Gaussian 09 GINC-KIMIK2132 CBGUSER 000095618 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15229.inp" -scrdir="/scratch/" chk=000095618.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 3 24 4 6 16 4 5 13 14 15 7 8 9 17 18 10 19 11 20 21 22 23 12 25 12 26 27 1.4339 0.9729 1.4612 1.455 1.0197 1.5415 1.4915 1.0975 1.0972 1.0981 1.3948 1.3949 1.5148 1.0966 1.0964 1.3948 1.0868 1.3949 1.0866 1.0953 1.0952 1.0948 1.3948 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 6 1 1 1 4 4 5 2 2 2 3 3 14 3 3 7 2 2 2 9 9 17 5 5 10 5 5 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 24 6 16 16 4 5 13 5 13 13 3 14 15 14 15 15 7 8 8 9 17 18 17 18 18 10 19 19 11 20 20 21 22 23 22 23 23 12 25 25 12 26 26 11 27 27 107.7198 110.7829 109.6545 109.9254 109.459 109.0219 106.3863 112.2258 109.5643 110.0099 111.5684 110.0025 109.0335 109.326 109.042 107.7846 119.9964 120.0081 119.9955 111.4876 110.4001 110.0603 108.6729 108.4493 107.6653 120.0124 120.694 119.2935 119.9943 121.595 118.4047 111.1933 111.2456 110.2942 108.1837 107.9001 107.8931 119.998 120.0146 119.9873 120.0027 120.0205 119.9765 119.9971 120.009 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 6 6 6 16 16 16 4 4 4 16 16 16 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 5 5 19 19 5 5 20 20 7 7 25 25 8 8 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 13 3 14 15 3 14 15 9 17 18 9 17 18 2 14 15 2 14 15 2 14 15 7 8 7 8 7 8 10 19 10 19 11 20 11 20 21 22 23 21 22 23 21 22 23 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 177.0583 -59.8384 58.7587 178.9405 -59.5529 58.4441 57.4327 178.9393 -63.0637 179.8419 -59.2605 59.456 -58.8098 62.0878 -179.1956 -58.6688 179.4331 61.8225 -179.8529 58.2491 -59.3615 57.6328 -64.2653 178.1241 148.5816 -31.4425 -89.9835 89.9924 32.2781 -147.7459 179.9869 0.1003 0.011 -179.8757 -179.9848 -0.8931 -0.0088 179.0828 -59.8614 60.793 -179.5216 178.2369 -61.1087 58.5767 61.4664 -177.8793 -58.1939 -0.0043 -179.959 179.884 -0.0708 0.0 179.789 -179.1204 0.6686 -0.0046 -179.9299 179.9502 0.0248 0.0067 179.9321 -179.7824 0.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4860 LenP2D= 16522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.71D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00414 0.00511 0.00573 0.00909 0.01135 0.01654 0.02136 0.02155 0.02156 0.02157 0.02158 0.02159 0.02160 0.02189 0.02319 0.04526 0.04728 0.05111 0.05523 0.05669 0.05685 0.05731 0.06330 0.08332 0.09176 0.09418 0.11909 0.12728 0.12994 0.15858 0.15979 0.15995 0.16000 0.16001 0.16004 0.16021 0.16383 0.16487 0.18404 0.19962 0.21593 0.21964 0.22003 0.22042 0.23091 0.23712 0.24915 0.29163 0.30857 0.32136 0.33954 0.33997 0.34064 0.34153 0.34217 0.34223 0.34369 0.34437 0.34878 0.35197 0.35260 0.35265 0.35277 0.35837 0.37397 0.40257 0.42212 0.42831 0.44376 0.46286 0.46421 0.46585 0.47890 0.52924 RFO step: Lambda=-8.69236520D-08. 1 2 3 0.00204860 0.00000378 0.00000000 0.00000272 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.80489 1.87128 2.78146 2.79125 1.94667 2.90771 2.87778 2.09886 2.09261 2.11604 2.67728 2.68143 2.90759 2.11746 2.09521 2.67131 2.07407 2.66881 2.07053 2.08642 2.09194 2.08831 2.67235 2.07092 2.67465 2.07129 2.07091 1.89957 2.00375 1.91957 1.95798 1.82361 1.95203 1.91034 1.96825 1.88361 1.92232 1.91857 1.90616 1.98510 1.89795 1.88434 1.86950 2.10161 2.10232 2.07911 1.93449 1.96506 1.88640 1.90830 1.91090 1.85648 2.10447 2.08654 2.09217 2.10083 2.07683 2.10545 1.92509 1.93767 1.93533 1.88532 1.89818 1.88071 2.09478 2.09344 2.09495 2.09809 2.09280 2.09230 2.08907 2.09671 2.09740 -3.12861 -0.99419 1.14113 3.13407 -1.06815 1.01899 0.90634 2.98730 -1.20874 -3.12957 -0.98584 1.05951 -0.92144 1.22229 -3.01555 -1.09404 3.10317 1.08042 3.06539 0.97941 -1.04334 0.93804 -1.14793 3.11250 2.44046 -0.71968 -1.79334 1.32971 0.31200 -2.84814 3.11506 -0.02769 -0.00824 3.13219 -3.11841 0.03620 0.00488 -3.12369 -1.01366 1.07556 -3.11747 3.09325 -1.10072 0.98945 1.06575 -3.12821 -1.03805 0.00567 3.14054 -3.13476 0.00011 0.00104 -3.14033 3.12940 -0.01197 0.00034 3.13695 -3.13452 0.00208 -0.00367 -3.14028 3.13769 0.00109 -0.00001 0.00001 0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00032 0.00014 0.00030 0.00031 0.00011 0.00015 0.00002 0.00002 -0.00004 -0.00008 0.00003 -0.00004 -0.00004 -0.00007 0.00003 -0.00008 0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00002 -0.00013 -0.00039 -0.00033 -0.00008 -0.00006 0.00027 0.00012 -0.00012 -0.00011 -0.00041 -0.00013 0.00000 0.00029 0.00003 0.00026 -0.00019 0.00007 0.00012 -0.00028 0.00005 -0.00035 0.00037 0.00023 0.00001 -0.00011 -0.00005 0.00016 -0.00006 -0.00028 0.00034 -0.00025 -0.00017 0.00012 0.00004 0.00025 0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00179 0.00185 0.00186 -0.00089 -0.00087 -0.00063 0.00001 0.00003 0.00028 -0.00173 -0.00143 -0.00161 -0.00267 -0.00237 -0.00256 0.00007 0.00030 -0.00017 0.00013 0.00036 -0.00011 0.00028 0.00051 0.00003 -0.00002 0.00005 -0.00009 -0.00002 -0.00024 -0.00018 -0.00016 -0.00006 -0.00022 -0.00013 0.00003 0.00009 0.00009 0.00015 0.00045 0.00022 0.00022 0.00032 0.00010 0.00009 -0.00002 -0.00024 -0.00025 0.00024 0.00016 0.00015 0.00006 0.00002 0.00011 -0.00005 0.00004 -0.00013 -0.00015 -0.00004 -0.00007 -0.00001 0.00002 -0.00009 -0.00007 0.00007 -0.00009 0.00009 0.00005 0.00004 -0.00004 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00017 -0.00003 0.00003 -0.00006 -0.00007 0.00011 -0.00025 0.00004 -0.00007 0.00022 -0.00002 0.00014 0.00008 -0.00021 -0.00004 0.00004 0.00005 0.00000 -0.00006 -0.00004 -0.00002 0.00007 -0.00006 0.00000 0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00009 0.00006 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00060 0.00066 0.00083 -0.00042 -0.00061 -0.00041 -0.00034 -0.00052 -0.00033 -0.00127 -0.00138 -0.00128 -0.00130 -0.00142 -0.00132 -0.00019 -0.00022 -0.00013 -0.00030 -0.00033 -0.00023 -0.00055 -0.00058 -0.00048 -0.00009 -0.00033 -0.00009 -0.00033 0.00000 -0.00023 0.00004 -0.00025 0.00027 -0.00001 0.00011 0.00001 -0.00012 -0.00022 -0.00028 -0.00033 -0.00027 -0.00019 -0.00025 -0.00018 -0.00022 -0.00027 -0.00021 -0.00032 -0.00020 -0.00003 0.00008 0.00002 -0.00011 0.00012 -0.00001 0.00021 0.00022 0.00009 0.00011 -0.00006 -0.00007 0.00007 0.00005 -0.00025 0.00005 0.00039 0.00036 0.00015 0.00011 -0.00006 0.00000 -0.00003 -0.00010 0.00006 -0.00002 0.00000 -0.00012 -0.00001 -0.00007 -0.00002 -0.00004 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00015 -0.00016 -0.00036 -0.00039 -0.00016 0.00005 0.00001 0.00016 -0.00019 0.00011 -0.00043 0.00000 0.00009 0.00008 -0.00002 0.00030 -0.00014 0.00007 0.00007 -0.00032 0.00003 -0.00028 0.00031 0.00022 0.00006 -0.00007 -0.00007 0.00014 -0.00003 -0.00027 0.00030 -0.00035 -0.00011 0.00018 0.00002 0.00027 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00004 -0.00001 0.00239 0.00251 0.00269 -0.00131 -0.00148 -0.00104 -0.00033 -0.00049 -0.00005 -0.00299 -0.00281 -0.00290 -0.00398 -0.00379 -0.00388 -0.00012 0.00008 -0.00030 -0.00017 0.00004 -0.00035 -0.00027 -0.00006 -0.00045 -0.00011 -0.00028 -0.00017 -0.00034 -0.00024 -0.00041 -0.00012 -0.00031 0.00005 -0.00014 0.00014 0.00010 -0.00003 -0.00007 0.00017 -0.00011 -0.00005 0.00013 -0.00015 -0.00009 -0.00024 -0.00052 -0.00046 -0.00007 -0.00005 0.00011 0.00014 0.00004 -0.00001 0.00007 0.00003 0.00008 0.00008 0.00005 0.00005 -0.00006 -0.00006 -0.00002 -0.00001 2.80464 1.87133 2.78185 2.79161 1.94682 2.90781 2.87772 2.09886 2.09259 2.11593 2.67734 2.68141 2.90759 2.11735 2.09521 2.67123 2.07406 2.66877 2.07055 2.08636 2.09195 2.08831 2.67235 2.07093 2.67458 2.07129 2.07090 1.89943 2.00359 1.91921 1.95759 1.82346 1.95207 1.91036 1.96840 1.88342 1.92243 1.91814 1.90616 1.98518 1.89803 1.88432 1.86980 2.10147 2.10239 2.07917 1.93417 1.96509 1.88611 1.90860 1.91112 1.85654 2.10440 2.08647 2.09232 2.10080 2.07656 2.10575 1.92474 1.93757 1.93551 1.88534 1.89845 1.88072 2.09478 2.09347 2.09491 2.09807 2.09280 2.09231 2.08912 2.09667 2.09739 -3.12621 -0.99168 1.14381 3.13276 -1.06963 1.01796 0.90601 2.98681 -1.20879 -3.13256 -0.98864 1.05661 -0.92542 1.21850 -3.01943 -1.09416 3.10325 1.08012 3.06522 0.97945 -1.04369 0.93777 -1.14800 3.11205 2.44034 -0.71996 -1.79352 1.32936 0.31176 -2.84854 3.11494 -0.02800 -0.00819 3.13206 -3.11827 0.03630 0.00485 -3.12377 -1.01350 1.07545 -3.11752 3.09338 -1.10086 0.98936 1.06551 -3.12873 -1.03851 0.00559 3.14049 -3.13465 0.00025 0.00108 -3.14033 3.12947 -0.01194 0.00042 3.13702 -3.13447 0.00213 -0.00374 -3.14034 3.13768 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000015 0.009533 0.002048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.634434e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 3 24 4 6 16 4 5 13 14 15 7 8 9 17 18 10 19 11 20 21 22 23 12 25 12 26 27 1.4843 0.9902 1.4719 1.4771 1.0301 1.5387 1.5229 1.1107 1.1074 1.1198 1.4168 1.419 1.5386 1.1205 1.1087 1.4136 1.0976 1.4123 1.0957 1.1041 1.107 1.1051 1.4141 1.0959 1.4154 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 6 1 1 1 4 