Gaussian 09 GINC-KIMIK2033 CBGUSER 000222659 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31604.inp" -scrdir="/scratch/" chk=000222659.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222659 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 14 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 14.0030740 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 2 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 7 24 3 5 6 13 4 14 15 16 17 18 19 20 21 22 23 8 9 10 25 11 26 12 27 12 28 29 1.483 1.3941 1.01 1.5449 1.5328 1.5328 1.1219 1.5342 1.1083 1.1083 1.1151 1.1151 1.0955 1.0958 1.0953 1.0953 1.0958 1.0955 1.4151 1.4208 1.3939 1.0831 1.3904 1.0841 1.3978 1.0902 1.4005 1.0901 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 6 2 2 2 4 4 14 1 1 1 3 3 16 2 2 2 18 18 19 2 2 2 21 21 22 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 24 24 5 6 13 6 13 13 4 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 9 9 10 25 25 11 26 26 12 27 27 12 28 28 11 29 29 122.8441 117.704 119.4517 111.7936 111.7947 106.5821 110.8859 107.7613 107.7606 113.2099 108.8386 108.8393 109.8455 109.8447 106.0014 110.253 109.4453 109.4284 110.2833 110.2859 107.0846 112.0273 111.1139 111.5545 107.0536 107.3845 107.4559 111.555 111.1134 112.0263 107.455 107.3836 107.0564 122.1743 118.1835 119.6423 119.3757 120.9001 119.7243 119.5064 120.3811 120.1125 121.1421 119.2618 119.5962 120.9704 119.4661 119.5635 119.3632 120.3813 120.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 24 24 24 4 4 24 24 5 5 5 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 16 17 3 16 17 8 9 8 9 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 16 17 1 16 17 1 16 17 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 11 29 11 29 10 29 10 29 -179.8653 -58.3903 58.6675 -0.0127 121.4622 -121.4799 -0.099 179.9202 -179.9491 0.0701 -62.4959 175.0526 59.9552 62.4911 -59.9604 -175.0578 179.9975 57.5459 -57.5514 67.1503 -173.1567 -53.2712 -58.3393 61.3537 -178.7608 -176.0536 -56.3606 63.5249 53.2379 173.1223 -67.1821 178.7269 -61.3887 58.3069 -63.5584 56.326 176.0216 -179.9757 59.0488 -59.0196 -58.0861 -179.0616 62.87 58.1343 -62.8412 179.0904 -179.9786 0.0158 0.0018 179.9963 179.9785 -0.0181 -0.0028 -179.9993 -0.0009 179.999 -179.9955 0.0044 0.0028 -179.9983 179.9994 -0.0017 0.0009 -179.9997 -179.999 0.0004 -0.0018 179.9987 179.9992 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5249 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00326 0.00330 0.00372 0.00579 0.01061 0.01773 0.01833 0.01898 0.02002 0.02033 0.02098 0.02103 0.02128 0.02145 0.02159 0.03406 0.03709 0.04284 0.04707 0.04816 0.04981 0.05339 0.05413 0.05432 0.05521 0.05530 0.07910 0.08990 0.12454 0.12563 0.14986 0.15911 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16035 0.16094 0.17475 0.17815 0.21034 0.21923 0.22002 0.22127 0.23087 0.23432 0.24604 0.26451 0.29167 0.29213 0.31149 0.31537 0.31976 0.32141 0.32798 0.32863 0.33032 0.34023 0.34154 0.34188 0.34205 0.34279 0.34730 0.34800 0.35200 0.35447 0.35549 0.35688 0.40211 0.40936 0.43907 0.44910 0.45756 0.45914 0.46563 0.50866 RFO step: Lambda=-1.14958258D-07. 