Gaussian 09 GINC-KIMIK2028 CBGUSER 000228821 EM64L-G09RevD.01 6-Jan-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18782.inp" -scrdir="/scratch/" chk=000228821.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 000228821 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 15 14 32 14 8 27 28 5 6 7 8 16 17 10 12 11 13 14 18 10 11 15 19 20 21 22 23 24 25 26 29 30 31 1.3706 0.9949 1.2087 1.4826 1.0151 1.0181 1.5042 1.4117 1.4121 1.5456 1.1103 1.11 1.4025 1.4952 1.4004 1.4977 1.5265 1.1326 1.3999 1.4012 1.4948 1.0874 1.0869 1.0982 1.1055 1.0976 1.0981 1.1034 1.0985 1.1004 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 27 5 5 6 4 4 4 8 8 16 4 4 10 4 4 11 3 3 3 5 5 14 10 10 11 6 6 9 7 7 9 6 6 6 21 21 22 7 7 7 24 24 25 1 1 2 9 9 9 29 29 30 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 32 27 28 28 6 7 7 8 16 17 16 17 17 10 12 12 11 13 13 5 14 18 14 18 18 11 15 15 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 8 8 29 30 31 30 31 31 112.9602 110.9577 111.5393 107.9184 120.8761 120.0442 119.076 112.1746 109.5324 111.0758 109.1791 109.7705 104.8363 119.9843 121.6511 118.3645 120.3142 121.0895 118.5963 114.7939 106.0204 108.2244 109.5895 109.3146 108.7151 119.4248 120.3381 120.2328 120.7368 119.5807 119.6824 120.4638 119.8268 119.7092 111.6454 111.5762 112.7411 107.3082 106.8762 106.3434 112.5682 111.1685 111.2983 106.7577 106.9645 107.8128 120.4454 109.6116 129.9408 110.502 112.3224 112.3652 107.1714 107.1475 107.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 27 27 27 28 28 28 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 4 10 10 10 4 4 13 13 4 4 4 11 11 11 3 3 5 5 18 18 11 11 15 15 10 10 15 15 10 10 10 11 11 11 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 2 8 5 14 18 5 14 18 8 16 17 8 16 17 10 12 10 12 11 13 11 13 3 14 18 3 14 18 3 14 18 9 19 9 19 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 1 2 1 2 1 2 6 19 6 19 7 20 7 20 29 30 31 29 30 31 0.2828 179.7864 64.7159 -174.1609 -57.6738 -55.6401 65.4832 -178.0298 -107.1663 131.4335 16.0998 73.5303 -47.8699 -163.2035 -179.3598 0.5129 -0.0498 179.8229 179.3361 -0.6527 0.0202 -179.9685 -178.1049 62.7469 -56.3059 -56.5021 -175.6504 65.2968 57.8983 -61.2499 179.6973 0.0737 -179.8252 -179.8031 0.298 -61.3038 58.771 178.3653 118.5708 -121.3543 -1.76 -0.0137 179.8158 179.9753 -0.1952 -175.5596 -55.8391 64.3634 4.4515 124.172 -115.6255 115.1182 -65.44 -120.4595 58.9823 -1.0375 178.4042 -0.0666 179.8323 -179.3232 0.5756 0.0364 -179.7933 179.2938 -0.5358 90.683 -149.6961 -28.936 -88.5676 31.0532 151.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7283 LenP2D= 24429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.52D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00077 0.00214 0.00468 0.00769 0.00835 0.00995 0.01379 0.01509 0.01577 0.01606 0.01919 0.02025 0.02074 0.02077 0.02084 0.02183 0.02422 0.04108 0.04491 0.04891 0.05467 0.05887 0.06515 0.07050 0.07084 0.07151 0.07248 0.07265 0.07319 0.09543 0.13681 0.14428 0.15175 0.15856 0.15960 0.16000 0.16000 0.16001 0.16004 0.16014 0.16028 0.16040 0.16050 0.16240 0.16324 0.17121 0.18211 0.21373 0.22781 0.23518 0.23700 0.24899 0.24982 0.25052 0.25062 0.25784 0.28445 0.29763 0.30779 0.31903 0.32363 0.32621 0.32670 0.32745 0.32840 0.32972 0.33245 0.33589 0.33770 0.33853 0.33889 0.33907 0.33957 0.34025 0.34344 0.35127 0.35225 0.37484 0.42516 0.43026 0.44630 0.44936 0.45418 0.45601 0.46006 0.48356 0.48838 0.51468 0.89205 RFO step: Lambda=-1.27318846D-08. 1 2 3 0.00176665 0.00000224 0.00000000 0.00000182 0.00000038 0.00000038 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 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 2.63091 1.88359 2.36795 2.77902 1.93326 1.93719 2.88134 2.70340 2.70084 2.98918 2.09468 2.08587 2.67683 2.87904 2.67538 2.87625 2.88131 2.08099 2.67331 2.67212 2.87100 2.07441 2.07473 2.09291 2.08810 2.08496 2.08561 2.09216 2.08938 2.09336 2.08745 2.08702 1.91205 1.99926 1.98226 1.98266 2.09926 2.10435 2.07957 2.02636 1.92998 1.93385 1.84153 1.85930 1.86357 2.08403 2.13006 2.06889 2.08804 2.13045 2.06470 1.98760 1.87087 1.90336 1.90978 1.90564 1.88378 2.05508 2.11446 2.11361 2.13103 2.07337 2.07874 2.12840 2.07433 2.08046 1.94841 1.96132 1.92770 1.87040 1.87218 1.87988 1.93204 1.94406 1.96450 1.86814 1.87865 1.87217 2.13846 1.96093 2.18367 1.93954 1.94608 1.94672 1.87057 1.87168 1.88566 -0.04052 3.08487 1.07693 -3.09134 -1.05618 -1.24094 0.87397 2.90913 -1.86582 2.32057 0.25775 1.27997 -0.81682 -2.87964 3.12948 -0.03432 -0.01626 3.10313 -3.13742 0.00158 0.00833 -3.13586 3.05715 0.96405 -1.09418 -1.08218 3.10790 1.04968 0.89448 -1.19863 3.02633 0.00559 3.13752 -3.11458 0.01735 -1.09353 