4 5 2 2 2 3 3 14 3 3 7 2 2 2 9 9 17 5 5 10 5 5 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 24 6 16 16 4 5 13 5 13 13 3 14 15 14 15 15 7 8 8 9 17 18 17 18 18 10 19 19 11 20 20 21 22 23 22 23 23 12 25 25 12 26 26 11 27 27 108.8376 114.8065 109.9834 112.1841 104.4853 111.8428 109.4547 112.7722 107.9229 110.1407 109.9257 109.2149 113.7376 108.7447 107.9647 107.1144 120.4136 120.454 119.1241 110.8379 112.5894 108.0825 109.3375 109.4864 106.3687 120.5772 119.5501 119.8727 120.3688 118.9937 120.6332 110.2997 111.0206 110.8863 108.0208 108.7576 107.7566 120.0219 119.9453 120.0318 120.2117 119.9084 119.8799 119.6948 120.1326 120.1721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 6 6 6 16 16 16 4 4 4 16 16 16 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 5 5 19 19 5 5 20 20 7 7 25 25 8 8 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 5 13 3 14 15 3 14 15 9 17 18 9 17 18 2 14 15 2 14 15 2 14 15 7 8 7 8 7 8 10 19 10 19 11 20 11 20 21 22 23 21 22 23 21 22 23 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -179.2559 -56.9628 65.3818 179.569 -61.2007 58.384 51.9295 171.1599 -69.2554 -179.3112 -56.4844 60.7053 -52.7946 70.0322 -172.7781 -62.6837 177.7986 61.9037 175.6337 56.116 -59.7789 53.7459 -65.7717 178.3334 139.8278 -41.2345 -102.7511 76.1866 17.8762 -163.1861 178.4798 -1.5868 -0.4719 179.4615 -178.6717 2.0742 0.2795 -178.9745 -58.0786 61.6248 -178.6176 177.2303 -63.0664 56.6912 61.0632 -179.2335 -59.4759 0.3247 179.9396 -179.6085 0.0064 0.0596 -179.9275 179.3013 -0.6858 0.0196 179.7339 -179.595 0.1193 -0.2106 -179.9247 179.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880780 0.000000 1.433934 2.483431 0.000000 2.430083 1.461163 1.541549 0.000000 2.382221 3.806564 1.491526 2.518025 0.000000 4.215337 1.455005 3.778628 2.400160 4.918016 0.000000 3.625972 4.623223 2.500094 3.343431 1.394847 5.645577 0.000000 2.749502 4.621687 2.500293 3.343708 1.394907 5.633635 2.415942 0.000000 5.143986 2.454824 4.937985 3.754484 6.229859 1.514756 6.972055 6.962430 0.000000 4.743947 5.926894 3.781906 4.566912 2.416038 6.863610 1.394779 2.789855 8.250555 0.000000 4.113038 5.925720 3.782025 4.567106 2.415977 6.853812 2.789567 1.394903 8.242463 2.415995 0.000000 4.938651 6.480657 4.281331 5.069245 2.789805 7.393331 2.415794 2.416180 8.816878 1.394767 1.395024 0.000000 2.036826 2.719428 1.097515 2.171177 2.132950 4.079344 2.644342 3.347717 5.060684 4.011500 4.506322 4.769652 0.000000 3.372685 2.106076 2.167869 1.097179 2.751170 2.650931 3.125330 3.744806 4.058735 4.291978 4.762020 4.987596 2.524751 0.000000 2.689358 2.094621 2.164917 1.098128 2.755795 2.627727 3.754460 3.127672 4.038789 4.773522 4.297973 4.997553 3.071429 1.773612 0.000000 2.514731 1.019672 2.667594 2.043767 4.054397 2.041568 5.074296 4.670938 2.657678 6.359090 6.042146 6.768939 2.988889 2.952065 2.402484 0.000000 4.378560 2.105189 4.082020 2.652652 5.052025 1.096572 5.905324 5.516194 2.135549 7.009216 6.684662 7.350935 4.629429 3.006415 2.402581 2.413707 0.000000 4.832505 2.100808 4.088810 2.648988 5.058742 1.096362 5.538029 5.897337 2.132514 6.703451 7.003237 7.356969 4.292273 2.424582 2.981912 2.949578 1.770349 0.000000 3.998398 4.510218 2.718867 3.419706 2.162044 5.506085 1.086826 3.405500 6.741089 2.147090 3.876334 3.395902 2.466558 3.000546 4.084054 5.089023 5.948105 5.274197 0.000000 2.472644 4.519693 2.734801 3.429865 2.171333 5.492592 3.411090 1.086608 6.733554 3.876088 2.137407 3.389826 3.705382 4.080883 3.001521 4.359436 5.244223 5.935565 4.319489 0.000000 5.394645 2.731155 5.102198 4.086326 6.453100 2.166539 7.059588 7.349579 1.095342 8.390792 8.636250 9.098360 4.985858 4.281647 4.616961 3.026833 3.059231 2.491407 6.675243 7.224444 0.000000 4.997890 2.739023 5.102932 4.093475 6.453873 2.167091 7.357674 7.052755 1.095210 8.643303 8.385308 9.099297 5.285823 4.640614 4.269151 2.511788 2.493259 3.057220 7.226228 6.672765 1.774255 0.000000 6.124927 3.400049 5.862062 4.550050 7.065501 2.154880 7.763545 7.751680 1.094820 8.988379 8.978170 9.537292 6.037809 4.718346 4.698501 3.659895 2.462501 2.456507 7.531148 7.517480 1.770755 1.770570 0.000000 0.972929 3.750154 1.962650 3.270449 2.538803 5.134513 3.649629 2.823246 6.008196 4.660346 4.045952 4.821222 2.261780 4.100195 3.582566 3.384384 5.346038 5.712576 4.053960 2.645987 6.166245 5.834600 7.020044 0.000000 5.703985 6.685626 4.652765 5.369611 3.400393 7.569738 2.154249 3.876017 8.939169 1.086163 3.400234 2.153947 4.712310 4.933677 5.661901 7.203986 7.785632 