Gaussian 09 GINC-KIMIK2071 CBGUSER 000253431 EM64L-G09RevD.01 12-Feb-2018 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 276.1601999999998 0 1 AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31310.inp" -scrdir="/scratch/" chk=000253431.chk nprocshared=4 mem=3GB #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 000253431 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 9 11 6 6 7 7 15 20 9 10 14 12 13 17 15 18 16 22 16 23 24 25 26 19 27 28 29 30 21 31 20 32 21 33 1.427 1.3511 1.219 1.2164 1.2201 1.2184 1.4716 1.4717 1.4026 1.4149 1.4889 1.3952 1.4036 1.4923 1.4236 1.4145 1.3958 1.0875 1.3988 1.0904 1.0999 1.1068 1.0986 1.4023 1.0902 1.1003 1.1014 1.0982 1.381 1.0925 1.3971 1.1051 1.4173 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 9 2 2 3 4 4 5 9 9 10 1 1 8 8 8 13 1 1 15 9 9 16 10 10 16 8 8 8 24 24 25 6 6 11 12 12 13 10 10 10 28 28 29 11 11 21 15 15 20 7 7 19 18 18 20 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 3 15 15 5 20 20 10 14 14 8 12 12 13 17 17 15 18 18 16 22 22 16 23 23 24 25 26 25 26 26 11 19 19 13 27 27 28 29 30 29 30 30 21 31 31 20 32 32 19 21 21 20 33 33 119.7611 125.4663 116.8742 117.6503 125.2294 117.2256 117.5449 116.7691 120.561 122.6639 115.2999 119.9081 124.4775 119.7352 120.3374 119.9271 114.1651 125.5268 120.3045 117.4114 121.0534 121.524 121.3404 119.4596 119.1983 111.7984 111.883 111.6883 106.0573 107.5389 107.569 121.2805 119.2373 119.4737 120.254 119.8246 119.9209 111.6155 111.0667 112.8941 107.0166 106.998 106.9244 119.6816 119.8843 120.4329 119.4412 119.8896 120.6685 119.7979 119.1625 121.0383 119.9891 121.0914 118.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 11 11 9 9 2 2 3 3 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 1 1 8 8 8 8 17 17 8 8 8 13 13 13 1 1 18 18 1 1 15 15 9 9 22 22 10 10 23 23 6 6 11 11 11 11 31 31 15 15 32 32 7 7 19 19 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 9 9 11 11 15 15 15 15 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 8 12 15 18 11 19 11 19 19 21 19 21 1 12 1 12 13 17 13 17 24 25 26 24 25 26 16 22 16 22 16 23 16 23 28 29 30 28 29 30 6 19 6 19 21 31 21 31 13 27 13 27 12 27 12 27 20 32 20 32 20 33 20 33 7 21 7 21 18 33 18 33 -117.3224 68.8313 176.8846 -3.8095 166.6572 -14.4095 -14.3833 164.55 179.7402 -0.6725 -0.3065 179.2808 -174.7798 -1.252 4.3519 177.8798 0.4827 -179.7159 -178.6292 1.1722 -132.2317 -13.4373 107.2143 46.8474 165.6418 -73.7065 174.2706 -4.5241 1.0222 -177.7725 0.4481 179.9678 -179.354 0.1656 53.311 -66.0273 173.8863 -126.8881 113.7737 -6.3127 -4.9551 176.114 175.6991 -3.2317 -176.9422 3.4467 2.3243 -177.2868 -0.0133 -179.7664 178.7753 -0.9777 -0.6973 179.0555 179.7818 -0.4654 -177.0408 2.6626 1.9121 -178.3845 -0.1191 179.7734 179.4899 -0.6176 179.8579 0.2785 0.1569 -179.4225 179.217 -0.6778 -1.2009 178.9043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9727 LenP2D= 31519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00360 0.00744 0.00832 0.01111 0.01516 0.01550 0.01581 0.01638 0.01710 0.01951 0.01985 0.02001 0.02067 0.02071 0.02081 0.02089 0.02096 0.02124 0.02126 0.02142 0.02151 0.02266 0.02410 0.07172 0.07189 0.07232 0.07347 0.09639 0.11002 0.15266 0.15910 0.15918 0.15983 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16039 0.16057 0.21691 0.22064 0.22280 0.23520 0.24243 0.24590 0.24856 0.24883 0.24933 0.24988 0.25015 0.25068 0.25275 0.25926 0.26776 0.27784 0.32851 0.32976 0.33175 0.33395 0.33537 0.33653 0.33690 0.33778 0.33838 0.33905 0.34475 0.34629 0.34781 0.34902 0.35163 0.36344 0.37011 0.41040 0.41288 0.41593 0.41733 0.42219 0.43200 0.44726 0.45234 0.46038 0.46707 0.47172 0.48374 0.51077 0.57631 0.65519 0.93119 0.95651 0.96635 RFO step: Lambda=-3.53825075D-08. 