Gaussian 09 GINC-KIMIK2080 CBGUSER 000278519 EM64L-G09RevD.01 25-Mar-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:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28782.inp" -scrdir="/scratch/" chk=000278519.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 000278519 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 4 11 11 15 6 7 16 8 9 12 17 18 19 20 21 22 10 23 11 15 13 14 24 25 26 27 28 29 30 31 32 1.4851 1.3661 1.2164 1.1577 1.5183 1.5184 1.1125 1.464 1.3686 1.4857 1.0949 1.0981 1.0999 1.0954 1.0995 1.0977 1.3466 1.0954 1.4785 1.4251 1.4957 1.4915 1.0973 1.1041 1.1095 1.0995 1.0983 1.1013 1.105 1.0981 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 6 6 7 8 8 9 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 13 1 1 2 5 5 5 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 11 6 7 16 7 16 16 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 15 15 13 14 14 2 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.2554 101.9902 107.728 107.1646 114.3333 112.7743 111.9738 122.3566 115.3512 122.2473 111.5151 111.3192 111.2847 108.2816 107.9318 106.2877 111.6038 110.9405 111.5425 107.6319 107.6498 107.2629 126.7186 112.8991 120.3719 122.2589 121.1655 116.5719 120.9017 124.0065 115.0893 121.6121 110.6049 127.783 113.3767 111.203 112.1392 107.6676 107.7746 104.1591 111.3639 113.2621 111.0545 107.1205 106.9848 106.7162 110.4879 112.3655 113.3536 106.7596 106.3328 107.1386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 15 15 9 9 6 6 -1 -2 180.7825 estimate D2E/DX2|estimate D2E/DX2 179.857 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 11 11 11 4 4 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 23 23 5 5 15 15 8 8 8 14 14 14 8 8 8 13 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 6 7 16 2 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 15 11 15 24 25 26 24 25 26 13 14 13 14 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 32 159.2742 -80.0535 40.603 -0.725 179.3186 176.5538 -62.3952 55.9733 60.5978 -178.3512 -59.9826 -68.8403 52.2107 170.5792 -171.9909 67.9849 -51.5315 -59.4135 -179.4377 61.0459 70.4224 -49.6018 -169.1182 -62.0762 119.1052 120.3131 -58.5055 -179.7938 -0.5273 -2.3469 176.9196 -17.4788 104.0098 -139.8166 164.9076 -73.6038 42.5699 -179.8102 -0.4162 -1.0716 178.3224 174.6204 -5.3327 -4.6778 175.3691 113.3272 -7.4854 -127.5493 -66.118 173.0694 53.0054 103.0227 -137.8593 -16.2078 -77.5515 41.5665 163.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 192 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= 7062 LenP2D= 23202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.69D-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 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00371 0.00473 0.00529 0.00614 0.00814 0.00873 0.01044 0.01476 0.01654 0.02015 0.02178 0.02225 0.02732 0.04163 0.05149 0.05531 0.05589 0.05674 0.05777 0.05799 0.06277 0.06883 0.07058 0.07117 0.07350 0.07409 0.07441 0.07861 0.07986 0.08780 0.14229 0.15562 0.15974 0.15994 0.15995 0.15999 0.16001 0.16002 0.16008 0.16013 0.16020 0.16035 0.16043 0.16069 0.16110 0.16156 0.17491 0.19226 0.22727 0.23819 0.24750 0.24959 0.25018 0.25031 0.25093 0.27375 0.30454 0.31025 0.32345 0.32378 0.32565 0.32859 0.33145 0.33202 0.33431 0.33547 0.33688 0.33731 0.33769 0.33812 0.33874 0.33890 0.33929 0.33938 0.34017 0.34192 0.34204 0.34252 0.34420 0.35231 0.35618 0.41480 0.43040 0.52893 0.53020 0.60250 0.66695 0.89933 1.27747 RFO step: Lambda=-9.10952105D-08. 1 2 0.00108197 0.00000057 0.00000046 0.00000020 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 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 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 2.85358 2.63305 2.38148 2.26249 2.89086 2.90173 2.09046 2.77761 2.64474 2.86937 2.08842 2.08458 2.08600 2.08911 2.08391 2.08675 2.60328 2.08002 2.82230 2.71622 2.86696 2.85608 2.08408 2.08346 2.09006 2.09300 2.08430 2.09344 2.09395 2.09056 2.08219 2.04577 1.83265 1.89740 1.86602 1.99203 1.94829 1.92056 2.14770 2.00502 2.12956 1.91712 1.93525 1.93061 1.89480 1.89487 1.89023 1.91610 1.93506 1.92778 1.88768 1.89133 1.90490 2.26466 1.98281 2.03156 2.13771 2.11203 2.03166 2.08564 2.18884 2.00749 2.15159 1.92722 2.20437 1.92403 1.96364 1.92623 1.92102 1.88967 1.83619 1.93817 1.96222 1.91862 1.89439 1.85883 1.88800 1.92790 1.91983 1.97063 1.87439 1.86725 1.90067 3.15191 3.15822 2.70501 -1.43965 0.63315 -0.01770 3.12086 -3.12645 -1.03214 1.06528 1.08066 -3.10821 -1.01079 -1.11083 0.98348 3.08090 -3.10895 1.08956 -1.02431 -1.06997 3.12854 1.01467 1.13606 -0.94861 -3.06249 -0.81349 2.43091 2.37298 -0.66580 3.07981 -0.12827 -0.10981 2.96530 0.16485 2.31636 -1.92179 -2.93238 -0.78087 1.26416 -3.13613 -0.05021 -0.09973 2.98620 3.05351 -0.09123 -0.02446 3.11397 