429696 4.017583 2.637113 4.582238 4.008302 4.968341 4.812412 1.766249 0.000000 4.224558 2.382484 2.191255 3.094853 2.181440 1.114207 2.796026 3.179686 2.792559 3.846248 4.399748 4.885006 4.121827 5.119302 2.494408 3.095834 0.000000 5.411864 3.852354 2.125761 4.231538 2.188457 1.111813 2.693474 3.661298 2.690061 3.092934 4.674639 4.224890 4.150518 4.906180 3.105232 2.590314 1.794102 0.000000 5.803326 3.695609 1.027111 4.680119 2.665020 2.076742 4.092907 4.862858 2.081862 5.043548 6.243701 6.366456 2.583269 6.884428 2.528333 2.864652 2.491012 2.980011 0.000000 7.484364 5.564938 2.114915 6.315035 4.147347 2.797722 5.129348 6.074256 1.113633 5.530003 7.182448 6.707844 2.175419 7.457562 4.731259 4.219000 3.278326 2.555139 2.964223 0.000000 6.596053 4.611557 2.187864 5.536579 4.137987 2.668627 5.109023 5.695757 1.112479 5.893055 6.874972 7.018829 2.173889 7.458660 4.413875 4.599049 2.526969 2.901579 2.591514 1.787450 0.000000 5.686334 4.948063 4.338973 4.687441 2.677251 3.397697 2.161036 3.404993 5.397667 1.091843 3.884046 2.153720 6.627692 3.412636 3.657595 2.395850 4.158785 3.005236 4.944956 5.163185 5.842181 0.000000 2.345551 3.821315 6.819355 2.627119 4.730071 5.406851 3.438139 2.169461 7.761309 3.888973 1.096886 3.415067 9.100901 2.164657 4.852846 5.539237 5.032537 5.558620 6.957320 8.001160 7.505866 4.980813 0.000000 5.969372 6.087056 6.582527 5.356680 4.654768 5.367120 3.427207 3.883282 7.525274 2.155779 3.401222 1.091756 8.887024 2.163787 5.482664 4.688405 5.784099 4.878302 7.165913 7.235572 7.748288 2.479849 4.316385 0.000000 7.848480 5.696837 2.816564 6.815319 5.113819 4.112584 6.471212 7.164105 2.190102 7.344744 8.513226 8.645198 1.095709 9.171998 5.007500 5.251252 4.251886 4.689738 2.511364 3.102334 2.520729 7.144007 9.154745 9.385773 0.000000 8.532127 6.414786 2.683077 7.385200 5.034784 4.137730 6.413447 7.396472 2.179812 6.992700 8.698109 8.336974 1.098858 9.111662 5.187640 4.827235 4.687612 4.448788 2.790747 2.560007 3.096124 6.538964 9.500175 8.915574 1.767795 0.000000 8.889778 6.785580 3.433573 7.799749 5.885306 4.634992 7.116852 7.928100 2.175493 7.752783 9.174775 9.002451 1.095593 9.655040 6.082453 5.944523 4.862123 4.815447 3.639244 2.485456 2.539817 7.417556 9.885827 9.609322 1.767815 1.769250 0.000000 4.720121 5.675476 7.569604 4.607528 5.417553 6.144327 3.920318 3.417536 8.504925 3.410799 2.153859 2.166441 9.930479 1.089553 5.936296 5.876088 6.130307 5.900736 7.966852 8.436363 8.443756 4.310109 2.497254 2.491822 10.231303 10.169355 10.672097 0.000000 1.1498046 0.3564115 0.2853790 -9.94536 -9.93213 -9.93068 -9.92706 -9.92555 -9.91732 -9.91414 -9.90285 -9.87934 -1.17284 -1.00047 -0.82510 -0.81383 -0.74635 -0.73107 -0.68261 -0.65495 -0.62935 -0.57521 -0.55400 -0.54344 -0.53018 -0.50299 -0.49482 -0.45966 -0.45355 -0.43971 -0.42141 -0.41681 -0.40684 -0.39147 -0.38029 -0.37718 -0.35626 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22.66180 22.68361 22.77151 31.33768 31.51336 41.48064 41.59363 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79688 -18.79505 -14.22166 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6.608723 