1 2 0.00112170 0.00000044 0.00000018 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A50 A51 A52 A53 A54 A55 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 D70 D71 D72 2.72523 2.60663 2.44020 2.43374 2.44252 2.43983 2.80250 2.79239 2.67246 2.70338 2.86529 2.66246 2.67789 2.86733 2.70169 2.68588 2.66410 2.06826 2.67126 2.07086 2.08810 2.08064 2.09293 2.65301 2.06876 2.09043 2.09185 2.08363 2.64914 2.06519 2.65849 2.06565 2.67283 2.06559 2.11101 2.17423 2.04255 2.06553 2.16971 2.05406 2.05942 2.04376 2.11447 2.12493 2.04193 2.07474 2.16243 2.08781 2.09698 2.09836 2.05203 2.16285 2.06786 2.06137 2.09994 2.12170 2.12040 2.07694 2.08578 1.93493 1.94453 1.94104 1.88565 1.86263 1.89211 2.12216 2.04321 2.11766 2.09029 2.09283 2.10003 1.94894 1.94429 1.94005 1.86101 1.88475 1.88121 2.10528 2.07920 2.09870 2.06927 2.10571 2.10816 2.07807 2.08411 2.12099 2.08413 2.11861 2.08042 -1.94096 1.29382 3.13603 -0.03788 2.54267 -0.61768 -0.64166 2.48118 3.13580 -0.01038 -0.00579 3.13121 -3.06904 -0.02578 0.06414 3.10741 0.00822 3.14103 -3.12491 0.00790 -2.29417 -0.19348 1.91961 0.83862 2.93931 -1.23079 3.06627 -0.05529 0.02474 -3.09682 0.00928 3.13911 -3.12353 0.00630 0.97914 -1.09961 3.08520 -2.17129 2.03315 -0.06523 -0.10085 3.06030 3.07125 -0.05078 -3.09024 0.04704 0.01876 -3.12714 -0.00581 -3.13841 3.11548 -0.01712 -0.01060 3.12196 -3.14037 -0.00781 -3.07661 0.05512 0.04628 -3.10518 0.01616 -3.13349 -3.12107 0.01247 3.12693 -0.00996 -0.00478 3.14151 3.12524 -0.00847 -0.02106 3.12841 0.00006 0.00006 0.00008 -0.00005 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 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 0.00014 0.00007 0.00009 -0.00003 0.00003 -0.00002 -0.00018 -0.00007 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00006 0.00001 -0.00015 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00009 -0.00013 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00005 0.00012 -0.00007 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 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0.00041 0.00032 0.00034 0.00036 0.00026 0.00028 0.00004 -0.00006 0.00000 -0.00009 0.00002 -0.00001 0.00009 0.00006 -0.00066 -0.00066 -0.00062 -0.00072 -0.00073 -0.00068 0.00021 0.00014 -0.00005 -0.00012 -0.00016 -0.00020 0.00012 0.00007 0.00002 -0.00001 0.00012 0.00008 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00008 0.00005 -0.00008 -0.00005 -0.00003 0.00000 -0.00007 -0.00004 -0.00003 -0.00001 0.00006 0.00003 0.00003 0.00000 2.72544 2.60677 2.44034 2.43366 2.44254 2.43976 2.80242 2.79245 2.67243 2.70342 2.86527 2.66246 2.67788 2.86732 2.70172 2.68590 2.66410 2.06826 2.67129 2.07086 2.08812 2.08065 2.09292 2.65303 2.06876 2.09043 2.09187 2.08365 2.64911 2.06518 2.65846 2.06566 2.67287 2.06560 2.11079 2.17421 2.04259 2.06552 2.16973 2.05403 2.05943 2.04372 2.11452 2.12491 2.04204 2.07457 2.16250 2.08780 2.09696 2.09839 2.05203 2.16282 2.06791 2.06134 2.09989 2.12177 2.12042 2.07694 2.08577 1.93494 1.94453 1.94108 1.88557 1.86266 1.89210 2.12213 2.04334 2.11756 2.09028 2.09287 2.10001 1.94898 1.94427 1.94007 1.86100 1.88475 1.88118 2.10527 2.07916 2.09874 2.06936 2.10563 2.10815 2.07810 2.08412 2.12096 2.08413 2.11866 2.08036 -1.93982 1.29493 3.13590 -0.03774 2.54224 -0.61805 -0.64191 2.48099 3.13580 -0.01041 -0.00580 3.13117 -3.06908 -0.02580 0.06405 3.10733 0.00823 3.14097 -3.12485 0.00789 -2.29376 -0.19316 1.91995 0.83898 2.93957 -1.23050 3.06631 -0.05535 0.02474 -3.09691 0.00929 3.13910 -3.12344 0.00636 0.97849 -1.10027 3.08458 -2.17201 2.03242 -0.06591 -0.10064 3.06044 3.07120 -0.05090 -3.09039 0.04684 0.01888 -3.12707 -0.00579 -3.13843 3.11560 -0.01704 -0.01064 3.12197 -3.14038 -0.00778 -3.07660 0.05510 0.04636 -3.10514 0.01608 -3.13353 -3.12110 0.01247 3.12687 -0.01000 -0.00481 3.14151 3.12531 -0.00844 -0.02103 3.12841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.003714 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.928966e-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 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 9 11 6 6 7 7 15 20 9 10 14 12 13 17 15 18 16 22 16 23 24 25 26 19 27 28 29 30 21 31 20 32 21 33 1.4421 1.3794 1.2913 1.2879 1.2925 1.2911 1.483 1.4777 1.4142 1.4306 