2.05832 -0.06804 -2.17236 -1.03321 3.12361 1.01929 1.83245 -2.38460 -0.25753 -1.36261 0.70353 2.83060 -0.00004 0.00001 -0.00008 0.00005 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00012 -0.00009 -0.00008 -0.00003 -0.00003 -0.00012 0.00001 -0.00014 0.00011 -0.00009 0.00001 0.00004 0.00004 0.00000 0.00007 0.00003 0.00008 0.00002 0.00011 0.00004 -0.00008 -0.00010 0.00004 0.00011 -0.00003 0.00001 0.00004 0.00004 0.00004 0.00003 0.00009 -0.00006 -0.00006 -0.00012 0.00001 0.00006 0.00004 0.00005 0.00017 0.00002 -0.00020 0.00015 0.00000 -0.00004 -0.00001 0.00000 -0.00010 0.00007 0.00007 0.00001 -0.00009 0.00004 -0.00009 0.00008 0.00006 -0.00015 0.00009 -0.00009 -0.00003 0.00002 -0.00008 0.00005 -0.00003 -0.00009 0.00012 0.00006 -0.00005 0.00023 -0.00015 0.00005 -0.00014 0.00010 0.00007 -0.00006 -0.00004 0.00000 -0.00008 0.00016 0.00010 0.00000 -0.00006 -0.00018 -0.00003 0.00030 0.00000 0.00019 0.00016 0.00016 -0.00008 0.00020 0.00014 0.00023 0.00007 0.00028 0.00038 0.00022 0.00014 0.00023 0.00007 -0.00035 -0.00032 -0.00026 -0.00047 -0.00044 -0.00037 -0.00033 -0.00030 -0.00024 0.00034 0.00037 0.00078 0.00080 0.00049 0.00004 0.00003 -0.00042 -0.00108 -0.00127 -0.00133 -0.00066 -0.00085 -0.00091 0.00005 -0.00030 0.00004 -0.00031 0.00014 0.00042 0.00057 0.00085 -0.00042 -0.00049 -0.00039 -0.00010 -0.00017 -0.00007 -0.00004 0.00005 0.00008 -0.00038 -0.00029 -0.00026 -0.00002 0.00004 -0.00004 0.00005 0.00003 -0.00002 0.00000 -0.00010 0.00001 0.00010 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00001 0.00002 -0.00003 -0.00004 -0.00007 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00015 -0.00018 -0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00005 0.00014 0.00000 -0.00013 -0.00007 0.00003 0.00005 -0.00007 -0.00001 0.00007 0.00004 0.00000 -0.00004 0.00006 0.00016 -0.00006 -0.00010 0.00003 -0.00010 -0.00003 0.00001 0.00012 -0.00005 -0.00006 0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00002 -0.00003 0.00023 0.00068 0.00069 0.00067 -0.00014 -0.00031 -0.00014 -0.00016 -0.00015 -0.00013 -0.00015 -0.00013 -0.00010 -0.00012 -0.00011 -0.00017 -0.00013 -0.00011 -0.00013 -0.00009 -0.00007 -0.00017 -0.00012 -0.00011 0.00031 0.00018 0.00013 -0.00001 -0.00023 -0.00018 -0.00002 0.00003 -0.00011 -0.00009 -0.00015 -0.00030 -0.00027 -0.00034 0.00003 -0.00005 0.00017 0.00009 -0.00010 -0.00028 -0.00015 -0.00032 -0.00137 -0.00129 -0.00139 -0.00129 -0.00121 -0.00132 -0.00078 -0.00077 -0.00072 -0.00086 -0.00085 -0.00080 -0.00014 -0.00005 -0.00012 0.00001 0.00000 -0.00013 0.00001 -0.00024 0.00012 0.00002 -0.00001 0.00004 0.00004 0.00000 0.00008 0.00002 0.00016 0.00001 0.00013 0.00001 -0.00012 -0.00016 -0.00001 0.00010 -0.00006 0.00003 0.00004 0.00002 0.00005 0.00002 0.00007 -0.00004 -0.00001 -0.00016 0.00004 0.00006 0.00001 0.00004 0.00021 0.00017 -0.00038 0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00008 0.00009 0.00005 -0.00015 0.00005 -0.00014 0.00023 0.00006 -0.00028 0.00002 -0.00006 0.00002 -0.00005 -0.00009 0.00012 0.00001 -0.00009 0.00008 0.00012 0.00011 0.00017 -0.00026 0.00008 -0.00024 0.00007 0.00008 0.00006 -0.00009 -0.00006 -0.00007 0.00020 0.00013 0.00000 -0.00009 -0.00024 -0.00001 0.00026 0.00023 0.00087 0.00085 0.00084 -0.00022 -0.00011 -0.00001 0.00007 -0.00008 0.00015 0.00023 0.00008 0.00004 0.00011 -0.00003 -0.00052 -0.00045 -0.00037 -0.00060 -0.00052 -0.00045 -0.00050 -0.00042 -0.00035 0.00065 0.00054 0.00090 0.00079 0.00026 -0.00014 0.00001 -0.00039 -0.00120 -0.00136 -0.00148 -0.00097 -0.00113 -0.00125 0.00008 -0.00035 0.00021 -0.00022 0.00003 0.00014 0.00042 0.00053 -0.00179 -0.00178 -0.00178 -0.00139 -0.00139 -0.00139 -0.00082 -0.00073 -0.00064 -0.00124 -0.00114 -0.00106 2.85343 2.63300 2.38136 2.26250 2.89086 2.90160 2.09047 2.77736 2.64486 2.86938 2.08841 2.08461 2.08604 2.08911 2.08399 2.08677 2.60344 2.08003 2.82243 2.71623 2.86684 2.85591 2.08407 2.08357 2.08999 2.09303 2.08434 2.09346 2.09400 2.09059 2.08226 2.04573 1.83264 1.89724 1.86605 1.99209 1.94831 1.92060 2.14791 2.00518 2.12918 1.91724 1.93524 1.93060 1.89480 1.89487 1.89013 1.91619 1.93516 1.92783 1.88753 1.89138 1.90477 2.26489 1.98287 2.03127 2.13773 2.11197 2.03168 2.08559 2.18875 2.00761 2.15160 1.92713 2.20445 1.92415 1.96375 1.92640 1.92077 1.88975 1.83595 1.93824 1.96230 1.91868 1.89430 1.85877 1.88794 1.92810 1.91996 1.97063 1.87430 1.86700 1.90066 3.15218 3.15845 2.70587 -1.43879 0.63399 -0.01791 3.12075 -3.12646 -1.03208 1.06520 1.08082 -3.10799 -1.01071 -1.11079 0.98359 3.08087 -3.10947 1.08911 -1.02468 -1.07056 3.12802 1.01422 1.13557 -0.94904 -3.06283 -0.81284 2.43145 2.37388 -0.66501 3.08007 -0.12841 -0.10979 2.96491 0.16365 2.31500 -1.92327 -2.93335 -0.78200 1.26292 -3.13605 -0.05056 -0.09951 2.98598 3.05355 -0.09109 -0.02404 