9.575953 9.005292 1.789556 0.000000 9.077160 6.823177 3.446847 7.914619 5.916401 4.666433 7.197502 8.043884 2.190241 7.869399 9.310858 9.143612 1.104899 9.805021 6.033042 6.002241 4.958233 4.806928 3.687312 2.521406 2.512223 7.534538 10.009279 9.750214 1.785821 1.795558 0.000000 4.773533 5.749331 7.673194 4.625749 5.492778 6.240612 3.976229 3.434860 8.645728 3.442481 2.170649 2.186440 10.069486 1.094425 6.022192 5.913641 6.079165 6.123707 7.999996 8.566027 8.638939 4.345950 2.525510 2.523111 10.345436 10.278372 10.830646 0.000000 1.1308545 0.3452279 0.2763102 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5740 LenP2D= 19202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.085364260241 -648.141258290229 -0.055894029988 -648.138089393935 0.003168896294 -646.584832982830 1.553256411105 -646.584749555571 0.000083427259 -644.223674555430 2.361075000141 -647.506597491022 -3.282922935592 -644.787570271632 2.719027219390 -648.293415022780 -3.505844751148 -648.303686036885 -0.010271014105 -648.440256775556 -0.136570738671 -648.455964920658 -0.015708145102 -648.469224937338 -0.013260016680 -648.469949949153 -0.000725011815 -648.470019383026 -0.000069433873 -648.470023248736 -0.000003865709 -648.470024477162 -0.000001228427 -648.470024574102 -0.000000096940 -648.470024596059 -0.000000021957 -648.470024599361 -0.000000003301 -648.470024600123 -0.000000000762 -648.470024600176 -0.000000000053 -648.470024600195 -0.000000000020 -648.470024600 23 6.460794440492e+02 -3.254723218796e+03 1.089028443441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48702546e-01 -1.34500883e+00 -2.77205492e-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 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.070220063 0.064291883 -0.004634407 0.093304600 0.020920831 0.005703640 -0.002847773 -0.000416304 -0.017780111 -0.022024697 -0.064216562 -0.000925678 0.007902641 0.001012949 0.012825306 0.008378810 -0.003782794 0.006885642 0.006652805 0.004156602 0.006795993 -0.011688106 -0.013598397 -0.004008491 -0.003390370 -0.007857921 0.007261946 0.004730304 -0.002629614 0.001624029 -0.003668859 0.016787950 -0.002673342 -0.007034190 -0.011290464 -0.002666667 0.003534659 -0.003543689 -0.000125785 -0.008419654 -0.005331225 -0.002515352 0.001012561 -0.003645810 -0.005295657 -0.001198090 -0.000596476 -0.007368241 0.000922483 -0.000840063 0.000299846 0.001421303 0.001023352 0.002769335 0.000752166 0.004320042 0.003175609 0.000281916 0.003266567 0.000908046 -0.001283633 0.002707405 -0.001190455 0.002155487 -0.000722185 0.001724985 0.002198834 -0.001049801 0.000873643 -0.000751196 -0.002551600 0.000000252 -0.000783964 0.007198776 0.001710212 -0.001103970 -0.003542900 0.002615343 0.004351317 0.000004128 -0.004768670 -0.003185321 -0.000074681 -0.001220970 0.093304600 0.017282498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.486743858317 -648.486781127175 -0.000037268858 -648.486780912304 0.000000214871 -648.486780551615 0.000000360689 -648.486781377550 -0.000000825935 -648.486781573868 -0.000000196317 -648.486781575113 -0.000000001246 -648.486781575156 -0.000000000042 -648.486781575166 -0.000000000010 -648.486781575 9 6.453607418899e+02 -3.229367699509e+03 1.076863238887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.801120 -18.800002 -14.211352 -13.975611 -9.978357 -9.953022 -9.937899 -9.937320 -9.933934 -9.931571 -9.920289 -9.915733 -9.907839 -9.881798 -1.109490 -0.952937 -0.822251 -0.815409 -0.741586 -0.730385 -0.683002 -0.653691 -0.629664 -0.576975 -0.555955 -0.542080 -0.534105 -0.492039 -0.470791 -0.456384 -0.451501 -0.437040 -0.423090 -0.417411 -0.409169 -0.389202 -0.383198 -0.378366 -0.355622 -0.345953 -0.337890 -0.327026 -0.318531 -0.308284 -0.305678 -0.295770 -0.268154 -0.261831 -0.256013 -0.246640 -0.234951 -0.165629 -0.137183 -0.064370 -0.052454 0.052939 0.068200 0.070993 0.094336 0.097574 0.103963 0.113281 0.114303 0.124761 0.128942 0.135554 0.146751 0.154192 0.166866 0.168179 0.169147 0.180113 0.184397 0.188101 0.200981 0.204274 0.205630 0.220278 0.229761 0.241847 0.248094 0.251191 0.263883 0.266175 0.278535 0.292165 0.300028 0.308468 0.313897 0.323353 0.335353 0.340027 0.347545 0.355287 0.356999 0.362492 0.378978 0.381621 0.390987 0.400484 0.407780 0.422512 0.445800 0.460745 0.472692 0.483012 0.486225 0.523719 0.528812 0.553575 0.568818 0.586299 0.598498 0.601857 0.614246 0.636425 0.670500 0.685482 0.700654 0.718125 0.741454 0.755024 0.785197 0.796581 0.828869 0.865723 0.885610 0.900737 0.909576 0.924505 0.952455 0.953934 0.980648 0.993832 1.003222 1.034623 1.052232 1.062378 1.080769 1.094861 1.110304 1.134653 1.142506 1.176413 1.189697 1.223016 1.263799 1.279807 1.349175 1.395992 1.452140 1.526708 1.604472 1.732720 22.289269 22.506062 22.529306 22.551427 22.590799 22.631894 22.640481 22.650489 22.669458 22.750694 31.339743 31.512004 41.455193 41.547244 29.116555 29.116824 22.047016 22.049086 15.953999 15.955492 15.953911 15.955560 15.955596 15.954488 15.958991 15.959903 15.956013 15.957156 2.494542 2.821090 1.625692 1.681696 1.800955 1.563564 1.513842 1.733093 1.743910 1.517391 1.554885 1.310484 1.789198 1.913986 1.646465 1.658635 1.738609 1.553499 1.434565 1.360817 1.248634 1.169158 1.101514 1.299116 1.118070 1.375794 1.292067 1.244186 1.165906 1.236194 1.412275 1.119463 2.339555 1.515071 2.272751 1.306650 2.483565 1.632893 2.494135 1.444814 1.761451 2.707937 1.629660 1.361389 1.282219 1.075094 1.650605 1.236976 1.193931 1.534040 1.424083 1.215289 1.495912 1.156287 1.492809 1.179152 1.296803 1.138781 1.540814 1.466693 1.928312 1.829179 1.367832 1.697303 1.257197 1.413887 1.447174 1.488245 1.522139 1.430350 1.353091 1.357315 1.262492 1.584694 1.798135 1.833035 1.642429 2.051879 1.957687 1.828784 1.436261 1.833108 1.803093 2.312586 1.856033 2.012749 2.069944 1.635012 2.360030 2.156369 2.420043 2.085671 2.280578 2.191968 2.033261 2.507780 2.155567 2.316237 3.006698 2.179668 2.142314 1.965935 2.535923 2.193486 2.569467 2.567288 2.323958 2.329635 2.397453 2.291995 2.423679 2.686949 2.901641 2.856827 2.739397 2.972514 2.934333 2.928082 2.944603 2.975692 2.835797 2.734977 2.620808 2.899906 2.595629 2.655385 2.664524 2.704559 2.854719 2.718533 