1.5162 1.4089 1.4171 1.5173 1.4297 1.4213 1.4098 1.0945 1.4136 1.0958 1.105 1.101 1.1075 1.4039 1.0947 1.1062 1.107 1.1026 1.4019 1.0928 1.4068 1.0931 1.4144 1.0931 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 9 2 2 3 4 4 5 9 9 10 1 1 8 8 8 13 1 1 15 9 9 16 10 10 16 8 8 8 24 24 25 6 6 11 12 12 13 10 10 10 28 28 29 11 11 21 15 15 20 7 7 19 18 18 20 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 3 15 15 5 20 20 10 14 14 8 12 12 13 17 17 15 18 18 16 22 22 16 23 23 24 25 26 25 26 26 11 19 19 13 27 27 28 29 30 29 30 30 21 31 31 20 32 32 19 21 21 20 33 33 120.9519 124.5744 117.0295 118.3462 124.3153 117.6887 117.996 117.0986 121.1501 121.7495 116.9938 118.8739 123.8983 119.6229 120.1483 120.227 117.5728 123.9222 118.4799 118.1081 120.3175 121.5642 121.4899 119.0002 119.5065 110.8631 111.4135 111.2131 108.0398 106.7209 108.4097 121.591 117.0673 121.3327 119.7645 119.9104 120.3231 111.666 111.3996 111.1569 106.628 107.9885 107.7854 120.6235 119.1295 120.2466 118.5607 120.6482 120.7887 119.0647 119.4108 121.524 119.4118 121.3874 119.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 11 11 9 9 2 2 3 3 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 1 1 8 8 8 8 17 17 8 8 8 13 13 13 1 1 18 18 1 1 15 15 9 9 22 22 10 10 23 23 6 6 11 11 11 11 31 31 15 15 32 32 7 7 19 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 9 9 11 11 15 15 15 15 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 8 12 15 18 11 19 11 19 19 21 19 21 1 12 1 12 13 17 13 17 24 25 26 24 25 26 16 22 16 22 16 23 16 23 28 29 30 28 29 30 6 19 6 19 21 31 21 31 13 27 13 27 12 27 12 27 20 32 20 32 20 33 20 33 7 21 7 21 18 33 18 -111.2088 74.1303 179.6813 -2.1704 145.6842 -35.3906 -36.7641 142.1611 179.6683 -0.595 -0.3318 179.405 -175.8432 -1.4769 3.6751 178.0414 0.4709 179.9676 -179.0443 0.4524 -131.4462 -11.0854 109.9855 48.0495 168.4103 -70.5188 175.6843 -3.1677 1.4173 -177.4347 0.5315 179.8575 -178.9649 0.3611 56.1008 -63.0029 176.7689 -124.4055 116.4908 -3.7374 -5.7783 175.3422 175.9698 -2.9097 -177.0575 2.6952 1.0751 -179.1722 -0.3328 -179.8178 178.5041 -0.9808 -0.6076 178.8752 -179.9302 -0.4474 -176.2768 3.1579 2.6514 -177.9139 0.9259 -179.5355 -178.824 0.7145 179.1601 -0.5708 -0.2737 179.9954 179.0632 -0.4855 -1.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.934075 0.000000 2.416287 2.164840 0.000000 6.272818 6.221457 7.000415 0.000000 6.250186 4.859641 6.201800 2.165226 0.000000 2.742986 1.219049 1.216413 6.023209 5.056822 0.000000 5.606508 5.055915 6.007848 1.220128 1.218372 4.960827 0.000000 2.390474 6.046598 4.116953 7.921743 8.243643 4.834306 7.462508 0.000000 1.426959 5.356838 3.688344 6.979664 7.314944 4.161171 6.513724 1.402649 0.000000 3.677936 7.439064 5.491333 8.897674 9.439150 6.227847 8.570774 1.414904 2.399396 0.000000 1.351098 3.586743 2.793511 4.931499 4.952878 2.523426 4.261404 3.409293 2.403268 4.648441 0.000000 2.443016 6.203905 4.766452 7.113516 7.696388 5.082074 6.801366 2.475846 1.395241 2.832120 3.101039 0.000000 4.165911 8.077093 6.267533 8.999058 9.739901 6.880187 8.790029 2.437631 2.743046 1.403590 5.035606 2.423266 0.000000 2.771242 5.618361 3.615305 8.157597 8.204847 4.470476 7.569042 1.488900 2.511567 2.548085 3.687112 3.822746 3.821794 0.000000 2.329527 2.296438 2.303651 4.718670 4.133566 1.471621 3.765844 4.543135 3.662721 5.880828 1.423555 4.416427 6.376330 4.468065 0.000000 3.697839 7.548781 5.971784 8.185751 8.957866 6.403206 7.997100 2.833133 2.384959 2.443160 4.416428 1.395783 1.398794 4.321012 5.769385 0.000000 4.911418 8.429424 6.388794 10.049326 10.568978 7.238046 9.725770 2.522276 3.780902 1.492301 5.880545 4.324169 2.507387 2.972541 7.019038 3.802543 0.000000 2.459098 4.754526 4.193003 4.104981 4.725484 3.815010 3.759755 3.888967 2.883764 4.873657 1.414462 3.169129 5.033360 4.413463 2.461561 4.318117 6.131747 0.000000 3.622685 2.726430 3.550249 3.563585 2.732630 2.479539 2.482236 5.754757 4.839634 7.043703 2.440793 5.428509 7.461031 5.688527 