3.11451 2.05653 -0.06982 -2.17414 -1.03461 3.12222 1.01790 1.83163 -2.38533 -0.25818 -1.36385 0.70238 2.82953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.004517 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.857348e-07 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 4 11 11 15 6 7 16 8 9 12 17 18 19 20 21 22 10 23 11 15 13 14 24 25 26 27 28 29 30 31 32 1.51 1.3934 1.2602 1.1973 1.5298 1.5355 1.1062 1.4698 1.3995 1.5184 1.1051 1.1031 1.1039 1.1055 1.1028 1.1043 1.3776 1.1007 1.4935 1.4374 1.5171 1.5114 1.1028 1.1025 1.106 1.1076 1.103 1.1078 1.1081 1.1063 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 1 1 1 6 6 7 8 8 9 4 4 4 17 17 18 4 4 4 20 20 21 5 5 10 5 5 11 8 8 13 1 1 2 5 5 5 24 24 25 10 10 10 27 27 28 10 10 10 30 30 31 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 11 6 7 16 7 16 16 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 15 15 13 14 14 2 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.2137 105.0029 108.7131 106.9148 114.1348 111.629 110.0402 123.0544 114.879 122.0149 109.8431 110.8819 110.6159 108.5639 108.568 108.3023 109.7845 110.871 110.4535 108.156 108.3651 109.143 129.7556 113.6066 116.3996 122.4817 121.0104 116.4056 119.4985 125.4116 115.0205 123.277 110.4216 126.3012 110.2387 112.5081 110.3651 110.0666 108.2703 105.2057 111.049 112.427 109.9289 108.5406 106.5031 108.1746 110.4606 109.9981 112.909 107.3944 106.9853 108.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 15 9 6 -1 180.5913 -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 11 11 11 4 4 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 9 9 12 12 8 8 12 12 8 8 8 9 9 9 5 5 23 23 5 5 15 15 8 8 8 14 14 14 8 8 8 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 4 4 4 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 6 7 16 2 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 15 11 15 24 25 26 24 25 26 13 14 13 14 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 154.9856 -82.4856 36.2767 -1.0139 178.8119 -179.1325 -59.1375 61.0361 61.9174 -178.0875 -57.914 -63.6459 56.3491 176.5226 -178.1295 62.4273 -58.6887 -61.3046 179.2523 58.1363 65.0917 -54.3515 -175.4675 -46.6097 139.281 135.9617 -38.1476 176.4599 -7.3492 -6.2914 169.8994 9.4451 132.7177 -110.1105 -168.0131 -44.7405 72.4313 -179.6872 -2.8766 -5.7138 171.0967 174.9535 -5.2272 -1.4017 178.4176 117.9329 -3.8986 -124.4671 -59.1988 178.9697 58.4013 104.9914 -136.6275 -14.7554 -78.0719 40.3092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255624 0.000000 3.294706 4.706465 0.000000 1.485106 2.720446 4.675526 0.000000 3.627210 2.962402 3.488104 4.923893 0.000000 2.334011 4.113076 4.823283 1.518292 5.914151 0.000000 2.425792 3.166024 5.322401 1.518428 5.469665 2.551607 0.000000 4.815267 4.423919 3.611645 6.211703 1.464007 7.050511 6.757437 0.000000 2.339651 2.422670 2.582708 3.735320 1.368647 4.619589 4.362882 2.482182 0.000000 5.429303 5.305517 3.612119 6.860165 2.512760 7.634207 7.226014 1.346585 3.215977 0.000000 1.366113 1.216372 3.508936 2.448001 2.493874 3.603574 3.109410 3.851827 1.478531 4.627063 0.000000 4.293302 2.784966 4.920253 5.307749 1.485718 6.504897 5.767547 2.492645 2.500104 3.587641 2.951002 0.000000 6.818054 6.756849 4.575643 8.275187 3.869947 8.951323 8.685216 2.473667 4.621437 1.495674 6.068220 4.817830 0.000000 5.196366 5.273812 3.468539 6.549806 3.056737 7.338734 6.637028 2.506890 3.338381 1.491512 4.557486 4.142682 2.520619 0.000000 2.598842 3.630112 1.157719 4.074728 2.433652 4.546782 4.738348 2.889718 1.425051 3.200099 2.470184 3.811726 4.421860 3.167774 0.000000 2.102000 2.445218 5.351284 1.112509 4.998851 2.202409 2.192599 6.372542 3.993801 7.196290 2.586110 5.108114 8.615134 7.056243 4.607963 0.000000 3.326853 4.845542 5.893284 2.173365 6.915892 1.094947 2.836846 8.100453 5.648040 8.694436 4.523421 7.397403 10.029201 8.353895 5.631629 2.619241 0.000000 2.595155 4.331992 4.730882 2.173305 5.862260 1.098078 3.501094 6.925654 4.618237 7.608281 3.756210 6.484136 8.849033 7.511699 4.492226 2.515265 1.777358 0.000000 2.539686 4.626832 4.351660 2.174293 6.034689 1.099946 2.830886 7.031955 4.676356 7.435406 3.903922 6.826444 8.698108 7.006766 4.304475 3.113063 1.774940 1.758736 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4.414191 2.840067 5.328881 5.303504 2.147768 6.435289 5.976830 3.127109 2.926880 4.383244 3.137338 1.104084 5.516725 5.089934 4.227025 4.911017 7.285101 6.274723 6.897139 6.873017 5.455039 6.438102 3.115200 1.777188 0.000000 4.076563 2.213268 5.286795 4.876319 2.163539 6.224213 5.109638 3.359855 2.753643 4.264612 2.723681 1.109538 5.597824 4.476970 4.145115 4.649516 7.027126 6.365173 6.591967 6.019032 4.375916 5.483614 3.836373 1.782816 1.746251 0.000000 7.577003 7.317801 5.507305 8.997791 