7.286798 2.469879 4.962215 8.999715 9.414609 9.646619 5.593250 0.000000 4.754166 6.683320 4.653022 5.369270 3.400335 7.553052 3.875627 2.154340 8.925175 3.400025 1.086064 2.153981 5.450316 5.648018 4.937086 6.701039 7.259149 7.771032 4.962385 2.455240 9.403101 8.989533 9.628754 4.666985 4.296880 0.000000 5.990538 7.544148 5.367380 6.118732 3.875855 8.409994 3.400053 3.400305 9.853638 2.154084 2.154154 1.086050 5.834863 5.984892 5.995546 7.839847 8.326941 8.332787 4.290908 4.282226 10.148858 10.149806 10.542146 5.830640 2.480812 2.480594 0.000000 2.4302616 0.3799498 0.3619231 -9.90414 -9.90278 -9.90155 -9.90150 -9.90104 -9.89807 -9.87164 -0.94669 -0.82470 -0.78687 -0.70908 -0.68016 -0.67489 -0.63019 -0.56203 -0.55065 -0.54009 -0.52420 -0.47916 -0.45889 -0.42788 -0.41922 -0.40229 -0.39640 -0.39255 -0.37852 -0.37426 -0.35464 -0.33655 -0.32883 -0.31398 -0.31309 -0.30727 -0.30118 -0.29394 -0.27056 -0.23425 -0.22915 -0.21199 -0.15982 -0.03644 -0.03506 0.05253 0.08585 0.09716 0.10165 0.10732 0.11888 0.13060 0.13421 0.13730 0.14635 0.14848 0.16003 0.16600 0.17506 0.18030 0.19152 0.19611 0.19921 0.20909 0.21518 0.22056 0.23621 0.24087 0.26306 0.27233 0.27771 0.28428 0.28534 0.29045 0.30201 0.31538 0.32822 0.33421 0.35123 0.36290 0.36537 0.36765 0.38260 0.38571 0.39982 0.41143 0.41542 0.42795 0.43597 0.44078 0.44363 0.47259 0.50061 0.50333 0.51044 0.54138 0.55762 0.60452 0.60506 0.62618 0.65297 0.66262 0.67332 0.71890 0.73660 0.76116 0.76586 0.79357 0.83505 0.86353 0.89557 0.90984 0.92527 0.94963 0.95970 0.97706 0.98207 1.01025 1.04473 1.06495 1.07334 1.08699 1.09629 1.10169 1.12011 1.16256 1.18037 1.19734 1.22792 1.25411 1.27129 1.33639 1.35407 1.49303 1.57080 1.71338 22.32221 22.51940 22.55411 22.56157 22.60721 22.64172 22.66250 22.67684 22.69732 22.80356 31.53242 41.52176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75682 -13.96438 -9.94677 -9.91171 -9.90608 -9.90414 -9.90278 -9.90155 -9.90150 -9.90104 -9.89807 -9.87164 -0.94669 -0.82470 -0.78687 -0.70908 -0.68016 -0.67489 -0.63019 -0.56203 -0.55065 -0.54009 -0.52420 -0.47916 -0.45889 -0.42788 -0.41922 -0.40229 -0.39640 -0.39255 -0.37852 -0.37426 -0.35464 -0.33655 -0.32883 -0.31398 -0.31309 -0.30727 -0.30118 -0.29394 -0.27056 -0.23425 -0.22915 -0.21199 -0.15982 -0.03644 -0.03506 0.05253 0.08585 0.09716 0.10165 0.10732 0.11888 0.13060 0.13421 0.13730 0.14635 0.14848 0.16003 0.16600 0.17506 0.18030 0.19152 0.19611 0.19921 0.20909 0.21518 0.22056 0.23621 0.24087 0.26306 0.27233 0.27771 0.28428 0.28534 0.29045 0.30201 0.31538 0.32822 0.33421 0.35123 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AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823229 0.000000 1.484281 2.465297 0.000000 2.390228 1.471884 1.538692 0.000000 2.490813 3.831038 1.522854 2.549630 0.000000 4.172141 1.477066 3.822643 2.484441 5.029991 0.000000 3.709501 4.722470 2.551611 3.508811 1.416758 5.883559 0.000000 2.944102 4.616269 2.554007 3.276043 1.418951 5.670558 2.444886 0.000000 5.052860 2.483139 4.941302 3.830787 6.304676 1.538628 7.136146 7.009364 0.000000 4.871110 6.032004 3.853673 4.716833 2.458256 7.110439 1.413596 2.826567 8.437149 0.000000 4.313217 5.948077 3.852820 4.545229 2.456458 6.934791 2.822556 1.412274 8.329560 2.446648 0.000000 5.116954 6.555142 4.364497 5.143590 2.841851 7.572687 2.449165 2.451413 8.970830 1.414145 1.415362 0.000000 2.129509 2.641300 1.110669 2.157079 2.171969 4.046912 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5.411750 3.433567 1.095677 6.694280 3.922144 2.184478 3.447920 3.789832 3.827362 2.691368 4.391370 5.198985 5.806639 4.338598 0.000000 5.274099 2.730300 5.046461 4.123705 6.449607 2.182911 7.118131 7.338658 1.104088 8.466587 8.652218 9.156739 4.823171 4.347810 4.757443 2.972790 3.103839 2.523590 6.752888 7.151997 0.000000 4.865233 2.770347 5.082122 4.149763 6.507226 2.194261 7.473159 7.109573 1.107008 8.789845 8.481696 9.239620 5.169917 4.725427 4.433619 2.528582 2.552846 3.104177 7.343580 6.663508 1.789050 0.000000 6.059750 3.444317 5.905048 4.662657 7.194646 2.191112 8.008936 7.833834 1.105089 9.262402 9.111167 9.761762 5.975500 4.866346 4.928699 3.706292 2.508330 2.522622 7.820801 7.493419 1.795807 1.786858 0.000000 0.990238 3.723390 2.032933 3.268216 2.655509 5.118432 3.710653 3.061932 5.923307 4.773878 4.284750 5.011676 2.425567 4.139781 3.520828 3.258452 5.370861 5.736274 4.033295 2.893908 6.054012 5.686907 6.960350 0.000000 5.817185 6.820125 4.728772 5.568369 3.448997 7.873222 2.178485 3.922440 