2.653789 2.707236 2.626996 2.688591 3.555305 3.177953 2.999434 3.979800 4.462288 5.338674 57.408616 57.409239 57.405872 57.403780 57.408120 57.385760 57.395569 57.396851 57.383935 57.383238 80.066927 80.073270 105.851106 105.839024 6.453607418899D+02 PT1904S Tue Dec 5 17:42:19 2017 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 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.184874 -0.187428 -0.280952 0.029237 -0.560341 -0.387352 0.435297 0.128359 -0.324001 -0.386173 -0.362921 -0.230215 -0.708224 -0.218510 0.234379 0.233237 0.235280 0.211855 0.246860 0.208584 0.186494 0.256393 0.278997 0.238874 0.211959 0.233587 0.218142 0.243458 0.00000 -9.95302 -9.93790 -9.93732 -9.93393 -9.93157 -9.92029 -9.91573 -9.90784 -9.88180 -1.10949 -0.95294 -0.82225 -0.81541 -0.74159 -0.73038 -0.68300 -0.65369 -0.62966 -0.57697 -0.55595 -0.54208 -0.53411 -0.49204 -0.47079 -0.45638 -0.45150 -0.43704 -0.42309 -0.41741 -0.40917 -0.38920 -0.38320 -0.37837 -0.35562 -0.34595 -0.33789 -0.32703 -0.31853 -0.30828 -0.30568 -0.29577 -0.26815 -0.26183 -0.25601 -0.24664 -0.23495 -0.16563 -0.13718 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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0.24765 0.51038 0.28383 0.50894 0.26077 0.50989 0.27848 0.51402 0.24356 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 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.205416 -0.208330 -0.282634 0.012256 -0.548613 -0.367915 0.434520 0.167672 -0.324663 -0.376477 -0.354533 -0.231522 -0.687366 -0.220891 0.233398 0.228982 0.223385 0.208813 0.249651 0.207942 0.183598 0.248581 0.281672 0.237747 0.205788 0.230294 0.211636 0.242425 0.00000 -2.99905155e-01 -1.57045145e+00 -3.39417986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7623 -3.9917 -0.8627 4.1544 -74.9527 -89.3332 -84.3230 9.2961 1.0464 0.4526 7.9170 -6.4636 -1.4534 9.2961 1.0464 0.4526 -55.5499 -48.6804 5.1607 -7.6767 -8.6410 -24.9545 -8.4834 8.6224 -0.9288 5.6467 -3728.5191 -1110.2761 -221.1599 113.1590 41.9066 118.1691 -24.1315 19.5748 -15.2222 -833.5925 -707.4276 -210.7794 19.7614 20.0554 0.3399 0 -648.4867816 9.299E-9 1.741E-5 5.8860823,-4.805509,-1.0805733,6.9114252,0.7779723,0.336524 C01 [X(C10H14N2O2)] -0.2999052 -1.5704514 -0.339418 @ -0.000016836 -0.000010279 0.000010439 0.000019840 0.000014132 -0.000006251 0.000013334 0.000009720 0.000032124 -0.000000747 0.000015828 -0.000034123 0.000004560 -0.000012888 0.000038473 -0.000027699 -0.000009454 -0.000014618 0.000028189 0.000070554 0.000004260 -0.000030275 -0.000053160 0.000016445 0.000015549 -0.000007562 -0.000017423 -0.000012650 -0.000027699 -0.000010841 -0.000001146 0.000062621 -0.000002421 0.000002578 0.000021844 0.000007578 0.000012362 0.000019293 -0.000001579 0.000002245 -0.000026821 0.000006616 0.000004472 -0.000007745 -0.000014594 -0.000004385 0.000003018 -0.000006091 0.000003838 -0.000007694 0.000000318 0.000005029 -0.000006634 0.000000756 0.000001570 -0.000010179 -0.000009592 -0.000007385 -0.000002804 -0.000001439 -0.000004663 -0.000004838 0.000001416 -0.000005538 -0.000003096 0.000004513 0.000001847 0.000000610 