4.489354 9.773810 9.277574 3.164977 5.357503 2.155020 6.742733 5.221005 1.099507 2.854345 5.295708 9.323967 10.834262 9.742559 9.525549 10.366358 8.910325 8.977822 3.384973 4.776080 6.007152 5.921169 0.000000 7.182990 7.047785 4.996504 8.642536 4.090975 9.282091 9.205792 2.628869 4.946156 2.177359 6.395049 4.927533 1.098318 3.480243 4.813514 8.883342 10.367855 9.058662 9.106476 10.297461 8.951352 9.012898 2.377855 4.624160 5.443607 5.850962 1.768110 0.000000 7.064975 7.327787 4.405750 8.536519 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2.164000 4.843212 5.184227 2.971743 1.108072 2.813682 7.152688 8.178334 7.208330 6.715896 7.845414 6.597109 6.309203 4.133217 5.556847 5.946449 5.446167 3.411082 3.936023 2.808020 0.000000 6.139958 6.300859 4.275781 7.480277 4.101577 8.331471 7.482851 3.356075 4.379110 2.156781 5.576730 5.202263 2.683062 1.106278 4.118054 8.007078 9.337844 8.520278 8.010274 8.560463 7.080908 7.098659 4.174586 5.376345 6.172344 5.239800 2.516957 3.736245 2.931073 1.784543 0.000000 4.399837 4.589421 3.217311 5.707571 2.850055 6.638754 5.732203 2.754328 2.792424 2.189703 3.835499 4.024184 3.499028 1.101845 2.728973 6.221773 7.623734 6.875916 6.404878 6.818987 5.337264 5.432906 3.817502 4.524494 4.863123 4.001199 3.747842 4.350488 3.869787 1.776292 1.796554 0.000000 1.1194962 0.3051492 0.2657681 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= 179 179 179 179 179 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= 7029 LenP2D= 22974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.09D-03 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.370841580889 -671.372546597616 -0.001705016728 -671.580100927933 -0.207554330316 -671.016812878953 0.563288048979 -671.700116376423 -0.683303497470 -671.744006648585 -0.043890272161 -671.746601331912 -0.002594683328 -671.746733667643 -0.000132335731 -671.746764727379 -0.000031059736 -671.746768175013 -0.000003447635 -671.746895976904 -0.000127801891 -671.746895997329 -0.000000020425 -671.746896209698 -0.000000212369 -671.746896304626 -0.000000094927 -671.746896328592 -0.000000023967 -671.746896329287 -0.000000000695 -671.746896329389 -0.000000000102 -671.746896329423 -0.000000000034 -671.746896329415 0.000000000008 -671.746896329 19 6.691940156051e+02 -3.526998345317e+03 1.205342516155e+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= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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. 3.30320252e-01 9.08159353e-01 2.51615014e-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 0.004076660 -0.019325271 -0.003283774 -0.016244273 0.064726386 0.006700759 0.012848234 -0.084928980 -0.002993590 -0.000715262 -0.002637900 -0.004863768 0.008058387 0.004632866 0.001531635 -0.005172090 -0.005451293 -0.004431074 -0.000445788 0.006779060 0.008713635 -0.007332322 0.004827732 -0.013456614 -0.006486633 -0.005214532 0.002050047 0.008748938 -0.007437256 0.004370568 0.012633838 -0.040201787 -0.004194344 -0.007828608 0.022376640 0.003447995 0.009854713 -0.002230041 -0.005493117 -0.009094079 -0.004621501 0.010838768 -0.010206557 0.073089212 0.001738451 -0.001756559 -0.003120031 0.003514153 -0.006677458 0.001465481 0.000586800 0.000646417 0.001750333 -0.003911655 0.001468522 -0.000525862 0.003927712 -0.006542947 0.000563978 -0.000704667 0.000653456 0.002942088 0.000044478 0.001281715 -0.005575292 -0.000483498 0.005670609 0.002534721 -0.000667409 0.005535570 -0.002560216 -0.001155013 -0.001450768 0.001225297 -0.002693305 0.002396338 -0.002496519 -0.003292459 0.003091730 0.001191951 0.004743464 -0.000572168 0.002225203 -0.003831276 -0.000230958 -0.003843373 0.002169396 0.000603133 -0.002386389 -0.000598553 0.005659186 0.000642124 0.001972277 -0.002470976 0.001583169 -0.000296023 0.084928980 0.015030274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.762114291007 -671.762157637238 -0.000043346231 -671.762156936317 0.000000700921 -671.762204163400 -0.000047227084 -671.762203513077 0.000000650323 -671.762204374356 -0.000000861279 -671.762204391427 -0.000000017071 -671.762204423091 -0.000000031663 -671.762204424803 -0.000000001713 -671.762204425019 -0.000000000216 -671.762204425035 -0.000000000016 -671.762204425 11 6.683030286404e+02 -3.497092762129e+03 1.190980386902e+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= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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. (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 -18.800825 -18.758620 -14.003507 -10.033222 -9.962801 -9.959395 -9.952092 -9.941771 -9.941241 -9.915694 -9.903202 -9.900051 -9.895797 -9.889831 -9.889528 -1.003955 -0.926849 -0.827501 -0.778764 -0.741458 -0.721935 -0.676753 -0.636571 -0.634406 -0.626997 -0.581458 -0.537288 -0.515778 -0.498108 -0.472640 -0.431162 -0.423077 -0.410008 -0.405239 -0.400341 -0.394240 -0.378962 -0.373387 -0.362115 -0.354215 -0.352487 -0.351769 -0.343989 -0.341588 -0.329763 -0.321681 -0.320997 -0.315166 -0.306497 -0.295474 -0.292551 -0.283245 -0.254868 -0.253269 -0.226222 -0.216054 -0.106568 -0.028587 -0.015568 -0.006124 0.059018 0.084348 0.084935 0.088409 0.091072 0.106532 0.112017 0.114367 0.119588 0.121398 0.136495 0.141735 0.143914 0.149327 0.152333 0.156971 0.170919 0.172065 0.177652 0.178831 0.185195 0.188856 0.192125 0.201409 0.205907 0.212508 0.219480 0.238742 0.244474 0.256364 0.257414 0.266816 0.272456 0.276885 0.280711 0.287264 0.291693 0.304737 0.317531 0.320375 0.327994 0.333660 0.345908 0.356713 0.359504 0.368276 0.373252 0.384864 0.390341 0.400183 0.411472 0.422314 0.437128 0.442655 0.451152 0.455147 0.476310 0.477185 0.489211 0.508543 0.523085 0.538384 0.565745 0.572794 0.587538 0.604966 0.612939 0.650606 0.666082 0.692545 0.747139 0.760110 0.788334 0.834240 0.856718 0.859206 0.868298 0.885183 0.887912 0.905663 0.948509 0.960566 0.983027 0.988434 0.995320 1.006699 1.037815 1.042304 1.057798 1.070626 1.085113 1.096090 1.110934 1.116172 1.121145 1.127748 1.136771 1.150130 1.176082 1.202347 1.222367 1.246352 1.269560 1.306178 1.327496 1.344767 1.403942 1.693393 1.770211 22.305375 22.482198 22.485735 22.569849 22.602684 22.622246 22.623574 22.628500 22.637272 22.654054 22.700274 22.734668 31.510985 41.526164 41.563923 29.115347 29.116928 22.047804 15.955836 15.960815 15.956361 15.954225 15.947403 15.957952 15.954192 15.955904 15.955161 15.955285 15.956189 15.956184 2.469566 2.793404 2.161557 1.601537 1.534448 1.507484 1.564393 1.366994 1.441107 1.367736 1.671138 1.632648 1.564171 1.441976 1.422940 1.181664 1.173613 1.472955 1.667168 1.136133 1.169515 1.249815 1.198543 1.211523 1.330814 1.194855 1.080564 1.072293 1.193450 1.274945 1.369196 1.453128 1.270834 1.462155 1.878561 1.655407 1.744477 1.306476 2.299347 2.435698 1.381703 1.669094 2.118808 1.538502 1.911828 2.349947 1.401810 1.182168 1.624865 1.159388 1.164786 1.105343 1.318015 1.196410 1.068559 1.265310 1.106131 0.994855 1.023073 1.374949 0.954537 1.432620 1.001848 1.341251 1.320315 1.427460 1.118122 1.238180 1.077925 1.281871 1.293091 1.560768 1.518460 1.404420 1.522669 1.452107 1.615186 1.461011 1.675615 1.543094 1.346931 1.725379 1.515924 1.161415 1.846996 1.203439 1.656884 1.689640 2.162105 1.502869 1.604305 2.010525 2.019356 1.753573 2.098981 2.027371 1.911382 1.982985 1.910788 2.095338 1.924686 2.519601 1.897229 2.022295 2.087837 2.604490 2.007071 2.348767 2.036923 2.253174 2.164077 2.135777 1.852696 2.152448 2.255832 2.576591 2.515099 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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 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 1.13242 0.85924 0.95068 0.91366 1.00180 1.15981 1.24727 0.20348 0.34165 0.46832 1.13252 0.85917 0.97280 0.86444 1.27916 1.06703 1.03311 0.41594 0.24161 0.39367 1.16041 0.82965 0.94859 0.76924 0.82882 1.05301 0.83081 0.22359 0.16613 0.23893 1.17452 0.81406 0.75192 0.53474 0.65136 0.94790 0.91932 0.02192 0.07582 0.06836 1.17454 0.81380 0.76851 0.43546 0.92015 0.91469 0.68332 -0.09122 -0.11787 0.15949 1.17423 0.81432 0.72655 0.69174 0.90998 0.88512 0.92375 0.18309 0.15251 0.22076 1.17423 0.81433 0.72719 0.68348 0.92273 0.93668 0.85854 0.21204 0.23629 0.12044 1.17437 0.81399 0.74840 0.53752 0.88728 0.85981 0.87493 0.12549 0.21065 0.20231 1.17426 0.81396 0.74245 0.46820 0.89884 0.86358 0.87445 -0.02617 -0.07258 0.25374 1.17456 0.81399 0.76856 0.37583 0.89086 0.77116 0.84581 -0.06748 0.05806 -0.04615 1.17459 0.81375 0.79899 0.26217 0.88438 0.82481 0.74373 0.08764 0.07198 0.17234 1.17419 0.81427 0.72543 0.73737 0.94954 0.85363 0.93281 0.20230 0.14583 0.24195 1.17421 0.81431 0.72567 0.73116 0.87102 0.92806 0.92831 0.14130 0.22985 0.23998 1.17419 0.81427 0.72231 0.74794 0.93090 0.92513 0.88090 0.20469 0.22881 0.16927 1.17459 0.81353 0.78264 0.34450 0.78666 0.94599 0.79013 0.21248 0.14280 0.19850 0.51326 0.25594 0.50800 0.28662 0.50900 0.25649 0.50788 0.26208 0.50787 0.27886 0.50918 0.24025 0.50784 0.26714 0.51319 0.26415 0.51152 0.26993 0.50348 0.23855 0.50073 0.24306 0.50627 0.26530 0.51139 0.25686 0.50448 0.25790 0.50010 0.23178 0.50841 0.27363 0.50981 0.24680 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 -0.278339 -0.259452 -0.049172 0.040076 0.339125 -0.682059 -0.685957 -0.434757 0.009276 0.414795 0.165609 -0.777310 -0.783876 -0.798413 -0.191827 0.230798 0.205380 0.234506 0.230042 0.213264 0.250570 0.225026 0.222668 0.218552 0.257967 0.256216 0.228432 0.231756 0.237618 0.268126 0.217961 0.243398 0.00000 5.16713835e-01 8.23603954e-01 