1.00855 3.10824 2.02604 -2.15507 -0.05538 0.01081 -3.13202 -3.12829 0.01207 2.80107 -1.40573 0.69777 -0.34308 1.73330 -2.44638 2.31254 -0.84576 -1.80734 1.31755 0.26451 -2.89379 0.01294 -3.11896 -3.11966 0.03162 -0.02123 3.12160 3.11138 -0.02898 1.59671 -2.60073 -0.49087 -1.53559 0.55015 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0.00002 0.00002 0.00003 0.00024 0.00042 0.00244 0.00242 0.00226 0.00251 0.00248 0.00233 -0.00108 -0.00126 -0.00117 -0.00097 -0.00115 -0.00106 0.00024 0.00029 0.00013 0.00018 -0.00026 -0.00058 -0.00016 -0.00048 -0.00048 -0.00035 -0.00058 -0.00039 -0.00026 -0.00049 -0.00032 -0.00019 -0.00041 -0.00004 -0.00002 -0.00009 -0.00007 0.00016 0.00015 0.00012 0.00021 0.00020 0.00017 0.00009 0.00004 0.00040 0.00035 -0.00257 -0.00270 -0.00268 -0.00288 -0.00301 -0.00299 -0.00285 -0.00266 -0.00283 -0.00264 -0.00249 -0.00230 -0.00003 -0.00005 -0.00005 -0.00007 0.00000 0.00006 0.00003 0.00008 0.00013 0.00013 0.00013 0.00010 0.00011 0.00010 -0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00008 0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00005 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0.00003 -0.00010 -0.00007 -0.00006 -0.00002 -0.00008 0.00005 0.00008 0.00002 0.00020 0.00010 0.00052 0.00042 -0.00276 -0.00293 -0.00293 -0.00309 -0.00326 -0.00326 -0.00314 -0.00290 -0.00305 -0.00281 -0.00267 -0.00243 -0.00009 -0.00012 -0.00008 -0.00010 -0.00001 0.00009 -0.00002 0.00007 0.00007 0.00007 0.00007 0.00009 0.00008 0.00008 2.63102 1.88361 2.36793 2.77911 1.93325 1.93717 2.88139 2.70341 2.70084 2.98889 2.09469 2.08586 2.67683 2.87903 2.67536 2.87625 2.88132 2.08097 2.67330 2.67211 2.87100 2.07440 2.07473 2.09291 2.08810 2.08495 2.08562 2.09220 2.08934 2.09336 2.08744 2.08701 1.91185 1.99920 1.98223 1.98268 2.09923 2.10438 2.07957 2.02634 1.92996 1.93371 1.84174 1.85932 1.86354 2.08401 2.13007 2.06890 2.08805 2.13042 2.06471 1.98771 1.87074 1.90296 1.90983 1.90587 1.88391 2.05509 2.11445 2.11361 2.13103 2.07337 2.07874 2.12838 2.07432 2.08048 1.94843 1.96113 1.92769 1.87051 1.87220 1.87994 1.93205 1.94382 1.96458 1.86812 1.87873 1.87226 2.13836 1.96106 2.18364 1.93953 1.94607 1.94671 1.87058 1.87170 1.88567 -0.04041 3.08521 1.07944 -3.08878 -1.05374 -1.23836 0.87660 2.91164 -1.86689 2.31927 0.25658 1.27906 -0.81797 -2.88066 3.12982 -0.03388 -0.01607 3.10342 -3.13785 0.00082 0.00804 -3.13647 3.05675 0.96370 -1.09485 -1.08246 3.10768 1.04913 0.89426 -1.19879 3.02585 0.00559 3.13754 -3.11468 0.01728 -1.09359 1.00853 3.10816 2.02608 -2.15498 -0.05536 0.01100 -3.13191 -3.12777 0.01249 2.79831 -1.40867 0.69484 -0.34617 1.73004 -2.44964 2.30940 -0.84866 -1.81039 1.31474 0.26184 -2.89622 0.01285 -3.11908 -3.11974 0.03152 -0.02124 3.12168 3.11136 -0.02891 1.59678 -2.60066 -0.49081 -1.53551 0.55024 2.66009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.006775 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.048193e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 15 14 32 14 8 27 28 5 6 7 8 16 17 10 12 11 13 14 18 10 11 15 19 20 21 22 23 24 25 26 29 30 31 1.3922 0.9968 1.2531 1.4706 1.023 1.0251 1.5247 1.4306 1.4292 1.5818 1.1085 1.1038 1.4165 1.5235 1.4158 1.522 1.5247 1.1012 1.4147 1.414 1.5193 1.0977 1.0979 1.1075 1.105 1.1033 1.1037 1.1071 1.1057 1.1078 1.1046 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 27 5 5 6 4 4 4 8 8 16 4 4 10 4 4 11 3 3 3 5 5 14 10 10 11 6 6 9 7 7 9 6 6 6 21 21 22 7 7 7 24 24 25 1 1 2 9 9 9 29 29 30 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 32 27 28 28 6 7 7 8 16 17 16 17 17 10 12 12 11 13 13 5 14 18 14 18 18 11 15 15 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 8 8 29 30 31 30 31 31 109.5523 114.5492 113.5749 113.5982 120.2789 120.5701 119.1505 116.1019 110.5795 110.8014 105.5122 106.5303 106.7747 119.4058 122.0437 118.5386 119.6356 122.0659 118.2983 113.8813 107.193 109.0547 109.4221 109.185 107.9326 117.7475 121.1498 121.1007 122.0989 118.7956 119.1033 121.9481 118.8501 119.2018 111.6355 112.3752 110.4493 107.1658 107.2679 107.7093 110.6975 111.3866 112.5575 107.0363 107.6387 107.2672 122.5246 112.3533 125.115 111.1274 111.5023 111.5387 107.1755 107.2393 108.