0.000005252 -0.000000479 0.000002860 0.000004461 0.000004081 -0.000014399 -0.000013317 -0.000007867 -0.000008129 -0.000005377 0.000001985 -0.000011093 0.000000258 -0.000001809 0.000003995 0.000004757 180.11919999999992 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000220563 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19280.inp" -scrdir="/scratch/" chk=000220563-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 000220563 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000024 0.035949 0.010381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.6569024785 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273277 0.000000 6.047789 3.901835 0.000000 1.292762 1.293438 4.802844 0.000000 4.354741 2.822890 2.476963 3.110496 0.000000 5.054984 3.143238 1.477033 3.767278 1.552669 0.000000 3.667980 2.910016 3.834335 2.549303 1.519057 2.548641 0.000000 2.382624 2.399982 4.759450 1.487406 2.625567 3.470856 1.426330 0.000000 7.114890 4.923300 1.481691 5.895015 3.835718 2.488897 5.033137 5.891324 0.000000 4.776074 4.309884 4.650070 3.806736 2.522127 3.369947 1.421526 2.413081 5.731269 0.000000 2.735551 3.610787 6.081310 2.455396 3.920965 4.711476 2.493474 1.417191 7.137270 2.809606 0.000000 4.975425 5.088091 5.982320 4.286562 3.843111 4.622300 2.481841 2.801869 6.988801 1.409582 2.434540 0.000000 8.222906 5.965092 2.485489 7.048970 4.954523 3.835418 6.309363 7.180760 1.538421 7.040528 8.492951 8.359491 0.000000 4.131358 4.810462 6.600904 3.761306 4.398580 5.183356 2.881810 2.441123 7.616221 2.447240 1.405107 1.415631 9.016770 0.000000 3.958216 2.303707 2.666550 2.807532 1.103491 2.166660 2.177140 2.824223 4.096326 3.394938 4.211345 4.611317 5.007577 4.943075 0.000000 5.290442 3.872775 2.703847 4.101128 1.104767 2.162573 2.155986 3.456732 4.061603 2.629412 4.616117 4.022184 5.018481 4.844245 1.785963 0.000000 4.493454 2.570751 2.174931 3.266125 2.187811 1.115542 2.746336 3.222780 2.839340 3.737133 4.410809 4.786760 4.238062 5.071320 2.555274 3.083258 0.000000 5.771142 4.067931 2.103676 4.494397 2.185552 1.108206 2.819567 3.891256 2.690429 3.174635 4.928192 4.361951 4.122077 5.120641 3.081076 2.470781 1.791494 0.000000 5.747722 3.536171 1.031427 4.588181 2.689612 2.078923 4.096847 4.830539 2.083690 5.123603 6.222701 6.443915 2.652619 6.917810 2.436414 3.032549 2.505159 2.974725 0.000000 7.656585 5.579511 2.104398 6.398779 4.112293 2.737073 5.166511 6.153980 1.108136 5.601292 7.290872 6.809487 2.176354 7.575457 4.624454 4.189220 3.211156 2.468015 2.973250 0.000000 6.877578 4.713977 2.172330 5.729377 4.233351 2.771277 5.245323 5.876403 1.119224 6.043529 7.067612 7.191264 2.183318 7.650314 4.436980 4.702079 2.663428 3.032874 2.550743 1.785543 0.000000 5.751890 5.007794 4.474650 4.701509 2.675713 3.391751 2.163525 3.406924 5.498899 1.096010 3.905478 2.171325 6.725165 3.437910 3.661594 2.364421 4.028005 2.987037 5.076198 5.228035 5.980406 0.000000 2.362298 3.856381 6.849728 2.608041 4.789077 5.521037 3.465426 2.165545 7.870646 3.902035 1.093087 3.438392 9.206557 2.185831 4.911246 5.564232 5.066447 5.827678 6.888902 8.104122 