3.32213363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3134 2.0934 0.8444 2.6116 -67.1680 -101.2317 -87.7490 5.3455 0.9710 -3.5292 18.2149 -15.8488 -2.3661 5.3455 0.9710 -3.5292 0.5652 19.2005 -44.0399 11.4903 -16.4678 -7.4569 3.3841 0.3919 -14.3421 -7.0079 -3870.5844 -1088.7401 -431.4376 -56.0290 -7.7878 -10.3754 34.2275 -1.8923 48.2521 -905.0523 -771.2452 -235.9570 -5.1972 -8.8795 -17.0671 0 -671.7622044 9.738E-9 3.05E-5 13.5423451,-11.7831793,-1.7591657,3.9742689,0.7219176,-2.6238773 C01 [X(C12H17N1O2)] 0.5167138 0.823604 0.3322134 @ -0.000038472 -0.000005467 0.000014049 0.000037905 -0.000072479 -0.000007668 0.000014001 -0.000044552 -0.000007302 0.000027716 0.000000212 0.000008948 0.000119659 -0.000000877 0.000012316 -0.000022930 0.000006641 0.000004739 0.000010593 -0.000023267 -0.000059001 -0.000097705 0.000045301 -0.000008635 -0.000017064 -0.000018474 0.000007358 0.000063522 -0.000071566 0.000045149 -0.000055233 0.000119533 0.000009694 -0.000018930 -0.000045775 -0.000003013 -0.000050208 0.000022843 0.000007315 0.000034013 0.000035083 -0.000056635 -0.000010257 0.000039723 0.000003255 -0.000002975 -0.000001342 -0.000002666 0.000001361 -0.000005218 -0.000002059 0.000004531 -0.000004565 -0.000005200 0.000004930 -0.000009377 -0.000000290 0.000003692 0.000010077 0.000000843 0.000006803 0.000014959 0.000020380 0.000006757 0.000001004 0.000009023 0.000014807 -0.000010619 0.000000220 -0.000012980 0.000005276 -0.000003158 -0.000011083 0.000031138 -0.000001249 -0.000011336 0.000003557 -0.000010444 0.000012028 0.000009457 -0.000000153 0.000008422 -0.000005381 -0.000009564 0.000010440 -0.000003892 0.000009641 -0.000019206 -0.000009168 0.000009545 0.000001752 -0.000013757 0.000007207 -0.000014554 0.000000972 0.000007355 190.13389999999993 AuxInfo=1/0/N:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278519 EM64L-G09RevD.01 25-Mar-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:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29700.inp" -scrdir="/scratch/" chk=000278519-Freq.chk nprocshared=4 mem=3GB #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 000278519 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| 0.000163 0.000050 0.099096 0.030479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.719737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.0471804165 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:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335917 0.000000 3.333631 4.803591 0.000000 1.510048 2.790498 4.744065 0.000000 3.691871 2.997389 3.558006 4.999219 0.000000 2.411731 4.191456 4.978362 1.529777 6.046222 0.000000 2.475062 3.288491 5.435841 1.535530 5.584331 2.572747 0.000000 4.889258 4.462840 3.699359 6.298572 1.469845 7.219249 6.860220 0.000000 2.371531 2.459118 2.634495 3.782437 1.399535 4.733296 4.444476 2.522532 0.000000 5.456536 5.392421 3.582923 6.914376 2.578386 7.753201 7.318688 1.377598 3.238668 0.000000 1.393351 1.260224 3.565246 2.479124 2.536579 3.674964 3.185626 3.901664 1.493496 4.677252 0.000000 4.375832 2.811822 5.011800 5.391292 1.518403 6.609281 5.921657 2.518702 2.552920 3.748935 3.009928 0.000000 6.904948 6.847216 4.654126 8.383492 3.923844 9.147309 8.822739 2.501537 4.686606 1.517129 6.150571 4.915431 0.000000 5.160599 5.433826 3.259286 6.557814 3.195514 7.371219 6.714080 2.568054 3.348981 1.511372 4.615981 4.460730 2.554505 0.000000 2.619156 3.686535 1.197257 4.122812 2.469306 4.681773 4.824941 2.945995 1.437362 3.175173 2.491167 3.869280 4.487348 3.027939 0.000000 2.115661 2.446242 5.402948 1.106226 5.038349 2.193509 2.178478 6.433414 4.011268 7.235741 2.576337 5.136653 8.697761 7.069271 4.633240 0.000000 3.392775 4.864271 6.075771 2.170093 7.014247 1.105143 2.843892 8.243783 5.738960 8.808917 4.560268 7.447289 10.221549 8.403459 5.771172 2.556837 0.000000 2.646014 4.375067 4.843310 2.181758 5.961971 1.103109 3.524135 7.077737 4.702611 7.694985 3.795050 6.538383 9.017470 7.494486 4.592320 2.525348 1.792880 0.000000 2.658660 4.770057 4.606698 2.178968 6.259866 1.103866 2.824297 7.297502 4.876819 7.640866 4.043635 7.028080 8.996358 7.093610 4.537873 3.107591 1.793540 1.788898 0.000000 3.440034 4.087078 6.467653 2.174668 6.608570 2.839695 1.105509 7.922079 5.496339 8.416024 4.164218 6.826385 9.922524 7.811725 5.891901 2.547580 2.664114 3.848801 3.191337 0.000000 2.750443 2.776022 5.629182 2.186427 5.152617 3.522763 1.102755 6.456607 4.209254 6.952204 2.959372 5.311876 8.467265 6.381644 4.850209 2.493601 3.845854 4.352688 3.829959 1.788289 0.000000 2.714081 3.978843 5.103271 2.182269 5.800559 2.825101 1.104259 6.929956 4.586355 7.184948 3.590928 6.367231 8.654008 6.387809 4.683964 3.096214 3.200455 3.826085 2.627535 1.791869 1.798362 0.000000 5.702706 5.059208 4.564667 7.069305 2.160494 7.976409 