1.402326 6.768342 8.186155 2.828102 0.000000 4.135402 4.120616 4.705522 2.301658 2.304067 3.759534 1.471700 6.030868 5.069033 7.175070 2.789877 5.438668 7.437682 6.168179 2.417554 6.678787 8.353054 2.423383 1.397140 0.000000 3.687504 4.962519 4.966465 2.724864 3.578047 4.287756 2.491493 5.231427 4.262237 6.207647 2.417137 4.462479 6.337122 5.619356 2.817224 5.573294 7.417331 1.381036 2.450064 1.417320 0.000000 2.686454 5.998866 4.885543 6.631120 7.208880 4.987392 6.330371 3.452754 2.166730 3.919247 3.032415 1.087496 3.418079 4.677496 4.222763 2.172130 5.411333 3.008994 5.086798 5.039963 4.130653 0.000000 5.256050 9.162857 7.327803 9.895226 10.743906 7.966356 9.758803 3.423784 3.833466 2.159769 6.108060 3.404850 1.090446 4.703793 7.460441 2.152648 2.706323 6.020654 8.522980 8.439952 7.282532 4.313560 0.000000 3.628434 6.210092 4.109208 9.233807 9.191700 5.128577 8.608046 2.154706 3.312785 2.806873 4.673500 4.525868 4.146465 1.099871 5.357103 4.843767 2.801895 5.480547 6.627367 7.202904 6.700861 5.425013 4.889063 0.000000 2.290840 4.551477 2.552562 7.687175 7.482215 3.438711 6.967317 2.161060 2.633764 3.456353 3.139295 4.022248 4.588988 1.106785 3.634735 4.817192 4.048451 4.135772 4.894721 5.568809 5.250723 4.680052 5.558094 1.762982 0.000000 3.414686 6.052089 4.238952 7.995804 8.149731 4.939375 7.485504 2.152339 3.167418 2.974267 4.018468 4.428141 4.265638 1.098553 4.777968 4.856018 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4.005380 2.623432 5.440779 0.000000 5.218010 8.723829 6.633929 10.679443 11.112180 7.518044 10.261549 2.898806 4.212081 2.180211 6.302287 4.883285 3.260121 2.995071 7.392451 4.487472 1.106957 6.682383 8.616513 8.863759 7.996124 5.950082 3.472398 2.414158 3.997758 3.295077 5.374800 1.774784 0.000000 5.877370 9.716514 7.794865 10.732210 11.512559 8.488631 10.516558 3.473398 4.600301 2.173867 6.809565 4.868774 2.637001 4.081418 8.083544 4.049224 1.102611 6.843566 9.192954 9.184036 8.104175 5.946532 2.362136 3.884815 5.150896 4.152328 4.725811 1.786842 1.785145 0.000000 2.730131 5.733695 5.012159 4.836187 5.777100 4.709773 4.663301 3.419623 2.587838 4.163768 2.174088 2.738745 4.230423 4.188704 3.439904 3.623787 5.416934 1.092849 3.931394 3.426600 2.168636 2.848342 5.153147 5.245393 4.178138 4.229801 4.256073 5.381850 6.126391 6.050370 0.000000 4.574508 2.534794 3.821140 3.989304 2.447758 2.663946 2.707248 6.774326 5.883723 8.109667 3.462028 6.503977 8.567963 6.607138 2.174951 7.870975 9.231206 3.931648 1.093097 2.179057 3.452749 6.115465 9.641856 7.499109 5.718215 6.791764 8.518897 9.114903 9.488883 10.168556 5.024429 0.000000 4.645218 6.083283 6.107958 2.428545 3.975373 5.390469 2.693970 5.821452 4.994407 6.631100 3.451521 5.105809 6.695838 6.269070 3.910285 6.009396 7.770241 2.180862 3.440406 2.168818 1.093063 4.862182 7.544517 7.372440 6.030233 6.097065 6.440021 7.547566 8.497537 8.398650 2.521701 4.340090 0.000000 0.5278720 0.1652762 0.1403208 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= 225 225 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9684 LenP2D= 31202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.67D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.26453625787 -1024.24322890158 0.021307356291 -1024.78478188422 -0.541552982642 -1024.81681508340 -0.032033199183 -1024.82366606245 -0.006850979049 -1024.83574321261 -0.012077150162 -1024.83945088363 -0.003707671020 -1024.83984301992 -0.000392136285 -1024.83985354515 -0.000010525234 -1024.83985602566 -0.000002480509 -1024.83996871747 -0.000112691809 -1024.83996678922 0.000001928252 -1024.83996919291 -0.000002403693 -1024.83996929699 -0.000000104084 -1024.83996943095 -0.000000133960 -1024.83996943609 -0.000000005140 -1024.83996943655 -0.000000000457 -1024.83996943674 -0.000000000190 -1024.83996943679 -0.000000000045 -1024.83996943681 -0.000000000025 -1024.83996944 20 1.021773959203e+03 -5.625838031957e+03 1.963546383963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61559676e+00 -1.27860649e+00 7.37706155e-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 29 30 31 32 33 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019073108 -0.005066057 0.010988733 0.078873347 0.057902282 -0.021954650 -0.090361692 0.026444233 -0.029586140 0.014146307 -0.086486867 0.044200595 0.069427867 0.056582860 -0.042085575 0.014994032 -0.060763598 0.035218336 -0.066427550 0.024602676 -0.002120930 0.000014426 0.000345136 0.006265282 0.000832432 0.004917215 -0.003238303 -0.001898901 -0.002886789 0.001186050 0.010480713 0.006921071 -0.005887414 0.003575685 0.001864656 0.003526390 -0.005624373 -0.003032513 0.003443163 0.006298127 0.010193914 -0.013237595 0.010736559 -0.020078500 0.010296762 -0.001299658 -0.002824569 0.012389377 -0.008824932 -0.002397733 -0.007998940 -0.011990864 0.000942442 0.000864395 0.009979790 0.011491438 -0.008233491 -0.016963668 -0.000356560 0.003275759 0.017631535 -0.010608258 0.001704395 0.003239514 0.001827517 0.002583824 -0.003278350 -0.001336265 0.000509214 -0.004270182 -0.000770335 -0.001247129 -0.002161865 -0.002784273 0.001901183 -0.000753350 -0.004818009 -0.003750218 -0.000146941 -0.000483151 0.003358289 0.000994615 -0.001087593 -0.003903140 -0.001427125 0.002735972 -0.003109358 -0.001117087 -0.001126214 0.003587248 0.000038958 0.000889064 0.000093817 -0.005287543 -0.004152572 0.002855063 -0.000356719 0.003399379 -0.001894991 0.090361692 0.023124297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.87402073301 -1024.87407316427 -0.000052431256 -1024.87407108295 0.000002081320 -1024.87407326653 -0.000002183586 -1024.87407346406 -0.000000197521 -1024.87407351201 -0.000000047959 -1024.87407351635 -0.000000004333 -1024.87407351880 -0.000000002457 -1024.87407351901 -0.000000000207 -1024.87407351902 -0.000000000009 -1024.87407351903 -0.000000000013 -1024.87407352 11 1.020278047066e+03 -5.565651573918e+03 1.934453879923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846686 -18.816121 -18.814511 -18.810988 -18.810924 -14.227409 -14.223104 -10.035318 -10.003301 -9.995749 -9.991566 -9.969939 -9.966952 -9.959584 -9.943283 -9.940848 -9.934495 -9.931898 -9.926369 -9.911310 -9.905803 -1.125272 -1.120669 -1.033117 -0.969216 -0.965489 -0.852099 -0.811131 -0.781488 -0.754993 -0.732581 -0.719868 -0.677015 -0.669422 -0.650384 -0.632238 -0.608038 -0.576524 -0.551824 -0.544403 -0.518395 -0.503925 -0.500570 -0.484985 -0.481503 -0.473651 -0.464289 -0.459170 -0.452660 -0.443239 -0.441687 -0.420434 -0.408853 -0.405516 -0.401252 -0.385970 -0.384406 -0.373073 -0.365930 -0.365608 -0.361080 -0.340964 -0.331294 -0.322724 -0.319611 -0.292729 -0.280843 -0.277574 -0.270785 -0.265953 -0.256727 -0.249578 -0.249418 -0.239260 -0.238022 -0.150315 -0.148363 -0.085713 -0.064645 -0.060718 -0.055766 0.011789 0.039611 0.053656 0.063979 0.068839 0.077154 0.083471 0.095709 0.104854 0.111359 0.118823 0.122070 0.126055 0.127869 0.133141 0.136641 0.141613 0.143950 0.152886 0.160570 0.174768 0.179711 0.186726 0.189962 0.192412 0.196796 0.216711 0.219436 0.224648 0.232077 0.242840 0.260305 0.267654 0.268431 0.275489 0.280358 0.285208 0.292433 0.296709 0.307277 0.316861 0.320252 0.329601 0.333242 0.336741 0.339693 0.347833 0.350626 0.352340 0.359041 0.365258 0.371394 0.374742 0.381944 0.386807 0.396085 0.405634 0.411177 0.415981 0.424524 0.433552 0.446822 0.469155 0.482185 0.486213 0.496419 0.509439 0.512741 0.514167 0.523780 0.532629 0.539215 0.553420 0.553918 0.562996 0.578771 0.593111 0.601191 0.604231 0.627523 0.631674 0.642327 0.657636 0.665475 0.677326 0.687866 0.704813 0.711918 0.722860 0.730713 0.745211 0.765333 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13226 0.85939 0.94054 0.91164 0.97988 1.19710 1.27413 0.16289 0.37918 0.42560 1.13278 0.85880 0.99364 0.93192 1.03021 1.10227 1.14687 0.28483 0.31526 0.38893 1.13279 0.85878 0.99475 0.93041 0.95514 1.33004 0.99242 0.23768 0.43518 0.30563 1.13277 0.85882 0.99186 0.92954 1.35913 0.89764 1.02784 0.44695 