7.691361 4.997824 0.000000 6.042740 6.164430 6.713167 5.381791 4.695080 5.402620 3.464883 3.897111 7.648086 2.173067 3.429452 1.095306 9.007157 2.181859 5.536719 4.691148 5.657782 4.972004 7.265037 7.335506 7.910262 2.495782 4.351889 0.000000 7.983460 5.714999 2.777183 6.895771 5.127349 4.155231 6.517493 7.244539 2.194913 7.423391 8.607028 8.746529 1.107069 9.280056 4.940714 5.297803 4.423998 4.688914 2.511747 3.104798 2.550626 7.222140 9.232354 9.485915 0.000000 8.665690 6.450490 2.727870 7.462690 5.030620 4.129451 6.453146 7.470278 2.182973 7.064234 8.787992 8.429817 1.104035 9.213180 5.117503 4.853215 4.768591 4.336408 2.951093 2.525693 3.104011 6.608722 9.575952 9.005292 1.789556 0.000000 9.077160 6.823177 3.446847 7.914619 5.916401 4.666433 7.197501 8.043883 2.190241 7.869399 9.310857 9.143612 1.104899 9.805021 6.033042 6.002241 4.958232 4.806928 3.687311 2.521407 2.512222 7.534537 10.009278 9.750214 1.785821 1.795559 0.000000 4.773533 5.749332 7.673194 4.625749 5.492778 6.240612 3.976230 3.434860 8.645728 3.442481 2.170649 2.186440 10.069486 1.094425 6.022192 5.913642 6.079166 6.123707 7.999996 8.566027 8.638939 4.345950 2.525510 2.523112 10.345436 10.278372 10.830646 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,9,12,14,10,11,5,6,7,8,3,4,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s3;s7;s8;s10;s9;s11s12;s5;s5;s6;s6;s3;s9;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1308543 0.3452279 0.2763102 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= 6328 NPrTT= 32214 LenC2= 5740 LenP2D= 19202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.085763384787 -648.157545439369 -0.071782054583 -648.172554235393 -0.015008796024 -646.587337998126 1.585216237267 -648.418613551180 -1.831275553054 -647.860323742587 0.558289808594 -648.411421257935 -0.551097515348 -648.466897303174 -0.055476045239 -648.483483287183 -0.016585984009 -648.486494933447 -0.003011646264 -648.486762211876 -0.000267278429 -648.486767984263 -0.000005772388 -648.486761782155 0.000006202109 -648.486761646337 0.000000135818 -648.486761858188 -0.000000211851 -648.486761904870 -0.000000046681 -648.486762044357 -0.000000139488 -648.486762047821 -0.000000003464 -648.486762047871 -0.000000000050 -648.486762047872 -0.000000000001 -648.486762047869 0.000000000003 -648.486762048 21 6.453607590411e+02 -3.229367658093e+03 1.076863234525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191944. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 3.96D+02 1.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 7.33D+02 9.60D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 1.07D+00 9.60D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 5.63D-04 3.14D-03. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 8.59D-08 2.29D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 8.08D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.51D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.607 6.520 145.249 12.005 -0.743 79.748 337.465 -2.467 306.826 34.035 -3.725 131.