7.729977 1.100697 3.367014 2.111328 4.646817 2.688698 2.637809 3.523013 3.855670 7.077794 8.984148 7.732631 8.138901 8.761160 7.306443 7.887591 0.000000 5.430194 3.895036 5.673012 6.479964 2.163423 7.662621 7.021379 2.543299 3.443934 3.776390 4.086222 1.102849 4.659559 4.755663 4.612531 6.200067 8.512033 7.530004 8.072401 7.923196 6.389400 7.448801 2.288434 0.000000 4.172426 2.446322 5.309243 5.006256 2.191533 6.178863 5.712919 3.347509 2.814944 4.645003 2.860447 1.102521 5.811601 5.345111 4.158042 4.563216 6.944477 6.018249 6.745773 6.523570 5.181645 6.308756 3.423671 1.807268 0.000000 4.489488 2.646632 5.494170 5.342106 2.167407 6.707087 5.596100 3.187907 2.955982 4.195029 3.110599 1.106011 5.424995 4.626614 4.326911 5.091823 7.470314 6.808805 7.121380 6.458154 4.823664 6.058647 3.517534 1.790064 1.754558 0.000000 7.602713 7.409598 5.485455 9.044245 4.574278 9.894143 9.329853 3.223700 5.395756 2.176100 6.799886 5.417925 1.107566 2.831608 5.289276 9.370864 10.949134 9.852796 9.719946 10.424188 8.887806 9.127333 3.362441 5.095948 6.408979 5.754508 0.000000 7.319815 7.084367 5.211883 8.789401 4.087427 9.553798 9.355197 2.623473 5.025437 2.189745 6.474999 4.874672 1.102964 3.514101 4.965826 8.988999 10.623134 9.322730 9.500604 10.440128 8.988474 9.291623 2.287256 4.422144 5.694512 5.524012 1.794468 0.000000 7.158241 7.435309 4.472345 8.659984 4.594188 9.264628 9.137312 3.249046 5.110998 2.162088 6.593958 5.756591 1.107799 2.808289 4.595926 9.072401 10.359097 9.102182 9.007145 10.241408 8.897552 8.868417 3.468994 5.599820 6.580910 6.306256 1.775105 1.790525 0.000000 5.109470 5.838842 2.628996 6.523154 3.766926 7.123203 6.753657 3.196086 3.594505 2.164000 4.843211 5.184226 2.971743 1.108072 2.813683 7.152689 8.178334 7.208330 6.715896 7.845415 6.597109 6.309203 4.133216 5.556846 5.946449 5.446167 3.411081 3.936022 2.808020 0.000000 6.139957 6.300859 4.275781 7.480276 4.101577 8.331471 7.482851 3.356074 4.379110 2.156781 5.576729 5.202262 2.683062 1.106278 4.118055 8.007078 9.337843 8.520277 8.010274 8.560463 7.080908 7.098659 4.174586 5.376344 6.172345 5.239801 2.516956 3.736244 2.931073 1.784543 0.000000 4.399837 4.589421 3.217310 5.707571 2.850055 6.638754 5.732203 2.754327 2.792425 2.189704 3.835499 4.024184 3.499028 1.101845 2.728974 6.221773 7.623734 6.875916 6.404878 6.818988 5.337264 5.432906 3.817502 4.524494 4.863124 4.001200 3.747841 4.350487 3.869786 1.776292 1.796554 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:13,14,6,7,12,8,15,10,4,5,9,11,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.2,8.3,10.3,11.3,12.3,13.1,14.1/rA:32OO1N1CC3CCC3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s5;s8;s1s2s9;s5;s10;s10;s3s9;s4;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1194963 0.3051492 0.2657681 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= 7029 LenP2D= 22974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.09D-03 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.398642964585 -671.512457201106 -0.113814236521 -671.528229405652 -0.015772204546 -671.172002860683 0.356226544969 -671.738859193319 -0.566856332636 -671.754429440864 -0.015570247544 -671.761658209611 -0.007228768747 -671.762042110655 -0.000383901044 -671.762094399101 -0.000052288446 -671.762101874169 -0.000007475067 -671.762221038526 -0.000119164357 -671.762220531915 0.000000506610 -671.762221326868 -0.000000794953 -671.762221362923 -0.000000036055 -671.762221374893 -0.000000011970 -671.762221376138 -0.000000001245 -671.762221376208 -0.000000000070 -671.762221376267 -0.000000000059 -671.762221376236 0.000000000031 -671.762221376 19 6.683028985461e+02 -3.497092619286e+03 1.190980318947e+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= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023853. 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= 4.46D+02 1.79D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 2.62D+02 2.97D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.11D+00 9.36D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 5.17D-04 2.08D-03. 52 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 6.35D-08 6.51D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 4.68D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 8.36D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.992 -2.975 152.493 4.023 -1.494 102.032 340.540 -10.343 335.072 13.733 2.697 165.