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 27 27 27 28 28 28 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 4 10 10 10 4 4 13 13 4 4 4 11 11 11 3 3 5 5 18 18 11 11 15 15 10 10 15 15 10 10 10 11 11 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 2 8 5 14 18 5 14 18 8 16 17 8 16 17 10 12 10 12 11 13 11 13 3 14 18 3 14 18 3 14 18 9 19 9 19 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 1 2 1 2 1 2 6 19 6 19 7 20 7 20 29 30 31 29 30 -2.3218 176.7498 61.7035 -177.1209 -60.5147 -71.1008 50.0748 166.681 -106.9037 132.9591 14.7679 73.337 -46.8002 -164.9914 179.3059 -1.9665 -0.9314 177.7962 -179.7609 0.0907 0.4772 -179.6713 175.1617 55.2357 -62.6919 -62.0042 178.0698 60.1422 51.2497 -68.6763 173.3961 0.3201 179.7666 -178.4521 0.9943 -62.6548 57.7856 178.089 116.0834 -123.4762 -3.1728 0.6193 -179.4513 -179.2379 0.6915 160.4897 -80.5426 39.9792 -19.6568 99.3109 -140.1674 132.4987 -48.4584 -103.5529 75.4901 15.1551 -165.8019 0.7415 -178.7032 -178.7435 1.8118 -1.2164 178.8544 178.2688 -1.6603 91.4846 -149.0108 -28.125 -87.9831 31.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240257 0.000000 3.316471 3.024026 0.000000 3.546482 3.594951 3.870393 0.000000 3.459407 3.089494 2.551271 1.504181 0.000000 4.009727 3.651213 4.828846 1.411684 2.536696 0.000000 3.987253 4.688667 4.568963 1.412109 2.526563 2.434012 0.000000 2.369251 2.482007 1.482572 2.531124 1.545648 3.528145 3.218753 0.000000 5.112321 5.631610 6.569404 2.823564 4.327657 2.435908 2.431879 5.121020 0.000000 4.774141 4.762537 6.106354 2.436981 3.820920 1.402518 2.798918 4.718816 1.399882 0.000000 4.756624 5.593413 5.904155 2.439570 3.814926 2.805102 1.400414 4.494153 1.401155 2.418709 0.000000 4.389714 3.229266 4.909321 2.538467 2.968298 1.495229 3.820204 3.886989 3.787427 2.489042 4.299694 0.000000 4.338184 5.325763 4.344551 2.534075 2.938705 3.818111 1.497744 3.265687 3.789462 4.296273 2.492434 5.072506 0.000000 1.370647 1.208744 2.403609 3.010874 2.510242 3.472683 3.863488 1.526488 5.161523 4.558868 4.862072 3.549043 4.298996 0.000000 6.297466 6.930904 8.030116 4.318259 5.822375 3.804506 3.800486 6.567110 1.494752 2.511529 2.511299 4.998155 5.001693 6.505549 0.000000 4.346882 4.109136 2.786549 2.147548 1.110262 3.316625 2.746229 2.179276 4.805749 4.489343 4.089068 3.836524 2.727431 3.470211 6.273730 0.000000 3.962546 2.895548 2.806127 2.166902 1.109997 2.652294 3.435832 2.186728 4.842247 4.044045 4.593231 2.495256 4.011240 2.762838 6.311762 1.759518 0.000000 2.360157 3.332250 2.128599 2.760574 2.197656 3.941869 2.918511 1.132552 5.010352 4.917078 4.148221 4.632096 2.596443 2.173079 6.384362 2.554678 3.120351 0.000000 5.447854 5.212049 6.919629 3.420060 4.692157 2.157561 3.886274 5.577743 2.156281 1.087357 3.403984 2.675370 5.383587 5.222217 2.715412 5.411376 4.727368 5.871838 0.000000 5.419857 6.516209 6.599759 3.422949 4.683139 3.892011 2.157935 5.236909 2.157344 3.403541 1.086911 5.386531 2.683818 5.687271 2.714796 4.813968 5.548040 4.698729 4.301360 0.000000 5.099196 3.724829 4.910734 2.878111 2.959625 2.157148 4.199042 4.107820 4.437272 3.218344 4.823133 1.098245 5.312005 4.063057 5.675438 3.604816 2.210959 4.951517 3.429445 5.891435 0.000000 3.708027 2.217547 4.335010 2.864073 2.933167 2.161830 4.192177 3.436963 4.455435 3.239626 4.829572 1.105484 5.297023 2.780675 5.695898 3.945588 2.405185 4.291676 3.459123 5.897226 1.775006 0.000000 5.103337 3.932586 5.948655 3.460892 4.056756 2.170068 4.604000 4.920567 3.994501 2.595552 4.809911 1.097576 5.963254 4.399457 4.951326 4.908893 3.573669 5.629232 2.311777 5.874024 1.763713 1.763413 0.000000 5.011092 6.258212 5.315462 3.456772 4.027081 4.603762 2.170569 4.258740 3.999394 4.808795 2.599859 5.963419 1.098074 5.193503 4.958729 3.800452 5.095210 3.445794 5.873971 2.323255 6.265881 6.233432 6.773188 0.000000 3.637336 4.832025 3.610841 2.831325 2.855744 4.166009 2.157411 2.639867 4.460536 4.815661 3.252521 5.266609 1.103443 3.698810 5.710725 2.772578 3.962540 1.723138 5.883293 3.490108 5.559185 5.259504 6.214236 1.766935 0.000000 5.085537 5.754790 4.365910 2.886941 2.962338 4.202309 2.155280 3.537956 4.420690 4.812704 3.199638 5.325756 1.098528 4.800683 5.653304 2.349669 3.935717 3.054431 5.880984 3.405854 5.339619 5.619055 6.268227 1.765349 1.779317 0.000000 4.120334 3.997683 1.015111 4.181928 2.819660 5.300214 4.701037 2.074865 6.899114 6.558093 6.086872 5.506266 4.205734 3.310220 8.364574 2.640483 3.180665 2.409269 7.439911 6.689601 5.383824 5.079337 6.584461 5.137447 3.508954 4.016719 0.000000 3.818382 2.865731 1.018055 4.168600 2.763760 4.917659 5.101133 2.083923 6.925404 6.274247 6.417876 4.695359 5.072507 2.661558 8.400609 3.060986 2.597715 2.996095 6.983507 7.211508 4.559912 4.059825 5.696302 6.102280 4.463434 5.013855 1.644015 0.000000 6.150374 6.993143 8.291568 4.808758 6.287593 4.296966 4.282126 6.809270 2.144139 3.040648 3.025078 5.436451 5.421515 6.564950 1.100400 6.845137 6.813862 6.560786 3.152008 3.124852 6.253797 5.975155 5.342409 5.315417 5.978833 6.218802 8.702771 8.705499 0.000000 6.983236 7.754619 8.537198 4.846227 6.322284 4.564709 4.068322 7.097175 2.164828 3.386534 2.690827 5.851441 5.042149 