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.600S Tue Dec 5 17:47:39 2017 -18.80112 -18.80000 -14.21135 -13.97561 -9.97836 -9.95302 -9.93790 -9.93732 -9.93393 -9.93157 -9.92029 -9.91573 -9.90784 -9.88180 -1.10949 -0.95294 -0.82225 -0.81541 -0.74159 -0.73038 -0.68300 -0.65369 -0.62966 -0.57697 -0.55596 -0.54208 -0.53410 -0.49204 -0.47079 -0.45638 -0.45150 -0.43704 -0.42309 -0.41741 -0.40917 -0.38920 -0.38320 -0.37837 -0.35562 -0.34595 -0.33789 -0.32703 -0.31853 -0.30828 -0.30568 -0.29577 -0.26815 -0.26183 -0.25601 -0.24664 -0.23495 -0.16563 -0.13718 -0.06437 -0.05245 0.05294 0.06820 0.07099 0.09433 0.09757 0.10396 0.11328 0.11430 0.12476 0.12894 0.13555 0.14675 0.15419 0.16686 0.16818 0.16915 0.18011 0.18440 0.18810 0.20098 0.20427 0.20563 0.22028 0.22976 0.24185 0.24809 0.25119 0.26388 0.26618 0.27853 0.29216 0.30003 0.30847 0.31388 0.32335 0.33534 0.34003 0.34754 0.35529 0.35700 0.36250 0.37897 0.38163 0.39098 0.40048 0.40777 0.42251 0.44580 0.46075 0.47269 0.48301 0.48622 0.52372 0.52881 0.55357 0.56881 0.58630 0.59850 0.60186 0.61425 0.63643 0.67050 0.68548 0.70065 0.71812 0.74144 0.75503 0.78519 0.79658 0.82887 0.86572 0.88561 0.90073 0.90957 0.92451 0.95245 0.95394 0.98065 0.99382 1.00322 1.03462 1.05223 1.06237 1.08077 1.09486 1.11030 1.13465 1.14251 1.17641 1.18970 1.22302 1.26380 1.27980 1.34917 1.39599 1.45214 1.52671 1.60447 1.73273 22.28927 22.50606 22.52931 22.55143 22.59080 22.63190 22.64048 22.65049 22.66946 22.75070 31.33974 31.51200 41.45519 41.54724 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 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.205412 -0.208327 -0.282620 0.012244 -0.548649 -0.367919 0.434424 0.167656 -0.324654 -0.376415 -0.354439 -0.231507 -0.687358 -0.220892 0.233411 0.228986 0.223388 0.208816 0.249649 0.207941 0.183591 0.248565 0.281646 0.237746 0.205783 0.230289 0.211635 0.242421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.205412 -0.208327 -0.032971 0.012244 -0.086252 0.064285 0.434424 0.167656 0.066878 -0.127850 -0.072793 0.006239 -0.039651 0.021529 0.00000 -2.41367893e-01 -1.59145350e+00 -2.83356976e-01 1.76607261e+02 6.51969745e+00 1.45249036e+02 1.20054967e+01 -7.42670983e-01 7.97480164e+01 -9.7445 -5.8136 -0.0008 0.0005 0.0007 2.9520 24.2257 37.2674 55.1083 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 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|A|A|A 23.9522 37.0725 55.0252 72.8492 97.8130 130.1601 152.0169 178.6421 239.7427 244.6198 261.6599 338.5111 361.5193 392.3291 422.6818 435.2042 525.2307 529.4728 592.2450 648.8135 671.6477 689.9800 737.5384 768.6028 783.8016 797.7696 812.6550 830.8027 888.5543 908.2332 972.4615 999.6972 1010.0711 1020.2383 1041.7698 1053.4673 1063.3245 1113.2828 1114.3129 1146.8201 1150.3661 1176.7317 1203.8200 1213.6525 1214.2650 1254.7774 1275.7274 1284.8983 1295.6001 1332.9237 1360.0292 1378.2864 1387.9293 1389.9239 1433.9362 1450.2350 1470.2076 1471.9129 1473.8128 1480.3659 1485.6554 1499.0693 1577.7739 1609.7062 2863.7175 2902.6112 2979.3553 2997.4928 3001.6916 3013.6745 3072.1673 3077.7263 3092.4765 3132.4395 3149.1979 3165.7039 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