0.21279 0.34737 1.13277 0.85881 0.99247 0.93029 1.10246 1.15134 1.02994 0.30719 0.34704 0.34636 1.15966 0.83051 0.89252 0.65202 0.95267 0.98844 0.96928 0.11309 0.17945 0.25054 1.15966 0.83047 0.89418 0.64376 0.99502 0.95495 0.96122 0.16543 0.10925 0.26577 1.17439 0.81386 0.75342 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AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000253431 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3180.inp" -scrdir="/scratch/" chk=000253431-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 000253431 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000195 0.000052 0.084250 0.029428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.138075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.0456003292 234 552 234 75 75 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 33 33 33 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 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.996679 0.000000 2.729842 2.283322 0.000000 6.390835 6.364548 7.060558 0.000000 6.370246 4.946799 6.158456 2.284536 0.000000 2.848076 1.291298 1.287882 6.086217 5.052076 0.000000 5.674243 5.132397 5.982684 1.292525 1.291102 4.947137 0.000000 2.435388 6.263933 4.464387 7.955880 8.346997 5.035238 7.485171 0.000000 1.442128 5.426746 4.030305 7.086326 7.443601 4.286624 6.582042 1.414207 0.000000 3.733405 7.644421 5.868936 8.918176 9.543926 6.437020 8.590944 1.430569 2.426863 0.000000 1.379367 3.614641 2.939616 5.028546 5.037130 2.542574 4.298185 3.445182 2.455316 4.702040 0.000000 2.455004 6.149662 5.125516 7.280452 7.855478 5.162803 6.915642 2.491490 1.408912 2.853716 3.184810 0.000000 4.215233 8.176577 6.668546 9.060747 9.862996 7.050525 8.839918 2.461445 2.775370 1.417079 5.107952 2.442187 0.000000 2.854337 6.009270 3.915408 8.166522 8.305374 4.747438 7.579420 1.516248 2.552918 2.574553 3.724394 3.871792 3.864504 0.000000 2.402549 2.367984 2.381526 4.788511 4.171627 1.483018 3.767013 4.646936 3.743593 5.991192 1.429674 4.488256 6.476790 4.608222 0.000000 3.734034 7.535045 6.367295 8.315052 9.106092 6.520506 8.090492 2.862846 2.417458 2.469609 4.503193 1.409779 1.413570 4.378651 5.854841 0.000000 4.989676 8.734440 6.755974 10.031945 10.665547 7.494274 9.727021 2.555224 3.828558 1.517326 5.940041 4.370846 2.544661 2.990593 7.151126 3.854127 0.000000 2.472035 4.781032 4.307140 4.175487 4.806327 3.824180 3.780471 3.852663 2.915189 4.856390 1.421307 3.289163 5.069969 4.349093 2.449900 4.416047 6.098486 0.000000 3.699413 2.806836 3.543557 3.641918 2.768612 2.462743 2.486442 5.840933 4.922846 7.134124 2.470301 5.517859 7.551383 5.797616 1.403911 6.859091 8.288441 2.838594 0.000000 4.197028 4.194526 4.718264 2.372572 2.375196 3.754607 1.477671 6.055858 5.132520 7.201883 2.820545 5.543779 7.490354 6.186316 2.416316 6.767182 8.368896 2.431707 1.406814 0.000000 3.736767 5.019095 5.036750 2.774244 3.653187 4.298724 2.497343 5.213380 4.316012 6.194687 2.452603 4.593711 6.374784 5.570763 2.817694 5.676628 7.378209 1.401866 2.461790 1.414401 0.000000 2.677417 5.819020 5.206896 6.872786 7.393687 4.999710 6.493436 3.471247 2.177086 3.947639 3.124812 1.094476 3.445204 4.729206 4.270098 2.191050 5.464733 3.200751 5.173308 5.186372 4.339360 0.000000 5.310866 9.266731 7.736736 9.945608 10.864840 8.144048 9.804366 3.449712 3.871218 2.171343 6.184876 3.432322 1.095849 4.742779 7.564319 2.173697 2.735053 6.060956 8.614410 8.490708 7.318657 4.351133 0.000000 3.706663 6.635342 4.426362 9.255030 9.308455 5.430468 8.633468 2.171021 3.340931 2.820599 4.716934 4.557772 4.173389 1.104976 5.511913 4.883866 2.806576 5.427203 6.753798 7.235918 6.663852 5.459826 4.911639 0.000000 2.372271 4.982071 2.840636 7.705205 7.578576 3.734718 6.977940 2.174920 2.664942 3.479628 3.158826 4.068644 4.630159 1.101027 3.776650 4.873075 4.067026 4.057864 5.002457 5.584199 5.197083 4.729445 5.597888 1.785145 0.000000 3.527717 6.546298 4.516514 7.973518 8.260352 5.264605 7.489641 2.177358 3.224871 