7.218287 1.097955 6.610870 6.904709 6.796016 3.704489 2.490720 6.425868 6.584569 5.890672 4.796522 5.860907 5.626855 8.760547 8.976113 1.769117 0.000000 6.977189 7.328837 8.636582 4.846712 6.326479 4.067045 4.566102 7.198102 2.165385 2.684388 3.393767 5.028107 5.863023 7.062560 1.097998 6.803085 6.652315 7.154337 2.476770 3.715061 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5.142136 4.971252 1.713806 0.000000 5.957294 7.185748 8.451325 4.886701 6.380871 4.374840 4.351902 6.993955 2.179116 3.102014 3.076132 5.539386 5.491432 6.629551 1.107760 6.963092 6.892547 6.876295 3.219230 3.175698 6.343815 6.110030 5.397463 5.450785 5.809397 6.429484 8.964637 8.805133 0.000000 6.772753 7.953982 8.704611 4.910437 6.411614 4.622175 4.125297 7.277306 2.181434 3.421891 2.728998 5.924871 5.101062 7.277848 1.104629 6.734203 6.984735 7.093744 3.738638 2.524928 6.480792 6.685413 5.914634 4.804690 5.688504 5.933748 9.033283 9.139111 1.780459 0.000000 6.785896 7.545445 8.752233 4.910305 6.410665 4.117564 4.628097 7.364997 2.181715 2.717411 3.431570 5.086789 5.936966 7.135816 1.104401 6.925225 6.726101 7.435778 2.499806 3.756753 5.695419 5.905358 4.776752 5.932203 6.517215 6.675577 9.199919 8.993553 1.781007 1.787597 0.000000 0.996753 2.402725 4.255305 4.032108 4.153645 4.217251 4.485497 3.291152 5.178370 4.787276 5.029587 4.571811 5.045181 1.964846 6.230071 5.102400 4.526754 3.410836 5.327411 5.710266 5.446271 3.908997 5.091785 5.908679 4.472133 5.584571 5.170260 4.455945 5.955266 7.001929 6.844754 0.000000 0.9354630 0.3979903 0.3516226 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= 180 180 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7265 LenP2D= 24281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.82D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.430881593862 -671.494537870351 -0.063656276489 -671.709521604399 -0.214983734048 -670.856966449456 0.852555154943 -671.704024395183 -0.847057945727 -671.800454062714 -0.096429667531 -671.800954344764 -0.000500282050 -671.801156938095 -0.000202593331 -671.801183206091 -0.000026267996 -671.801186891771 -0.000003685680 -671.801083657456 0.000103234315 -671.801084120600 -0.000000463144 -671.801083996160 0.000000124440 -671.801084208457 -0.000000212297 -671.801084222136 -0.000000013679 -671.801084222696 -0.000000000560 -671.801084222795 -0.000000000099 -671.801084222812 -0.000000000018 -671.801084223 18 6.692091317820e+02 -3.611977089431e+03 1.248212015845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47209427e-01 -4.74494137e-01 -2.08997932e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010230053 -0.008274243 0.026484286 -0.027765179 0.049420422 -0.038341722 0.003986142 0.000348387 0.001948971 0.003128149 0.001275483 -0.004168362 -0.001359727 -0.003130315 -0.011904782 0.000653653 0.006661903 -0.001085672 0.001810670 -0.004687670 0.004984913 -0.005645413 -0.008914520 0.006020903 0.008427098 0.001536608 0.000261619 -0.000407380 -0.002282629 0.001199896 -0.001366699 0.002147100 -0.001055208 -0.011295970 0.009523700 -0.002785561 -0.003322302 -0.009234926 0.004266398 0.021617129 -0.044226172 0.028738913 0.010415975 0.003497535 0.003176932 -0.002433576 -0.001560259 0.003674395 -0.000862696 -0.000476800 0.004860384 -0.012204851 0.016131342 -0.011548211 0.002069187 0.005458057 -0.001883593 0.003877734 -0.004354655 0.002810980 -0.002602934 -0.001232588 -0.005517013 -0.000418968 -0.000258204 -0.002651836 0.004749367 0.001960038 -0.000082885 0.003671085 -0.000059686 0.001227096 0.001664974 -0.004499902 -0.000023139 -0.003045272 -0.004239018 -0.004171527 -0.000708292 -0.013530480 0.000681732 -0.005608953 0.009931528 -0.004245579 0.001604492 0.002229660 0.004588228 0.002155738 -0.004010456 0.000748667 0.000573605 0.003585034 -0.002606606 -0.001586840 0.001265726 -0.003602618 0.049420422 0.010730937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.815104330115 -671.815148108362 -0.000043778247 -671.815147910111 0.000000198251 -671.815148323813 -0.000000413701 -671.815148428040 -0.000000104228 -671.815148453433 -0.000000025393 -671.815148454041 -0.000000000608 -671.815148454116 -0.000000000074 -671.815148454141 -0.000000000025 -671.815148454 9 6.684541767061e+02 -3.585405257642e+03 1.235411928399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.814658 -18.769418 -13.980999 -10.038595 -9.950383 -9.907398 -9.906607 -9.905557 -9.903383 -9.903057 -9.890329 -9.889155 -9.888937 -9.887365 -9.882410 -1.020553 -0.939654 -0.816596 -0.776708 -0.715450 -0.701688 -0.676155 -0.631633 -0.627988 -0.605582 -0.585146 -0.536224 -0.511821 -0.497932 -0.482601 -0.433209 -0.431560 -0.424978 -0.419499 -0.392519 -0.383844 -0.376848 -0.373158 -0.364634 -0.358046 -0.354675 -0.352818 -0.349654 -0.346535 -0.339815 -0.331598 -0.318532 -0.312981 -0.289437 -0.284913 -0.282151 -0.274636 -0.237335 -0.205556 -0.204143 -0.180736 -0.054882 -0.028263 -0.023941 0.037812 0.058297 0.084779 0.090227 0.097324 0.100097 0.110929 0.124127 0.127131 0.134370 0.142938 0.146015 0.148207 0.157264 0.162605 0.165546 0.168672 0.170787 0.177076 0.184897 0.185985 0.192108 0.197285 0.206798 0.224842 0.230329 0.245846 0.255028 0.261279 0.263688 0.272880 0.284036 0.297228 0.299681 0.306724 0.308330 0.324108 0.343205 0.349086 0.356571 0.362979 0.370058 0.381034 0.391763 0.394951 0.399548 0.412454 0.422591 0.430256 0.439412 0.455122 0.455600 0.465346 0.473839 0.481301 0.489900 0.494590 0.505266 0.510700 0.521333 0.539580 0.552136 0.582514 0.600298 0.612821 0.630164 0.648367 0.654257 0.679277 0.708132 0.720975 0.756002 0.780636 0.795051 0.805720 0.816510 0.824364 0.841687 0.855564 0.899543 0.900698 0.931886 0.942995 0.957577 0.983619 0.996388 1.006957 1.023493 1.036761 1.065750 1.079677 1.089597 1.101297 1.117111 1.126212 1.140537 1.169401 1.191428 1.202020 1.221992 1.236745 1.270601 1.301922 1.330322 1.336227 1.376764 1.430141 1.530022 1.636285 1.737653 22.320927 22.422522 22.559576 22.608752 22.616730 22.633543 22.649742 22.660180 22.677105 22.719576 22.732560 22.831971 31.480652 41.458141 41.548427 29.115774 29.117000 22.049059 15.956779 15.958568 15.955083 15.955512 15.955991 15.955824 15.954772 15.955751 15.953653 15.953881 15.956099 15.955395 2.512566 2.847095 1.766506 1.476986 1.500546 1.474870 1.591416 1.598048 1.359066 1.497253 1.608827 1.795432 1.419426 1.460328 1.254457 1.156140 1.228155 1.261498 2.281008 1.586804 1.462505 1.395743 1.071473 0.949271 1.026427 1.296415 1.279178 1.375764 1.342293 1.244265 1.780221 1.322149 1.334800 1.281666 1.512383 1.546435 2.067939 2.382422 1.275115 1.226261 1.628795 2.311351 1.446689 1.417896 1.564963 1.230449 1.207028 1.256507 1.315453 1.157534 1.210597 1.321641 1.478885 1.261355 1.149040 1.061427 1.323836 1.470680 1.104016 1.112525 1.166265 1.339557 1.164241 1.328725 1.339245 1.463202 1.251012 1.404645 1.376946 1.133041 1.080670 1.680367 1.451888 1.323811 1.530016 1.362026 1.517996 2.056769 1.532283 1.383101 1.637719 1.884581 1.899859 1.711659 1.525314 1.882293 2.116916 2.242085 1.976023 2.105817 2.155179 1.728217 1.544298 2.186600 2.471280 2.141332 2.538860 1.896482 2.025684 2.072676 2.573558 1.902659 1.798612 1.768652 2.368654 1.906275 1.868684 2.639036 3.099581 2.192834 3.135600 2.297125 2.338264 2.241445 2.175086 2.548149 2.396660 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85933 0.95755 0.88597 1.22282 1.14103 1.07780 0.46423 0.35663 0.30263 1.13253 0.85915 0.97493 0.85802 1.05087 1.11583 1.21009 0.35420 0.27265 0.42535 1.15926 0.83121 0.82787 0.77146 0.97543 0.95807 1.15622 0.27513 0.14816 0.47150 1.17436 0.81385 0.74478 0.47948 0.87364 0.89318 0.82355 -0.07121 -0.08437 0.11547 1.17429 0.81405 0.71943 0.72536 0.86818 0.93075 0.86830 0.12791 0.22340 0.15894 1.17442 0.81389 0.75520 0.40814 0.89449 0.88450 0.79122 -0.04860 -0.15474 0.15034 1.17440 0.81385 0.75425 0.41566 0.90243 0.87643 0.79581 -0.08888 -0.09207 0.11892 1.17436 0.81407 0.73495 0.58513 0.81528 0.88386 0.89432 0.02475 0.16530 0.10123 1.17442 0.81402 0.75813 0.37854 0.88081 0.90029 0.79307 -0.09828 -0.19106 0.10746 1.17437 0.81396 0.74826 0.56875 0.89738 0.90662 0.81617 0.19410 0.25668 0.25025 1.17436 0.81396 0.74747 0.57566 0.90439 0.90522 0.81372 0.20169 0.21200 0.25406 1.17418 0.81425 0.71969 0.75392 0.92728 0.89913 0.90793 0.23974 0.22406 0.21137 1.17419 0.81428 0.72188 0.74035 0.93148 0.88020 0.91917 0.25910 0.17436 0.22595 1.17471 0.81383 0.81587 0.23382 0.72542 0.90801 0.77737 0.14750 0.11636 0.08909 1.17420 0.81432 0.72353 0.72894 0.88042 0.92706 0.92266 0.16836 0.24328 0.23381 0.51258 0.27423 0.51465 0.24335 0.51696 0.22339 0.51752 0.24886 0.51745 0.25016 0.50874 0.26526 0.50728 0.22594 0.51302 0.25646 0.51178 0.25635 0.50873 0.25050 0.51108 0.27344 0.50183 0.22448 0.49550 0.21492 0.50731 0.26005 0.51036 0.26671 0.51059 0.26597 0.47245 0.14998 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.400380 -0.253614 -0.574300 0.237270 -0.610605 0.331135 0.329193 -0.193258 0.482598 -0.626561 -0.602532 -0.871563 -0.840959 0.198026 -0.816576 0.213190 0.241999 0.259656 0.233618 0.232385 0.225996 0.266781 0.230526 0.231866 0.240774 0.215482 0.273684 0.289578 0.232644 0.222933 0.223442 0.377572 0.00000 4.91816469e-01 -4.00735240e-01 -1.72781134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2501 -1.0186 -0.4392 1.6712 -93.4742 -84.3618 -87.3725 5.6023 7.3372 3.3089 -5.0714 