9.166232 1.095886 3.440976 2.179908 4.743839 5.171964 5.889886 7.272270 8.205421 7.632900 2.507296 5.017988 9.103312 9.586215 9.977589 5.679454 0.000000 4.976334 6.689624 4.729552 5.310086 3.448145 7.591057 3.918629 2.177057 8.991367 3.439938 1.096078 2.179529 5.582610 5.495526 4.800202 6.804646 7.354056 7.755971 5.016161 2.517122 9.410093 9.081648 9.728432 4.941179 4.346998 0.000000 6.180549 7.628910 5.460360 6.202573 3.937726 8.603895 3.442893 3.444538 10.025211 2.180982 2.182502 1.095876 5.938490 6.023998 6.067253 7.946844 8.619160 8.513298 4.348552 4.354968 10.220624 10.309386 10.789109 6.032554 2.512747 2.512197 0.000000 2.4334227 0.3635338 0.3531560 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4846 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.064904218147 -519.157901746317 -0.092997528170 -519.305496054633 -0.147594308316 -519.312001604373 -0.006505549740 -519.315157236391 -0.003155632018 -519.315408456062 -0.000251219671 -519.315421990592 -0.000013534530 -519.315423630576 -0.000001639984 -519.315479647708 -0.000056017132 -519.315479789539 -0.000000141831 -519.315479781646 0.000000007893 -519.315479811463 -0.000000029818 -519.315479813263 -0.000000001799 -519.315479813350 -0.000000000087 -519.315479813370 -0.000000000020 -519.315479813 15 5.174140679312e+02 -2.563762285430e+03 8.498714156489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71029491e-01 -9.62890791e-02 8.55128572e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024041651 0.021598533 0.012182912 -0.002761843 -0.008273309 -0.011946520 0.005787056 -0.013138503 -0.002299634 -0.003309797 0.012071069 -0.009076414 0.004375084 -0.005181246 -0.001928744 0.008145847 -0.001908196 -0.001827046 -0.001594724 -0.008235724 -0.004386906 -0.002727557 0.010123433 0.010227933 0.007298464 -0.000861540 -0.001568441 -0.004843055 -0.010219517 -0.003676126 -0.004852231 0.005278129 0.005753528 -0.013322261 -0.002092956 0.004267939 0.003579917 -0.012012937 -0.005271455 -0.001698897 -0.004854288 -0.001348126 -0.009926466 0.002924886 0.012768366 -0.000033684 0.009213590 -0.005551858 -0.001017779 0.001387954 0.016369458 -0.004148675 -0.006545455 0.000262183 0.004591874 -0.003266092 -0.004729639 0.006267309 0.003550370 -0.001499669 -0.000124705 -0.001593018 -0.005565938 0.002076090 0.007201756 -0.000814082 0.005450991 -0.001842763 0.004626145 -0.008128726 0.008974061 -0.008673063 -0.003396507 -0.005373334 -0.002229117 -0.003132800 0.004324281 0.004182729 -0.006594578 -0.001249182 0.001751587 0.024041651 0.007299880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.327419462773 -519.327439036354 -0.000019573581 -519.327438531902 0.000000504451 -519.327439297911 -0.000000766008 -519.327439302160 -0.000000004249 -519.327439307419 -0.000000005260 -519.327439307624 -0.000000000205 -519.327439307631 -0.000000000007 -519.327439307633 -0.000000000002 -519.327439308 9 5.166187934221e+02 -2.543490948476e+03 8.402669273651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761233 -13.965107 -9.952779 -9.914858 -9.913538 -9.909723 -9.909625 -9.908968 -9.908872 -9.908612 -9.905633 -9.876714 -0.927633 -0.809849 -0.778661 -0.704645 -0.676286 -0.669656 -0.626366 -0.558475 -0.548189 -0.535005 -0.520102 -0.472325 -0.453158 -0.423598 -0.411984 -0.399015 -0.393888 -0.385689 -0.375223 -0.370938 -0.346389 -0.331052 -0.325185 -0.316923 -0.310245 -0.305509 -0.300836 -0.292735 -0.274445 -0.234507 -0.228726 -0.215077 -0.157347 -0.043679 -0.040543 0.047779 0.086556 0.090494 0.099646 0.104406 0.112975 0.127060 0.128373 0.132830 0.136024 0.141543 0.151139 0.162915 0.170855 0.174381 0.184750 0.189568 0.193061 0.201120 0.209079 0.212773 0.229330 0.236431 0.251328 0.267526 0.271433 0.281542 0.284782 0.289148 0.302005 0.311736 0.321976 0.333197 0.346422 0.351787 0.355585 0.363728 0.371686 0.377822 0.393472 0.400793 0.406877 0.426427 0.428412 0.434142 0.440125 0.465700 0.481651 0.490733 0.494942 0.536128 0.551511 0.599500 0.601226 0.619115 0.624827 0.653686 0.680446 0.713453 0.726554 0.752175 0.771862 0.787048 0.841341 0.862429 0.885914 0.905625 0.912040 0.938070 0.953853 0.972426 0.986668 1.006815 1.038866 1.053229 1.058261 1.074911 1.087534 1.098930 1.111627 1.150450 1.167055 1.179585 1.218336 1.257357 1.270097 1.324276 1.343523 1.484189 1.547629 1.671673 22.316404 22.508797 22.544127 22.553531 22.599005 22.632197 22.653400 22.655378 22.684130 22.775291 31.524534 41.502353 29.118672 22.048910 15.958916 15.954632 15.957654 15.959932 15.955915 15.955210 