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.300S 2018-03-25T10:58:48.000+02:00 -18.80082 -18.75863 -14.00350 -10.03323 -9.96280 -9.95940 -9.95209 -9.94177 -9.94126 -9.91571 -9.90320 -9.90005 -9.89579 -9.88983 -9.88952 -1.00396 -0.92685 -0.82750 -0.77877 -0.74146 -0.72193 -0.67675 -0.63657 -0.63441 -0.62699 -0.58146 -0.53729 -0.51578 -0.49811 -0.47264 -0.43116 -0.42308 -0.41001 -0.40524 -0.40034 -0.39424 -0.37896 -0.37339 -0.36212 -0.35422 -0.35248 -0.35177 -0.34399 -0.34159 -0.32977 -0.32168 -0.32100 -0.31517 -0.30650 -0.29547 -0.29255 -0.28324 -0.25487 -0.25327 -0.22623 -0.21606 -0.10657 -0.02859 -0.01556 -0.00612 0.05902 0.08434 0.08494 0.08841 0.09107 0.10653 0.11202 0.11437 0.11959 0.12139 0.13651 0.14175 0.14393 0.14933 0.15234 0.15701 0.17092 0.17209 0.17765 0.17884 0.18519 0.18886 0.19213 0.20141 0.20591 0.21251 0.21949 0.23872 0.24449 0.25638 0.25742 0.26682 0.27245 0.27689 0.28071 0.28726 0.29170 0.30473 0.31754 0.32035 0.32799 0.33367 0.34590 0.35671 0.35949 0.36826 0.37325 0.38478 0.39035 0.40019 0.41146 0.42234 0.43712 0.44263 0.45114 0.45517 0.47630 0.47722 0.48923 0.50853 0.52307 0.53835 0.56571 0.57279 0.58753 0.60498 0.61294 0.65056 0.66611 0.69252 0.74714 0.76010 0.78833 0.83425 0.85672 0.85920 0.86830 0.88519 0.88790 0.90566 0.94851 0.96057 0.98303 0.98842 0.99533 1.00673 1.03781 1.04231 1.05781 1.07065 1.08510 1.09609 1.11093 1.11619 1.12114 1.12775 1.13680 1.15012 1.17611 1.20235 1.22235 1.24636 1.26957 1.30620 1.32749 1.34478 1.40390 1.69339 1.77023 22.30537 22.48220 22.48573 22.56984 22.60268 22.62224 22.62358 22.62850 22.63727 22.65406 22.70026 22.73466 31.51099 41.52616 41.56392 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 -0.278336 -0.259408 -0.049202 0.040067 0.339151 -0.681993 -0.685866 -0.434651 0.009047 0.414657 0.165550 -0.777243 -0.783719 -0.798352 -0.191637 0.230795 0.205365 0.234484 0.230016 0.213238 0.250547 0.225006 0.222667 0.218528 0.257959 0.256195 0.228400 0.231725 0.237582 0.268080 0.217931 0.243415 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 -0.278336 -0.259408 -0.049202 0.270863 0.339151 -0.012128 0.002925 -0.211984 0.009047 0.414657 0.165550 -0.044560 -0.086012 -0.068926 -0.191637 0.00000 5.42223931e-01 7.44522854e-01 4.55947495e-01 2.12992409e+02 -2.97509393e+00 1.52493278e+02 4.02297673e+00 -1.49371662e+00 1.02031987e+02 -12.7761 -2.0890 -0.0004 -0.0003 -0.0002 8.1282 22.4020 37.7580 70.2635 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 20.4522 37.6657 70.2379 75.3293 88.6901 98.5835 124.7019 137.2352 158.3198 173.3261 177.6184 183.6914 223.7132 229.5600 251.6026 260.7254 280.3853 304.4247 366.1291 383.4590 394.4680 428.9865 453.2599 469.8820 489.8882 513.1721 562.9062 579.6275 628.5320 743.5985 775.7135 780.6338 827.0897 835.4095 897.5668 927.1156 942.5187 951.1455 957.7676 983.8999 1022.3816 1033.3712 1065.2042 1081.2971 1094.8801 1109.3753 1156.4659 1179.6583 1208.5081 1216.3150 1266.8387 1325.3518 1333.1448 1369.9016 1380.2326 1388.7836 1395.2746 1396.8850 1400.8114 1445.5266 1450.2004 1453.9627 1454.2551 1455.9454 1464.9790 1467.1310 1471.4796 1474.8070 1486.2574 1547.5182 1598.5413 1635.8635 2164.7424 2966.4088 2971.8137 2990.2217 2991.9546 2994.4108 3025.6795 3041.5879 3048.5792 3072.3677 3080.8544 3085.4999 3091.3303 3094.2195 3097.2647 3100.9903 3104.9598 3106.1591 3.1142 3.6539 4.1294 3.3386 4.1462 3.5925 2.5780 1.2162 1.4200 1.5414 2.1090 2.0648 1.2363 1.0952 3.1861 4.0428 4.5756 3.2775 2.6906 3.2054 3.4595 2.7202 2.8941 3.0885 3.3936 7.8420 5.0054 5.2642 4.2440 8.9654 4.3075 6.1613 3.0539 1.4333 2.6124 1.2211 1.3625 1.3740 1.9027 1.3362 1.8038 2.6471 1.8656 1.7198 2.1076 2.4687 2.0630 2.1411 3.2473 2.7889 4.6753 1.5028 1.3384 1.4925 1.2513 1.2570 1.2091 1.2320 1.2255 1.0716 1.0536 1.0958 1.0703 1.0518 1.0483 1.0840 1.0499 1.0862 1.0483 7.5460 9.2051 5.9186 12.6136 1.0375 1.0384 1.0356 1.0373 1.0359 1.0864 1.0964 1.0953 1.0942 1.0882 1.0992 1.0978 1.0988 1.0984 1.1008 1.1013 1.1006 0.0008 0.0031 0.0120 0.0112 0.0192 0.0206 0.0236 0.0135 0.0210 0.0273 0.0392 0.0410 0.0365 0.0340 0.1188 0.1619 0.2119 0.1790 0.2125 0.2777 0.3172 0.2949 0.3503 0.4018 0.4799 1.2167 0.9345 1.0420 0.9878 2.9208 1.5271 2.2122 1.2308 0.5894 1.2400 0.6184 0.7131 0.7324 1.0284 0.7621 1.1109 1.6654 1.2472 1.1847 1.4886 1.7901 1.6256 1.7555 2.7943 2.4309 4.4208 1.5553 1.4015 1.6502 1.4045 1.4284 1.3869 1.4164 1.4169 1.3192 1.3056 1.3649 1.3336 1.3137 1.3256 1.3748 1.3394 1.3920 1.3644 10.6472 13.8588 9.3317 34.8259 5.3791 5.4031 5.4556 5.4710 5.4725 5.8596 5.9761 5.9975 6.0853 6.0858 6.1658 6.1813 6.1984 6.2082 6.2368 6.2555 6.2565 1.2569 2.5671 1.0889 0.5614 0.2466 3.1067 1.2698 0.8382 0.3272 0.8651 1.2579 3.9743 0.0850 2.8819 0.5812 3.7517 4.4977 0.6583 1.1172 2.3324 11.4931 1.5310 3.5815 2.6911 12.8505 0.2680 13.1330 0.8075 6.2448 4.9287 6.2336 2.6075 0.7095 36.4949 7.5956 2.5689 1.2489 0.8081 71.8827 4.2000 8.6633 222.9406 11.9536 13.3427 189.1748 1.7632 13.4061 109.6821 161.3133 158.4322 13.6288 4.1402 2.9934 2.1716 33.9568 39.1047 21.4168 18.8057 25.8267 30.0368 10.4037 22.3509 7.4655 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