4.0410 1.0304 5.6023 7.3372 3.3089 40.6623 4.5040 -1.5248 5.1734 -5.6489 -19.8766 -15.1453 20.4846 -3.4648 -17.2195 -2959.9330 -1044.9077 -578.7615 -71.5369 161.1784 -68.5939 79.8353 10.1434 119.1213 -657.3767 -578.9159 -255.8832 52.6429 17.6959 -56.2527 0 -671.8151485 6.91E-9 8.856E-6 -3.770467,3.004409,0.766058,4.1651367,5.4550023,2.4600613 C01 [X(C12H17N1O2)] 0.4918165 -0.4007352 -0.1727811 @ 0.000003315 -0.000006694 0.000015190 -0.000002675 0.000008614 0.000000715 -0.000016406 -0.000006241 0.000003898 -0.000007537 0.000007866 -0.000003781 -0.000013912 0.000001403 0.000009712 -0.000009667 -0.000009617 0.000007474 0.000035994 -0.000003992 0.000007476 0.000025456 0.000034056 -0.000011756 -0.000009000 0.000009517 -0.000002269 0.000010204 -0.000002944 -0.000001080 -0.000009139 -0.000011713 -0.000006411 -0.000009309 0.000003552 -0.000003831 -0.000014428 -0.000005450 -0.000010017 0.000002489 -0.000024844 -0.000006998 0.000003449 -0.000000554 0.000000191 0.000003139 0.000003912 -0.000004090 0.000002770 0.000004887 0.000000063 -0.000014599 -0.000015461 -0.000005880 -0.000000312 -0.000001264 0.000004080 -0.000001093 -0.000000062 -0.000005272 0.000006128 0.000002306 0.000002169 0.000004181 -0.000000703 0.000008534 -0.000000011 0.000001944 0.000005285 -0.000004185 0.000003100 -0.000002414 0.000003132 0.000002618 0.000003727 -0.000000978 0.000005320 -0.000004681 0.000007094 0.000002985 0.000003513 0.000009266 0.000003430 0.000003818 -0.000000023 -0.000004080 -0.000000283 -0.000001284 -0.000001404 -0.000000952 -0.000000338 -0.000003098 0.000001086 -0.000001723 0.000002612 -0.000007216 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228821 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28417.inp" -scrdir="/scratch/" chk=000228821-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 000228821 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000327 0.000063 0.123292 0.022410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.118657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.7240399689 184 428 184 56 56 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 32 32 32 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320427 0.000000 3.502906 2.880606 0.000000 3.391458 3.755965 3.932354 0.000000 3.382461 3.192347 2.558956 1.524739 0.000000 3.885599 3.869799 4.851832 1.430579 2.563399 0.000000 3.781149 4.823646 4.708316 1.429225 2.565961 2.465995 0.000000 2.424392 2.468391 1.470594 2.636136 1.581808 3.635920 3.349304 0.000000 4.907639 5.827787 6.694047 2.871053 4.395759 2.477385 2.474355 5.280457 0.000000 4.604840 4.976054 6.158303 2.458256 3.858288 1.416520 2.822372 4.842330 1.414655 0.000000 4.526680 5.741261 6.050461 2.459296 3.860868 2.826214 1.415751 4.638438 1.414023 2.421433 0.000000 4.401920 3.527289 4.884611 2.584656 3.008139 1.523525 3.880981 3.993541 3.849892 2.527791 4.348359 0.000000 4.173657 5.439798 4.569243 2.582456 3.012830 3.880291 1.522048 3.411959 3.844155 4.343380 2.522705 5.166628 0.000000 1.392217 1.253064 2.411017 3.051699 2.535917 3.554821 3.878751 1.524724 5.219197 4.627752 4.882212 3.712366 4.314848 0.000000 6.099039 7.138975 8.180276 4.390098 5.914700 3.869356 3.866508 6.748222 1.519267 2.555959 2.554800 5.079593 5.073035 6.575175 0.000000 4.244180 4.175125 2.778384 2.177539 1.108457 3.361143 2.796270 2.160705 4.900826 4.550664 4.157514 3.881318 2.800607 3.459476 6.397876 0.000000 3.913415 3.011322 2.711610 2.176825 1.103797 2.661755 3.467083 2.171182 4.898073 4.069582 4.627020 2.508712 4.081483 2.802609 6.392360 1.775747 0.000000 2.424687 3.303116 2.105402 2.913005 2.204459 4.115445 3.131505 1.101214 5.279285 5.133259 4.403030 4.782520 2.792773 2.138084 6.685105 2.476822 3.079834 0.000000 5.315070 5.446227 6.952368 3.447697 4.731498 2.170148 3.920043 5.701238 2.171839 1.097730 3.417883 2.699590 5.441017 5.312247 2.755873 5.474990 4.752131 6.090897 0.000000 5.191395 6.655409 6.779210 3.448396 4.734217 3.924039 2.170198 5.387932 2.172486 3.418831 1.097902 5.446012 2.693818 5.702831 2.756003 4.883516 5.589068 4.963149 4.328000 0.000000 5.158806 4.071104 4.908766 2.936714 3.036580 2.189060 4.260392 4.237392 4.488253 3.246510 4.862733 1.107523 5.412584 4.273322 5.742173 3.680034 2.295018 5.090066 3.438242 5.936838 0.000000 3.820221 2.538039 4.280071 2.915578 2.953834 2.196310 4.271225 3.531102 4.542935 3.296119 4.905606 1.104973 5.409959 2.981776 5.803333 3.957467 2.365083 4.431856 3.503892 5.988394 1.780432 0.000000 5.100214 4.237852 5.926271 3.487585 4.095420 2.170942 4.636801 5.025870 4.009546 2.595066 4.819490 1.103312 6.031816 4.558058 4.981807 4.958548 3.602108 5.785893 2.294835 5.894415 1.780265 1.783242 0.000000 