2.972506 4.079327 4.486215 4.284027 1.107529 4.952594 4.904750 3.104255 4.438534 5.967421 6.190837 5.518076 5.354242 5.071950 1.775328 1.791393 0.000000 4.623198 8.239253 7.265437 8.714714 9.619852 7.312580 8.579369 3.957500 3.415400 3.458552 5.282545 2.173727 2.181562 5.473230 6.599574 1.094739 4.725432 5.072014 7.513961 7.333556 6.216048 2.528677 2.506033 5.955628 5.946419 5.982956 0.000000 5.204804 8.827322 6.814320 9.746147 10.426648 7.550740 9.485514 2.856659 4.186907 2.182967 5.975178 4.899594 3.308110 2.911225 7.139684 4.533215 1.106207 6.033871 8.181144 8.193018 7.209626 5.976294 3.546053 2.839400 4.005380 2.623431 5.440779 0.000000 5.218011 8.723828 6.633929 10.679444 11.112180 7.518044 10.261549 2.898806 4.212081 2.180211 6.302287 4.883285 3.260121 2.995071 7.392451 4.487472 1.106957 6.682383 8.616514 8.863760 7.996124 5.950082 3.472398 2.414158 3.997758 3.295077 5.374800 1.774785 0.000000 5.877370 9.716513 7.794865 10.732210 11.512559 8.488630 10.516558 3.473398 4.600301 2.173866 6.809565 4.868773 2.637000 4.081418 8.083543 4.049224 1.102611 6.843566 9.192954 9.184036 8.104175 5.946531 2.362137 3.884815 5.150895 4.152327 4.725811 1.786842 1.785144 0.000000 2.730131 5.733694 5.012159 4.836188 5.777100 4.709772 4.663300 3.419623 2.587838 4.163768 2.174087 2.738745 4.230423 4.188704 3.439903 3.623787 5.416934 1.092849 3.931394 3.426600 2.168636 2.848341 5.153147 5.245393 4.178138 4.229801 4.256073 5.381851 6.126391 6.050370 0.000000 4.574507 2.534794 3.821140 3.989304 2.447758 2.663946 2.707248 6.774326 5.883723 8.109668 3.462028 6.503978 8.567963 6.607137 2.174951 7.870975 9.231206 3.931647 1.093097 2.179057 3.452748 6.115465 9.641856 7.499109 5.718216 6.791764 8.518897 9.114903 9.488883 10.168556 5.024428 0.000000 4.645218 6.083283 6.107959 2.428546 3.975373 5.390470 2.693970 5.821452 4.994408 6.631100 3.451521 5.105810 6.695838 6.269070 3.910285 6.009396 7.770241 2.180862 3.440406 2.168818 1.093064 4.862182 7.544516 7.372440 6.030233 6.097064 6.440021 7.547566 8.497537 8.398650 2.521701 4.340090 0.000000 C14H12N2O5 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 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:17,14,16,13,12,21,18,19,10,8,20,15,9,11,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s1s8;s8;s1;s9;s10;s8;s6s11;s12s13;s10;s11;s15;s7s19;s18s20;s12;s13;s14;s14;s14;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5278721 0.1652761 0.1403208 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= 11325 NPrTT= 59130 LenC2= 9684 LenP2D= 31202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.67D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.26206378277 -1024.41571957215 -0.153655789377 -1022.87407175711 1.541647815041 -1022.47716264328 0.396909113824 -1022.47729135415 -0.000128710864 -1020.91975693895 1.557534415197 -1022.11872995255 -1.198973013600 -1009.41136902166 12.707360930889 -1023.04326253610 -13.631893514436 -1024.55549251769 -1.512229981594 -1024.55463097580 0.000861541889 -1024.72892840136 -0.174297425556 -1024.85369848153 -0.124770080170 -1024.84771368847 0.005984793058 -1024.84286015026 0.004853538216 -1024.87337030871 -0.030510158459 -1024.87408112511 -0.000710816398 -1024.87411031824 -0.000029193125 -1024.87411651631 -0.000006198075 -1024.87411763594 -0.000001119633 -1024.87411833122 -0.000000695271 -1024.87411880064 -0.000000469425 -1024.87411888569 -0.000000085047 -1024.87411889906 -0.000000013375 -1024.87411889988 -0.000000000815 -1024.87411890022 -0.000000000339 -1024.87411890028 -0.000000000059 -1024.87411890031 -0.000000000038 -1024.87411890 28 1.020277781311e+03 -5.565651317668e+03 1.934453817127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500020. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.63D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.09D+03 1.05D+01. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.06D+00 1.09D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.52D-03 3.50D-03. 