15.955914 15.956135 15.954711 15.957175 2.503273 1.776651 1.508176 1.600752 1.606302 1.496082 1.619388 1.519663 1.450508 1.334396 1.542009 1.230436 1.187334 1.315865 1.273359 1.253130 1.429931 1.173620 1.195723 1.193512 1.258522 1.186395 1.159224 1.437464 1.480638 1.214826 1.407517 1.097752 1.917646 1.682941 1.146925 1.748651 1.627009 1.472169 1.374948 1.511834 1.457156 1.364102 1.137049 1.076809 1.456738 1.314173 1.121209 1.363133 1.298531 1.309140 1.384039 1.142503 1.313174 1.183504 1.091654 1.115802 1.184918 1.261343 1.426725 1.415021 1.243585 1.384850 1.306139 1.484899 1.336884 1.261013 1.412013 1.386689 1.138163 1.351649 1.818908 1.346479 1.790940 1.760034 2.023074 1.910912 1.629218 1.596819 1.783232 1.932488 1.984013 1.975700 1.792096 1.865954 2.237908 2.214037 2.547682 1.927276 1.796957 2.108962 2.306525 2.038483 2.258826 2.298775 3.042858 1.995726 2.066229 2.409500 2.540008 2.363404 2.540019 2.589671 2.629997 2.727397 3.108792 2.944129 2.996457 3.013718 2.956849 3.042524 2.829881 2.823310 3.023747 2.912590 2.587082 2.819352 2.605247 2.655162 2.706786 2.648505 2.581591 2.623087 2.709291 2.632931 2.726553 2.747699 2.874611 2.982045 3.612795 4.791222 57.408682 57.409704 57.407729 57.405814 57.407813 57.384629 57.385429 57.388303 57.396853 57.382177 80.073294 105.850271 5.166187934221D+02 PT929.900S 2017-06-20T17:39:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.457335 -0.249910 -0.229622 -0.407423 0.410680 -0.339515 -0.447123 -0.412828 -0.695137 -0.229429 -0.226201 -0.246909 0.218851 0.229130 0.208757 0.263134 0.181316 0.208826 0.244625 0.280799 0.232558 0.206065 0.209299 0.351587 0.231051 0.231369 0.233384 0.00000 -9.90972 -9.90963 -9.90897 -9.90887 -9.90861 -9.90563 -9.87671 -0.92763 -0.80985 -0.77866 -0.70464 -0.67629 -0.66966 -0.62637 -0.55847 -0.54819 -0.53500 -0.52010 -0.47232 -0.45316 -0.42360 -0.41198 -0.39902 -0.39389 -0.38569 -0.37522 -0.37094 -0.34639 -0.33105 -0.32519 -0.31692 -0.31025 -0.30551 -0.30084 -0.29274 -0.27444 -0.23451 -0.22873 -0.21508 -0.15735 -0.04368 -0.04054 0.04778 0.08656 0.09049 0.09965 0.10441 0.11297 0.12706 0.12837 0.13283 0.13602 0.14154 0.15114 0.16291 0.17086 0.17438 0.18475 0.18957 0.19306 0.20112 0.20908 0.21277 0.22933 0.23643 0.25133 0.26753 0.27143 0.28154 0.28478 0.28915 0.30200 0.31174 0.32198 0.33320 0.34642 0.35179 0.35559 0.36373 0.37169 0.37782 0.39347 0.40079 0.40688 0.42643 0.42841 0.43414 0.44013 0.46570 0.48165 0.49073 0.49494 0.53613 0.55151 0.59950 0.60123 0.61911 0.62483 0.65369 0.68045 0.71345 0.72655 0.75217 0.77186 0.78705 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 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1.17443 0.81417 0.75569 0.53403 0.92021 0.85243 0.82789 0.15212 0.07823 0.13152 0.51390 0.26651 0.51397 0.26679 0.51028 0.28549 0.49975 0.22760 0.51334 0.30830 0.51640 0.27887 0.51551 0.24787 0.51316 0.22124 0.50904 0.26124 0.51052 0.28414 0.51012 0.28118 0.48785 0.16620 0.51605 0.25734 0.51602 0.25799 0.51584 0.25526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.469833 -0.282954 -0.249891 -0.370644 0.428685 -0.323024 -0.443371 -0.387332 -0.688043 -0.219297 -0.225809 -0.240723 0.219584 0.219236 0.204231 0.272652 0.178364 0.204735 0.236611 0.265599 0.229716 0.205344 0.208700 0.345950 0.226613 0.225995 0.228906 0.00000 -5.05633602e-01 -2.67260154e-02 -1.29118646e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2852 -0.0679 -0.0328 1.2874 -68.9071 -71.0035 -70.9837 0.6520 1.8689 0.8410 1.3910 -0.7054 -0.6855 0.6520 1.8689 0.8410 -51.2011 6.0496 -11.2394 -17.4665 -4.5207 19.3309 -13.6639 8.6483 -8.6227 -10.5062 -3527.6309 -388.8077 -314.9942 45.7247 -41.3418 -10.2000 -15.0430 -26.8194 -11.8608 -666.8404 -677.6566 -97.4610 13.6371 1.8513 -11.3725 0 -519.3274393 4.381E-9 2.773E-5 1.0341582,-0.5244737,-0.5096845,0.4847279,1.3894549,0.6252453 C01 [X(C10H15N1O1)] -0.5056336 -0.026726 -0.0129119 @ 0.000061407 -0.000004745 0.000017431 0.000016534 -0.000011539 -0.000077932 -0.000103488 -0.000025785 -0.000021201 -0.000005414 -0.000015803 0.000072956 0.000034318 0.000063653 -0.000000176 0.000047415 0.000006099 0.000072618 -0.000027282 -0.000044784 -0.000003245 -0.000052797 0.000001112 0.000033806 0.000036814 -0.000029463 -0.000025388 0.000028639 0.000012970 -0.000003514 0.000003966 -0.000023382 -0.000022820 0.000019131 0.000020215 0.000006328 0.000028378 0.000010036 0.000010287 -0.000012944 -0.000001622 -0.000017183 -0.000001355 -0.000005611 -0.000022074 -0.000008594 0.000034127 0.000013940 -0.000000994 -0.000008876 -0.000030054 -0.000025674 0.000002171 0.000004056 0.000003108 0.000016364 -0.000000784 0.000029887 -0.000006071 -0.000022069 -0.000029090 0.000005848 0.000009481 -0.000008007 0.000000805 0.000001461 -0.000002465 0.000012224 -0.000001937 -0.000028827 -0.000010070 0.000001765 -0.000006357 0.000005335 0.000003332 0.000000587 -0.000001443 0.000000236 0.000003102 -0.000001763 0.000000681 150.11309999999997 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000095618 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8954.inp" -scrdir="/scratch/" chk=000095618-Freq.chk nprocshared=8 mem=31GB #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 000095618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000037 0.009655 0.004090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.980727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.2777693856 150 348 150 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823229 0.000000 1.484281 2.465298 0.000000 2.390228 1.471884 1.538692 0.000000 2.490813 3.831038 1.522853 2.549629 0.000000 4.172141 1.477066 3.822644 2.484441 5.029991 0.000000 3.709501 4.722471 2.551611 3.508811 1.416758 5.883559 0.000000 2.944101 4.616270 2.554007 3.276043 1.418952 5.670559 2.444886 0.000000 5.052860 2.483139 4.941302 3.830787 6.304676 1.538629 7.136146 7.009365 0.000000 4.871110 6.032004 3.853673 4.716833 2.458256 7.110439 1.413596 2.826567 8.437150 0.000000 4.313216 5.948077 3.852820 4.545229 2.456458 6.934791 2.822556 1.412273 8.329560 2.446649 0.000000 5.116954 6.555143 4.364497 5.143590 2.841851 7.572687 2.449165 2.451413 8.970831 1.414146 1.415362 0.000000 2.129509 2.641300 1.110669 2.157079 2.171969 4.046912 2.651906 3.451566 4.964838 4.057812 4.618197 4.863124 0.000000 3.363111 2.113183 2.165393 1.107364 2.756752 2.751804 3.325566 3.605347 4.163240 4.450657 4.663364 5.018417 2.511590 0.000000 2.616200 2.178812 2.164316 1.119758 2.778276 2.805528 3.935722 2.989674 4.223904 4.939219 4.223007 5.059348 3.075075 1.791624 0.000000 2.394039 1.030135 2.610999 2.064938 4.068868 2.095698 5.107693 4.731740 2.672669 6.425272 6.128784 6.860675 2.836454 2.969896 2.541485 0.000000 4.384547 2.169973 4.194678 2.775728 5.247819 1.120514 6.244430 5.615515 2.182821 7.363934 6.838336 7.626133 4.671551 3.131130 2.629692 2.565122 0.000000 4.814686 2.104199 4.137114 2.732280 5.168018 1.108739 5.808000 5.898129 2.175965 6.971606 7.047129 7.524356 4.265935 2.532205 3.147777 2.983351 1.784683 0.000000 4.021593 4.641551 2.752603 3.659503 2.178438 5.807088 1.097553 3.439537 6.934949 2.179081 3.920094 3.442773 2.403393 3.352363 4.348415 5.093642 6.350027 5.647452 0.000000 2.654929 4.439260 2.745168 3.246417 2.172812 5.411750 3.433567 1.095677 6.694280 3.922145 2.184478 3.447921 3.789833 3.827363 2.691368 4.391371 5.198984 5.806640 4.338598 0.000000 5.274099 2.730300 5.046461 4.123705 6.449607 2.182912 7.118131 7.338658 1.104088 8.466587 8.652217 9.156739 4.823171 4.347810 4.757443 2.972790 3.103839 2.523590 6.752887 7.151998 0.000000 4.865233 2.770347 5.082123 4.149764 6.507226 2.194262 7.473159 7.109574 1.107007 8.789845 8.481697 9.239621 5.169916 4.725427 4.433620 2.528582 2.552846 3.104177 7.343580 6.663508 1.789050 0.000000 6.059750 3.444317 5.905049 4.662657 7.194646 2.191113 8.008936 7.833835 1.105089 9.262403 9.111167 9.761762 5.975500 4.866346 4.928699 3.706293 2.508331 2.522622 7.820801 7.493420 1.795808 1.786858 0.000000 0.990239 3.723391 2.032934 3.268216 2.655510 5.118433 3.710653 3.061932 5.923307 4.773879 4.284750 5.011677 2.425567 4.139782 3.520828 3.258452 5.370861 5.736274 4.033295 2.893908 6.054013 5.686908 6.960350 0.000000 5.817185 6.820125 4.728772 5.568369 3.448997 7.873222 2.178485 3.922440 9.166233 1.095885 3.440977 2.179908 4.743840 5.171965 5.889886 7.272271 8.205421 7.632900 2.507296 5.017989 9.103312 9.586215 9.977589 5.679455 0.000000 4.976334 6.689625 4.729552 5.310086 3.448146 7.591057 3.918629 2.177057 8.991367 3.439938 1.096078 2.179529 5.582610 5.495527 4.800202 6.804646 7.354056 7.755972 5.016161 2.517122 9.410094 9.081648 9.728433 4.941180 4.346998 0.000000 6.180548 7.628911 5.460360 6.202573 3.937726 8.603895 3.442893 3.444538 10.025211 2.180983 2.182503 1.095876 5.938491 6.023999 6.067253 7.946844 8.619160 8.513299 4.348552 4.354969 10.220624 10.309387 10.789109 6.032555 2.512747 2.512197 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:9,6,12,10,11,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s2;s5;s5;s6;s7;s8;s10s11;s3;s4;s4;s2;s6;s6;s7;s8;s9;s9;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4334228 