5.086222 6.500520 5.635639 3.467538 4.064739 4.623794 2.173042 4.509075 4.027336 4.818975 2.620908 6.007640 1.103660 5.366676 5.012962 3.764836 5.102773 3.826605 5.892814 2.344292 6.248184 6.358258 6.790022 0.000000 3.572278 5.138573 4.261875 3.053869 3.271898 4.348164 2.184337 3.131288 4.396238 4.860848 3.126737 5.561269 1.107125 3.918656 5.587530 3.216543 4.373371 2.248789 5.940338 3.243382 5.925073 5.603103 6.441795 1.777572 0.000000 4.649553 5.547039 4.164150 2.816205 2.761940 4.199401 2.197776 3.275783 4.601561 4.896964 3.376654 5.290959 1.105652 4.485784 5.906859 2.164253 3.767550 2.767413 5.975530 3.635985 5.323371 5.516192 6.250383 1.783268 1.781820 0.000000 4.344041 3.878071 1.023038 4.295960 2.848391 5.354852 4.936761 2.111728 7.108148 6.661770 6.338034 5.465614 4.561865 3.346693 8.609130 2.652000 3.061632 2.466089 7.511699 6.991477 5.331729 4.999450 6.546449 5.560064 4.340529 3.939354 0.000000 3.875291 2.575164 1.025117 4.285800 2.906843 4.951830 5.285887 2.102232 7.042437 6.314968 6.577770 4.664240 5.367935 2.585084 8.526334 3.275899 2.656467 2.981201 6.985341 7.404420 4.621378 3.936794 5.648377 6.456250 5.142136 4.971253 1.713805 0.000000 5.957294 7.185748 8.451325 4.886702 6.380871 4.374840 4.351902 6.993955 2.179116 3.102014 3.076132 5.539386 5.491432 6.629551 1.107761 6.963091 6.892547 6.876295 3.219230 3.175698 6.343816 6.110030 5.397463 5.450786 5.809398 6.429484 8.964637 8.805134 0.000000 6.772752 7.953982 8.704610 4.910436 6.411614 4.622174 4.125297 7.277305 2.181432 3.421890 2.728998 5.924870 5.101061 7.277848 1.104629 6.734202 6.984734 7.093744 3.738637 2.524928 6.480792 6.685412 5.914634 4.804690 5.688504 5.933748 9.033282 9.139111 1.780459 0.000000 6.785896 7.545445 8.752233 4.910304 6.410664 4.117564 4.628097 7.364996 2.181714 2.717410 3.431570 5.086788 5.936965 7.135815 1.104401 6.925224 6.726100 7.435778 2.499806 3.756752 5.695419 5.905357 4.776752 5.932203 6.517215 6.675576 9.199918 8.993553 1.781007 1.787597 0.000000 0.996753 2.402724 4.255305 4.032108 4.153645 4.217250 4.485496 3.291152 5.178370 4.787276 5.029587 4.571810 5.045181 1.964845 6.230071 5.102399 4.526753 3.410836 5.327411 5.710266 5.446271 3.908996 5.091785 5.908679 4.472133 5.584570 5.170259 4.455945 5.955266 7.001929 6.844753 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,5,9,6,7,4,8,14,3,1,2/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OO1NC3CC3C3CC3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s6s9;s7s9;s6;s7;s1s2s8;s9;s5;s5;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s3;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9354631 0.3979903 0.3516226 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= 7750 NPrTT= 39147 LenC2= 7265 LenP2D= 24281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.82D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.455887468602 -671.482399395337 -0.026511926735 -671.683340328843 -0.200940933506 -670.810064688629 0.873275640213 -671.726912459942 -0.916847771313 -671.813786937496 -0.086874477554 -671.814729027857 -0.000942090360 -671.814936891463 -0.000207863606 -671.814953815947 -0.000016924485 -671.814954983612 -0.000001167664 -671.815108727204 -0.000153743592 -671.815109017677 -0.000000290474 -671.815108924782 0.000000092895 -671.815109167612 -0.000000242829 -671.815109186221 -0.000000018610 -671.815109187664 -0.000000001442 -671.815109187765 -0.000000000101 -671.815109187773 -0.000000000008 -671.815109188 18 6.684543837300e+02 -3.585405634426e+03 1.235412101539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.66D+02 7.84D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 9.33D+01 2.37D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.95D-01 4.75D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 6.00D-05 8.08D-04. 54 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 8.24D-09 8.36D-06. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 5.11D-13 5.90D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.49D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.255 2.564 148.658 -21.734 4.398 104.848 285.686 -3.910 290.419 -52.383 19.419 176.