1 2 3 0.00249285 0.00000324 0.00000000 0.00000182 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.76897 2.63584 1.92645 2.93906 2.92628 2.92618 2.09876 2.91610 2.09770 2.09783 2.09900 2.09930 2.08998 2.08963 2.09054 2.09046 2.08959 2.09019 2.69791 2.70081 2.66751 2.06833 2.65904 2.07515 2.67085 2.07241 2.67821 2.07215 2.06892 2.16882 2.05373 2.06064 1.96311 1.96288 1.84787 1.93870 1.87186 1.87232 2.01094 1.89613 1.89644 1.89359 1.89383 1.86792 1.91992 1.92028 1.92053 1.91766 1.91827 1.86653 1.94742 1.93119 1.94336 1.87357 1.88254 1.88286 1.94305 1.93118 1.94767 1.88294 1.88251 1.87359 2.12429 2.09327 2.06562 2.09864 2.09741 2.08714 2.10607 2.08340 2.09371 2.11518 2.07673 2.09127 2.10910 2.08083 2.09325 2.07175 2.10667 2.10477 -3.14035 -1.02536 1.02693 0.00213 2.11713 -2.11377 0.00019 -3.14142 3.14089 -0.00072 -1.09568 3.05939 1.03298 1.10901 -1.01911 -3.04552 -3.13471 1.02036 -1.00605 1.19055 -3.00779 -0.91392 -1.02710 1.05775 -3.13156 -3.06796 -0.98312 1.11076 0.91218 3.00594 -1.19222 3.12995 -1.05947 1.02556 -1.11265 0.98111 3.06614 -3.13389 1.03273 -1.01664 -1.00441 -3.12097 1.11284 1.01923 -1.09733 3.13649 -3.14138 0.00033 0.00023 -3.14124 3.14145 -0.00013 -0.00016 3.14144 -0.00014 3.14151 3.14133 -0.00020 0.00000 3.14155 3.14158 -0.00005 -0.00003 -3.14150 3.14151 0.00004 0.00010 3.14157 -3.14146 0.00001 0.00001 0.00005 0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00004 0.00001 0.00010 0.00000 0.00008 0.00002 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 -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 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00008 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00009 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 -0.00005 0.00001 -0.00010 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00007 0.00004 -0.00006 0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00016 0.00011 -0.00001 0.00006 -0.00011 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00014 -0.00015 -0.00009 -0.00020 -0.00022 -0.00015 -0.00003 -0.00007 0.00003 0.00000 0.00080 0.00066 0.00066 0.00083 0.00068 0.00069 0.00080 0.00065 0.00066 -0.00033 -0.00029 -0.00030 -0.00036 -0.00032 -0.00033 -0.00040 -0.00036 -0.00037 -0.00012 -0.00013 -0.00013 -0.00015 -0.00016 -0.00016 -0.00007 -0.00007 -0.00008 -0.00078 -0.00077 -0.00083 -0.00068 -0.00067 -0.00073 -0.00055 -0.00055 -0.00061 0.00000 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00018 0.00017 0.00000 -0.00028 0.00014 0.00014 0.00012 0.00021 0.00004 -0.00005 0.00004 0.00005 -0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 0.00016 0.00005 0.00008 -0.00001 0.00032 -0.00005 0.00018 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00011 0.00008 0.00014 -0.00012 0.00007 -0.00005 -0.00013 0.00030 0.00021 0.00002 -0.00029 -0.00010 0.00010 0.00004 0.00026 -0.00030 -0.00002 -0.00009 0.00000 -0.00008 0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00008 0.00006 -0.00001 0.00002 -0.00001 -0.00008 0.00009 -0.00001 0.00002 -0.00022 0.00020 -0.00005 0.00016 -0.00010 0.00004 0.00006 -0.00010 0.00008 -0.00007 -0.00001 -0.00007 0.00000 0.00007 0.00112 0.00084 0.00091 0.00154 0.00127 0.00133 0.00006 0.00012 -0.00036 -0.00031 