80 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.47D-07 3.92D-05. 22 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.93D-11 9.69D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 6.84D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.117 0.921 187.636 5.387 -8.457 127.218 579.512 10.459 443.988 37.031 -10.186 248.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2823.300S 2018-02-12T16:18:04.000+01:00 -18.84669 -18.81613 -18.81451 -18.81099 -18.81093 -14.22741 -14.22311 -10.03533 -10.00331 -9.99575 -9.99156 -9.96994 -9.96695 -9.95959 -9.94329 -9.94084 -9.93450 -9.93190 -9.92636 -9.91131 -9.90580 -1.12527 -1.12067 -1.03312 -0.96922 -0.96549 -0.85210 -0.81114 -0.78149 -0.75500 -0.73258 -0.71986 -0.67702 -0.66942 -0.65038 -0.63224 -0.60804 -0.57652 -0.55182 -0.54441 -0.51840 -0.50393 -0.50057 -0.48499 -0.48151 -0.47365 -0.46429 -0.45917 -0.45266 -0.44324 -0.44169 -0.42044 -0.40885 -0.40552 -0.40125 -0.38596 -0.38441 -0.37307 -0.36593 -0.36561 -0.36108 -0.34096 -0.33129 -0.32272 -0.31961 -0.29273 -0.28084 -0.27758 -0.27079 -0.26596 -0.25673 -0.24958 -0.24942 -0.23925 -0.23802 -0.15032 -0.14836 -0.08572 -0.06464 -0.06071 -0.05576 0.01178 0.03961 0.05365 0.06397 0.06884 0.07715 0.08346 0.09571 0.10485 0.11136 0.11881 0.12206 0.12606 0.12787 0.13314 0.13664 0.14161 0.14395 0.15289 0.16057 0.17476 0.17971 0.18672 0.18994 0.19241 0.19680 0.21671 0.21944 0.22465 0.23208 0.24285 0.26030 0.26766 0.26844 0.27548 0.28037 0.28522 0.29245 0.29670 0.30729 0.31682 0.32025 0.32960 0.33325 0.33673 0.33968 0.34784 0.35059 0.35235 0.35904 0.36524 0.37134 0.37478 0.38196 0.38677 0.39606 0.40560 0.41120 0.41597 0.42449 0.43357 0.44683 0.46915 0.48219 0.48623 0.49638 0.50947 0.51276 0.51416 0.52378 0.53260 0.53923 0.55342 0.55389 0.56300 0.57877 0.59312 0.60118 0.60423 0.62749 0.63164 0.64232 0.65765 0.66547 0.67730 0.68787 0.70482 0.71189 0.72287 0.73071 0.74519 0.76532 0.77920 0.79204 0.81860 0.82951 0.85753 0.88348 0.90149 0.90658 0.91055 0.92865 0.93862 0.96473 0.97703 0.98586 0.99857 1.01463 1.03995 1.06562 1.07173 1.10127 1.12128 1.13709 1.14374 1.16814 1.19367 1.20307 1.21120 1.23612 1.26054 1.29006 1.33284 1.35562 1.37780 1.42279 1.43542 1.53521 1.56212 1.69825 1.74651 1.78775 22.20387 22.28575 22.49998 22.52234 22.53986 22.56104 22.59803 22.60928 22.63089 22.64434 22.65678 22.68067 22.72644 22.77441 31.30947 31.34039 41.43664 41.44046 41.51992 41.54285 41.54940 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 29 30 31 32 33 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.262565 -0.185521 -0.172809 -0.204699 -0.198666 0.011882 0.020283 0.149655 0.178850 0.378218 0.242126 -0.377652 -0.439441 -0.811275 0.282252 -0.209790 -0.808270 -0.274824 -0.478669 0.427666 -0.380406 0.268219 0.239359 0.233285 0.287188 0.232647 0.237649 0.230967 0.236830 0.232473 0.291102 0.329934 0.294003 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 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.262565 -0.185521 -0.172809 -0.204699 -0.198666 0.011882 0.020283 0.149655 0.178850 0.378218 0.242126 -0.109434 -0.200083 -0.058156 0.282252 0.027859 -0.108000 0.016278 -0.148735 0.427666 -0.086403 0.00000 -2.92353460e+00 -1.35031350e+00 -2.34100448e-01 2.91116534e+02 9.21017900e-01 1.87636140e+02 5.38688889e+00 -8.45739507e+00 1.27217703e+02 -4.4835 -0.0005 0.0003 0.0006 4.7082 6.5781 15.3517 29.6379 47.3890 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6417 29.4564 47.3855 57.5952 59.2734 89.9125 111.6080 129.5468 144.3491 152.4112 158.2217 184.2636 227.2278 253.8507 275.2544 304.0456 309.3582 330.0557 352.3191 370.7935 422.3030 474.6300 487.1657 495.8270 509.0233 514.5420 529.8374 554.1199 600.9790 631.8744 652.7197 660.4444 690.6785 710.4330 722.9969 746.3566 756.4845 767.0964 791.8590 811.8204 845.7722 872.5709 901.5706 907.3339 949.9582 973.7772 991.5648 991.8532 1028.4579 1046.1050 1054.5357 1057.6841 1087.2941 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