0.3635337 0.3531560 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4846 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.096345649858 -519.181769703050 -0.085424053193 -519.314396627934 -0.132626924883 -519.323248357648 -0.008851729714 -519.326947186401 -0.003698828753 -519.327337733209 -0.000390546809 -519.327353584559 -0.000015851350 -519.327355934780 -0.000002350221 -519.327470703984 -0.000114769203 -519.327470797421 -0.000000093437 -519.327470800762 -0.000000003341 -519.327470825835 -0.000000025073 -519.327470828571 -0.000000002736 -519.327470828638 -0.000000000067 -519.327470828666 -0.000000000028 -519.327470829 15 5.166186111073e+02 -2.543490655580e+03 8.402668042580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943331. IVT= 88456 IEndB= 88456 NGot= 4160749568 MDV= 4096527638 LenX= 4096527638 LenY= 4096504697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.15D+02 6.93D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.31D+01 1.77D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.80D-01 5.20D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.91D-05 6.59D-04. 42 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 7.95D-09 9.21D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 4.42D-13 5.62D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.44D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.992 -7.370 103.222 -9.898 -12.453 89.812 237.890 -21.061 197.537 -27.320 -38.883 157.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.100S 2017-06-20T17:40:45.000+02:00 -18.76123 -13.96510 -9.95278 -9.91486 -9.91354 -9.90972 -9.90963 -9.90897 -9.90888 -9.90862 -9.90564 -9.87672 -0.92763 -0.80985 -0.77867 -0.70465 -0.67628 -0.66966 -0.62637 -0.55847 -0.54819 -0.53500 -0.52011 -0.47234 -0.45316 -0.42360 -0.41198 -0.39902 -0.39389 -0.38569 -0.37522 -0.37094 -0.34639 -0.33105 -0.32519 -0.31692 -0.31025 -0.30551 -0.30084 -0.29274 -0.27445 -0.23451 -0.22873 -0.21508 -0.15734 -0.04368 -0.04054 0.04777 0.08655 0.09049 0.09963 0.10440 0.11297 0.12706 0.12837 0.13283 0.13603 0.14154 0.15114 0.16291 0.17085 0.17438 0.18475 0.18956 0.19306 0.20112 0.20908 0.21277 0.22933 0.23643 0.25132 0.26751 0.27143 0.28153 0.28475 0.28914 0.30202 0.31173 0.32197 0.33318 0.34641 0.35179 0.35558 0.36371 0.37170 0.37781 0.39340 0.40078 0.40687 0.42640 0.42843 0.43414 0.44012 0.46570 0.48165 0.49072 0.49495 0.53612 0.55151 0.59950 0.60122 0.61913 0.62484 0.65367 0.68045 0.71345 0.72655 0.75219 0.77186 0.78706 0.84134 0.86242 0.88591 0.90562 0.91204 0.93806 0.95385 0.97243 0.98666 1.00682 1.03888 1.05323 1.05827 1.07491 1.08753 1.09893 1.11160 1.15045 1.16705 1.17958 1.21833 1.25735 1.27010 1.32428 1.34352 1.48418 1.54763 1.67167 22.31640 22.50880 22.54413 22.55352 22.59900 22.63220 22.65340 22.65537 22.68412 22.77528 31.52454 41.50235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.469816 -0.282957 -0.249987 -0.370603 0.428693 -0.323004 -0.443390 -0.387331 -0.688106 -0.219262 -0.225821 -0.240757 0.219616 0.219235 0.204221 0.272647 0.178371 0.204729 0.236639 0.265589 0.229737 0.205362 0.208716 0.345957 0.226591 0.226004 0.228926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.123859 -0.010310 -0.030371 0.052853 0.428693 0.060096 -0.206751 -0.121741 -0.044290 0.007328 0.000183 -0.011831 0.00000 5.05933182e-01 -2.37800186e-02 4.25230772e-03 1.57992385e+02 -7.36957033e+00 1.03222125e+02 -9.89839217e+00 -1.24534346e+01 8.98124098e+01 -7.6809 -3.2205 -0.0005 -0.0002 0.0003 10.6067 33.1082 58.7969 63.0111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0612 58.7709 62.9846 103.6128 142.2087 147.2082 219.1478 250.0302 253.4892 300.0068 326.7984 353.9369 404.1688 427.7268 509.5219 543.1724 615.6012 620.7968 705.3491 718.7598 770.9470 803.8874 809.8728 855.5725 879.1922 914.1524 922.3775 977.6933 989.2186 995.7714 1013.2506 1018.2581 1026.1075 1049.2140 1082.5409 1114.3793 1145.0846 1160.8361 1171.9679 1183.1154 1200.3289 1209.4627 1248.8226 1271.3328 1281.3774 1309.7341 1335.7345 1346.0044 1384.8838 1386.4695 1392.4088 1439.9284 1448.9330 1464.6511 1472.0921 1481.1379 1482.6501 1499.4537 1593.2297 1612.7582 2848.1426 2862.7215 2970.1083 2979.1904 2989.9615 3015.3426 3071.5813 3091.4733 3115.0957 3125.1160 3137.7910 3149.5628 3163.4583 3439.3226 3569.5731 3.8806 2.8467 3.6669 1.8722 2.8219 3.7397 3.8535 3.7338 1.1923 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