0.00233 0.00217 0.00202 0.00214 0.00198 0.00183 0.00221 0.00205 0.00190 0.00032 0.00031 0.00027 0.00039 0.00039 0.00035 0.00048 0.00047 0.00043 -0.00007 -0.00012 -0.00015 -0.00025 -0.00030 -0.00033 -0.00025 -0.00030 -0.00034 0.00029 0.00036 0.00066 0.00060 0.00067 0.00097 0.00033 0.00040 0.00070 -0.00004 -0.00013 -0.00010 -0.00018 0.00007 0.00002 0.00012 0.00007 0.00002 0.00000 0.00010 0.00008 -0.00006 -0.00002 -0.00001 0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00002 0.00003 -0.00006 0.00000 -0.00013 0.00009 0.00001 -0.00029 0.00010 0.00009 0.00007 0.00012 0.00006 -0.00004 0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00012 0.00001 0.00003 0.00001 0.00021 -0.00002 0.00014 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00018 0.00012 0.00008 -0.00009 0.00014 -0.00006 -0.00014 0.00031 0.00005 0.00013 -0.00030 -0.00004 -0.00001 0.00009 0.00026 -0.00027 0.00000 -0.00006 0.00000 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00002 -0.00010 0.00006 0.00000 0.00003 -0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00015 0.00014 -0.00006 0.00014 -0.00008 0.00001 0.00005 -0.00005 0.00005 -0.00007 0.00002 -0.00003 -0.00002 0.00005 0.00098 0.00069 0.00082 0.00134 0.00105 0.00118 0.00003 0.00005 -0.00033 -0.00031 0.00313 0.00283 0.00268 0.00297 0.00266 0.00252 0.00301 0.00271 0.00256 -0.00001 0.00002 -0.00003 0.00003 0.00007 0.00002 0.00007 0.00011 0.00006 -0.00019 -0.00024 -0.00028 -0.00040 -0.00045 -0.00049 -0.00032 -0.00038 -0.00042 -0.00049 -0.00041 -0.00017 -0.00008 -0.00001 0.00024 -0.00022 -0.00014 0.00010 -0.00004 -0.00012 -0.00006 -0.00014 0.00006 0.00003 0.00008 0.00005 0.00000 -0.00001 0.00008 0.00007 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00004 0.00000 2.76884 2.63593 1.92647 2.93877 2.92638 2.92628 2.09882 2.91622 2.09776 2.09779 2.09905 2.09932 2.09002 2.08961 2.09052 2.09046 2.08957 2.09017 2.69803 2.70083 2.66754 2.06834 2.65925 2.07513 2.67100 2.07243 2.67820 2.07218 2.06894 2.16881 2.05376 2.06062 1.96293 1.96300 1.84796 1.93861 1.87199 1.87226 2.01080 1.89644 1.89648 1.89372 1.89353 1.86788 1.91991 1.92037 1.92079 1.91739 1.91827 1.86646 1.94743 1.93112 1.94336 1.87364 1.88254 1.88286 1.94307 1.93108 1.94774 1.88294 1.88254 1.87358 2.12422 2.09332 2.06564 2.09865 2.09726 2.08728 2.10601 2.08354 2.09363 2.11519 2.07678 2.09122 2.10916 2.08076 2.09327 2.07172 2.10665 2.10482 -3.13937 -1.02467 1.02775 0.00347 2.11818 -2.11259 0.00022 -3.14137 3.14056 -0.00103 -1.09255 3.06222 1.03566 1.11198 -1.01644 -3.04300 -3.13170 1.02307 -1.00350 1.19053 -3.00777 -0.91394 -1.02707 1.05782 -3.13154 -3.06789 -0.98301 1.11082 0.91199 3.00570 -1.19250 3.12955 -1.05993 1.02506 -1.11297 0.98074 3.06572 -3.13438 1.03232 -1.01680 -1.00449 -3.12098 1.11308 1.01901 -1.09747 3.13659 -3.14143 0.00021 0.00017 -3.14138 3.14151 -0.00010 -0.00008 3.14149 -0.00014 3.14150 3.14142 -0.00013 -0.00005 3.14153 3.14157 -0.00003 0.00001 -3.14150 3.14156 0.00005 0.00008 3.14159 -3.14150 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.009230 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382197e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 7 24 3 5 6 13 4 14 15 16 17 