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.600S Sat Jan 6 09:36:21 2018 -18.81466 -18.76941 -13.98099 -10.03859 -9.95038 -9.90740 -9.90661 -9.90555 -9.90338 -9.90305 -9.89032 -9.88915 -9.88893 -9.88737 -9.88241 -1.02055 -0.93965 -0.81659 -0.77671 -0.71545 -0.70169 -0.67615 -0.63163 -0.62799 -0.60558 -0.58515 -0.53622 -0.51182 -0.49793 -0.48260 -0.43321 -0.43156 -0.42498 -0.41950 -0.39251 -0.38384 -0.37685 -0.37316 -0.36463 -0.35805 -0.35467 -0.35282 -0.34965 -0.34653 -0.33981 -0.33160 -0.31853 -0.31298 -0.28944 -0.28491 -0.28215 -0.27463 -0.23733 -0.20556 -0.20414 -0.18073 -0.05489 -0.02827 -0.02394 0.03782 0.05831 0.08478 0.09023 0.09732 0.10011 0.11093 0.12413 0.12713 0.13438 0.14294 0.14602 0.14821 0.15726 0.16260 0.16555 0.16867 0.17079 0.17707 0.18490 0.18600 0.19211 0.19729 0.20683 0.22484 0.23033 0.24586 0.25502 0.26129 0.26368 0.27290 0.28406 0.29724 0.29969 0.30672 0.30836 0.32412 0.34324 0.34908 0.35661 0.36300 0.37007 0.38104 0.39178 0.39496 0.39958 0.41247 0.42260 0.43032 0.43942 0.45512 0.45559 0.46535 0.47386 0.48130 0.48988 0.49461 0.50528 0.51071 0.52133 0.53958 0.55216 0.58249 0.60031 0.61282 0.63018 0.64838 0.65424 0.67931 0.70812 0.72100 0.75601 0.78064 0.79505 0.80572 0.81654 0.82437 0.84169 0.85556 0.89954 0.90070 0.93189 0.94299 0.95759 0.98362 0.99639 1.00696 1.02350 1.03677 1.06574 1.07967 1.08961 1.10130 1.11712 1.12620 1.14054 1.16941 1.19140 1.20203 1.22199 1.23678 1.27061 1.30193 1.33033 1.33622 1.37678 1.43016 1.53003 1.63631 1.73765 22.32093 22.42253 22.55958 22.60876 22.61674 22.63354 22.64975 22.66018 22.67711 22.71958 22.73256 22.83197 31.48066 41.45814 41.54843 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.400359 -0.253671 -0.574348 0.237265 -0.610485 0.331027 0.329339 -0.193216 0.482524 -0.626510 -0.602546 -0.871564 -0.840872 0.198037 -0.816617 0.213162 0.241963 0.259650 0.233592 0.232388 0.226007 0.266784 0.230544 0.231844 0.240749 0.215449 0.273694 0.289579 0.232649 0.222950 0.223452 0.377543 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 O O N C C C C C C C C C C C C -0.022817 -0.253671 -0.011076 0.237265 -0.155361 0.331027 0.329339 0.066434 0.482524 -0.392917 -0.370159 -0.148229 -0.152830 0.198037 -0.137566 0.00000 -4.48308356e-01 3.96109264e-01 -2.72480162e-01 1.73255041e+02 2.56428746e+00 1.48657885e+02 -2.17339631e+01 4.39758052e+00 1.04847585e+02 -12.3825 0.0003 0.0005 0.0006 2.9334 9.4861 20.3757 22.8860 30.3142 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 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 20.1366 22.8182 30.0565 47.6351 81.3986 111.4634 142.6315 183.1517 188.0340 215.1052 221.4205 230.2489 258.3003 271.3168 281.4431 323.1259 357.6548 374.5565 447.8900 492.7861 505.4144 524.2639 540.8104 560.6854 564.2463 570.9844 597.5283 621.5912 720.1277 724.5002 770.1493 791.1729 866.3634 894.2535 897.3354 954.8382 959.8142 977.5407 1017.2286 1017.7857 1038.2283 1039.9447 1046.1610 1050.8251 1061.5076 1101.9820 1146.3242 1150.2236 1193.5953 1217.9218 1261.1197 1267.0854 1293.7369 1313.9865 1321.5809 1367.2989 1395.4264 1396.6374 1402.2592 1406.0340 1416.6641 1445.5117 1461.6290 1472.9054 1475.1019 1477.5731 1480.7932 1489.7689 1500.4424 1588.5706 1613.2598 1620.8035 1666.2050 2971.5561 2971.8537 2972.6300 2982.9869 3048.2904 3052.4943 3052.6419 3057.5796 3076.4630 3080.3686 3081.5284 3083.3946 3108.7507 3113.2187 3464.1405 3497.9553 3600.4899 1.7850 1.7025 5.3012 4.3003 2.8946 3.1561 1.4369 2.1233 1.1518 1.8360 2.8234 2.4884 3.1256 2.5047 2.3144 2.7498 2.8562 2.8955 4.1971 2.7573 3.0366 3.0588 3.8110 3.1914 2.2777 2.3950 3.0301 1.3695 4.3838 2.9189 3.0218 4.1018 1.3090 2.0572 1.4939 2.6302 2.8677 2.4700 1.6935 1.6045 1.6273 1.6408 1.5380 1.5926 2.8222 1.8495 1.7685 2.3064 1.4144 1.6745 1.5158 1.4998 1.4119 5.0718 1.2572 4.6636 1.2424 1.2475 1.3167 1.8204 2.3762 1.6075 1.2273 1.0536 1.0919 1.0588 1.1199 1.2267 1.2702 6.6461 1.3641 5.5220 3.4196 1.0381 1.0387 1.0386 1.0646 1.0965 1.0951 1.0951 1.0921 1.0949 1.0936 1.0997 1.0979 1.0908 1.0916 1.0446 1.0637 1.0986 0.0004 0.0005 0.0028 0.0057 0.0113 0.0231 0.0172 0.0420 0.0240 0.0501 0.0816 0.0777 0.1229 0.1086 0.1080 0.1692 0.2153 0.2393 0.4961 0.3945 0.4570 0.4953 0.6567 0.5911 0.4273 0.4601 0.6374 0.3118 1.3394 0.9027 1.0560 1.5127 0.5789 0.9693 0.7087 1.4128 1.5566 1.3906 1.0324 0.9793 1.0335 1.0455 0.9917 1.0361 1.8737 1.3233 1.3692 1.7978 1.1872 1.4634 1.4204 1.4187 1.3924 5.1593 1.2938 5.1369 1.4254 1.4337 1.5254 2.1203 2.8098 1.9790 1.5448 1.3467 1.3998 1.3620 1.4468 1.6041 1.6848 9.8816 2.0917 8.5468 5.5935 5.4009 5.4051 5.4075 5.5815 6.0029 6.0118 6.0124 6.0155 6.1053 6.1140 6.1525 6.1499 6.2108 6.2335 7.3853 7.6683 8.3907 0.7389 1.3020 2.5494 2.2002 0.0497 1.2008 2.1675 6.2319 0.7071 38.5172 3.9023 6.5877 11.9705 1.8172 16.2821 4.5017 0.4514 0.2813 17.2908 1.4001 25.3757 0.2959 1.5973 44.2014 34.9684 100.7150 12.9928 295.2860 26.3177 4.4523 2.7306 4.2023 16.8534 1.2239 0.4779 9.5139 8.9140 24.3944 7.4718 4.5948 6.4671 2.4050 1.2520 13.0619 221.8769 12.1804 5.2153 1.9605 8.9925 0.9356 2.8064 4.0259 3.1422 0.7325 6.3699 1.8474 13.1852 10.8032 16.8924 9.7660 1.7274 1.2904 3.6825 10.6193 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