18 19 20 21 22 23 8 9 10 25 11 26 12 27 12 28 29 1.4653 1.3948 1.0194 1.5553 1.5485 1.5485 1.1106 1.5431 1.1101 1.1101 1.1107 1.1109 1.106 1.1058 1.1063 1.1062 1.1058 1.1061 1.4277 1.4292 1.4116 1.0945 1.4071 1.0981 1.4134 1.0967 1.4172 1.0965 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 7 3 3 3 5 5 6 2 2 2 4 4 14 1 1 1 3 3 16 2 2 2 18 18 19 2 2 2 21 21 22 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 24 24 5 6 13 6 13 13 4 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 8 9 9 10 25 25 11 26 26 12 27 27 12 28 28 11 29 29 124.2644 117.6698 118.0658 112.478 112.4647 105.8754 111.0794 107.2496 107.2761 115.2183 108.6402 108.6577 108.495 108.5084 107.0239 110.0035 110.0241 110.0381 109.8741 109.9089 106.9441 111.5792 110.6491 111.3462 107.3478 107.8613 107.88 111.3286 110.6487 111.5934 107.8844 107.8599 107.349 121.7131 119.9358 118.3512 120.2433 120.1726 119.5842 120.6692 119.3702 119.9606 121.1911 118.9878 119.8212 120.8426 119.2228 119.9346 118.7027 120.7031 120.5942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 24 24 24 4 4 24 24 5 5 5 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 16 17 3 16 17 8 9 8 9 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 16 17 1 16 17 1 16 17 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 11 29 11 29 10 29 10 -179.9289 -58.7488 58.8386 0.1223 121.3024 -121.1102 0.0112 -179.9899 179.9598 -0.0413 -62.7776 175.2903 59.1854 63.5416 -58.3905 -174.4954 -179.6056 58.4624 -57.6425 68.2135 -172.3336 -52.3635 -58.8483 60.6046 -179.4253 -175.7813 -56.3284 63.6417 52.2638 172.2277 -68.309 179.3329 -60.7033 58.7601 -63.7503 56.2135 175.6769 -179.5588 59.1713 -58.2489 -57.5486 -178.8185 63.7613 58.3978 -62.8721 179.7077 -179.9879 0.019 0.0131 -179.98 179.9919 -0.0075 -0.0091 179.9915 -0.008 179.9952 179.9851 -0.0116 -0.0003 179.9977 179.9992 -0.0029 -0.0015 -179.9945 179.9953 0.0023 0.0056 179.9986 -179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.867677 0.000000 2.475511 1.544879 0.000000 1.482989 2.570702 1.534183 0.000000 4.437225 1.532796 2.548414 3.090451 0.000000 4.436882 1.532795 2.548429 3.090425 2.524704 0.000000 1.394100 5.083254 3.806438 2.526924 5.477656 5.478572 0.000000 2.459072 5.439530 4.458432 2.952337 5.605517 5.607005 1.415101 0.000000 2.415171 6.281075 4.873429 3.804591 6.742792 6.743879 1.420769 2.451499 0.000000 3.715739 6.824047 5.845503 4.345696 6.924826 6.926810 2.424967 1.393860 2.801597 0.000000 3.686214 7.500483 6.161391 4.954406 7.858938 7.860552 2.428557 2.805549 1.390449 2.415638 0.000000 4.204654 7.747246 6.583293 5.185610 7.951049 7.953059 2.811149 2.431448 2.428812 1.397809 1.400550 0.000000 4.627144 1.121949 2.152844 3.503733 2.158111 2.158100 5.936740 6.440128 7.025245 7.832876 8.311501 8.677761 0.000000 2.713626 2.172719 1.108297 2.176353 3.494340 2.782306 4.051953 4.864764 4.945837 6.210144 6.270955 6.822098 2.446928 0.000000 2.713992 2.172724 1.108289 2.176337 2.782252 3.494354 4.051045 4.863505 4.944770 6.208535 6.269502 6.820407 2.446973 1.770260 0.000000 2.131596 2.825094 2.187060 1.115085 2.742954 3.471720 2.828455 2.911577 4.155141 4.242778 5.162251 5.211439 3.827505 3.104409 2.541932 0.000000 2.131385 2.824908 2.187099 1.115092 3.471418 2.742725 2.829986 2.913737 4.156712 4.245202 5.164281 5.213823 3.827375 2.542182 3.104427 1.793723 0.000000 4.211122 2.192939 2.879915 2.839695 1.095455 2.784963 5.027165 4.909051 6.366766 6.157841 7.354843 7.278902 3.092425 3.889682 3.245374 2.213578 3.091263 0.000000 5.505220 2.181801 3.502822 4.118386 1.095778 2.795127 6.531010 6.573527 7.819143 7.866515 8.917074 8.951286 2.475548 4.326847 3.753043 3.772598 4.350593 1.762047 0.000000 4.504818 2.186954 2.764329 3.384626 1.095310 3.487735 5.562074 5.828067 6.712279 7.123489 7.851197 8.043153 2.528972 3.763708 2.545069 2.930842 4.047049 1.765425 1.766493 0.000000 4.503763 2.186962 2.764113 3.384138 3.487737 1.095313 5.563093 5.829968 6.713634 7.126232 7.853424 8.045993 2.529194 2.544906 3.763593 4.046896 2.930213 3.793823 3.807275 4.342922 0.000000 5.505011 2.181790 3.502795 4.118506 2.795399 1.095772 6.531957 6.575106 7.820214 7.868613 8.918697 8.953366 2.475304 3.752887 4.326813 4.351198 3.772500 3.147720 2.619227 3.807335 1.766480 0.000000 4.211127 2.192926 2.880179 2.839969 2.784696 1.095455 5.028562 4.911095 6.368352 6.160423 7.357003 7.281497 3.092396 3.245821 3.889851 3.091752 2.213665 2.596444 3.146892 3.793762 1.765416 1.762074 0.000000 1.009978 4.074629 2.542737 2.147548 4.797903 4.797544 2.085229 3.362575 2.588714 4.508837 3.972495 4.764160 4.620857 2.523053 2.523534 2.878627 2.878526 4.780555 5.861079 4.738372 4.737335 5.860757 4.780579 0.000000 2.725242 4.862460 4.152016 2.626927 4.903157 4.904485 2.179446 1.083145 3.440113 2.147836 3.888607 3.407261 5.933326 4.688324 4.687287 2.396096 2.398001 4.100763 5.791152 5.256160 5.257748 5.792646 4.102622 3.728043 0.000000 2.643822 6.402210 4.898027 4.126385 6.985394 6.986082 2.179847 3.436697 1.084074 3.885658 2.149660 3.409263 7.000663 4.824346 4.823638 4.608719 4.609814 6.770076 8.072027 6.866134 6.866859 8.072669 6.771229 2.381116 4.343652 0.000000 4.602112 7.324648 6.520898 4.988630 7.296470 7.298697 3.411706 2.148667 3.891741 1.090155 3.403313 2.155805 8.387213 6.953464 6.951761 4.751207 4.753681 6.419584 8.154771 7.567868 7.570989 8.157185 6.422414 5.468282 2.463802 4.975793 0.000000 4.560566 8.421696 7.020854 5.914306 8.823238 8.824868 3.416851 3.895618 2.147746 3.402581 1.090085 2.157858 9.172143 7.051164 7.049705 6.163151 6.165117 8.368435 9.895499 8.757702 8.759984 9.897123 8.370607 4.670256 4.978644 2.470577 4.301840 0.000000 5.288912 8.799258 7.661050 6.246860 8.958427 8.960681 3.895466 3.412228 3.408866 2.159333 2.160472 1.084317 9.745678 7.898343 7.896499 6.226738 6.229234 8.239737 9.939890 9.051825 9.055079 9.942245 8.242584 5.830878 4.298635 4.300968 2.484645 2.484752 0.000000 2.5161767 0.3495514 0.3300893 -9.88702 -9.88685 -9.88347 -9.88159 -9.88017 -9.88016 -9.87572 -0.84419 -0.75762 -0.73762 -0.67441 -0.66402 -0.63118 -0.61928 -0.58085 -0.54130 -0.52236 -0.49714 -0.46778 -0.43928 -0.42165 -0.41956 -0.39473 -0.38788 -0.37377 -0.36834 -0.36317 -0.36125 -0.33753 -0.33642 -0.32388 -0.30695 -0.30245 -0.28962 -0.28711 -0.28352 -0.27741 -0.24709 -0.21237 -0.15507 -0.01872 -0.00044 0.06507 0.08339 0.08466 0.10429 0.10548 0.12394 0.12611 0.12817 0.13874 0.14353 0.14787 0.15327 0.15501 0.15993 0.17821 0.17895 0.17939 0.19638 0.19883 0.20986 0.21715 0.21717 0.24102 0.24495 0.24869 0.25260 0.27551 0.28359 0.28548 0.29540 0.30791 0.31778 0.31979 0.32848 0.33937 0.34659 0.35204 0.35301 0.36389 0.38214 0.38684 0.39008 0.41098 0.41513 0.41657 0.42983 0.44781 0.45350 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2.813830 6.640154 6.729000 7.931578 8.046856 9.067128 9.134882 2.474198 4.352449 3.778844 3.881882 4.432815 1.781919 0.000000 4.546854 2.206553 2.792814 3.443615 1.106266 3.523820 5.630120 5.924928 6.789239 7.239974 7.955640 8.169297 2.533201 3.794193 2.564692 2.996185 4.093147 1.788163 1.788223 0.000000 4.542716 2.206254 2.791473 3.453565 3.523648 1.106226 5.630913 5.939274 6.781428 7.254530 7.951708 8.175163 2.534013 2.555418 3.789440 4.116140 3.011653 3.832533 3.833098 4.383319 0.000000 5.569297 2.197288 3.535248 4.213419 2.814600 1.105764 6.641738 6.738111 7.928609 8.056337 9.066273 9.139501 2.473813 3.773314 4.351592 4.454882 3.881163 3.171416 2.622675 3.833391 1.788226 0.000000 4.299043 2.209481 2.921023 2.943108 2.813645 1.106081 5.161712 5.079914 6.506342 6.348265 7.528746 7.477599 3.095223 3.272402 3.928302 3.194492 2.326846 2.621691 3.169319 3.832792 1.788203 1.782006 0.000000 1.019435 4.073975 2.526516 2.138599 4.840543 4.831676 2.079130 3.370391 2.609777 4.539517 4.010575 4.812504 4.580829 2.482222 2.495114 2.874216 2.873553 4.859538 5.904106 4.769621 4.752813 5.896549 4.851793 0.000000 2.721624 4.941172 4.174089 2.638815 5.026423 5.042675 2.192476 1.094513 3.451736 2.171651 3.919702 3.445688 5.986078 4.687245 4.685056 2.418812 2.420962 4.249029 5.950083 5.349475 5.374097 5.965063 4.269568 3.732489 0.000000 2.675710 6.430228 4.903461 4.140821 7.066105 7.057492 2.188145 3.449513 1.098122 3.915717 2.174657 3.448877 6.979926 4.797596 4.808530 4.634228 4.634456 6.898304 8.158623 6.927346 6.910770 8.150970 6.890621 2.399166 4.363460 0.000000 4.628290 7.422303 6.561494 5.020940 7.443610 7.457678 3.448863 2.166958 3.914248 1.096673 3.432547 2.177583 8.456472 6.966786 6.966197 4.796814 4.798324 6.592821 8.343858 7.684639 7.706400 8.357672 6.609898 5.497797 2.483432 5.012369 0.000000 4.608223 8.488872 7.052764 5.951701 8.948398 8.944359 3.452021 3.921789 2.165381 3.432554 1.096537 2.182193 9.190668 7.048250 7.056433 6.215877 6.216494 8.541894 10.038186 8.857179 8.848556 10.034746 8.538850 4.706798 5.016230 2.490851 4.344567 0.000000 5.352232 8.911945 7.724808 6.307770 9.126706 9.131819 3.957558 3.453427 3.448535 2.185488 2.187840 1.094824 9.819272 7.929402 7.933145 6.302691 6.303762 8.445586 10.140480 9.190777 9.197811 10.145842 8.452318 5.890438 4.348301 4.352656 2.517750 2.521657 0.000000 2.5200156 0.3393529 0.3215071 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5219 LenP2D= 17603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -483.157091884487 -483.251015350052 -0.093923465565 -483.431942667926 -0.180927317874 -483.431476002277 0.000466665648 -483.444363571304 -0.012887569027 -483.444652439491 -0.000288868186 -483.444658313684 -0.000005874193 -483.444743694634 -0.000085380950 -483.444743504856 0.000000189778 -483.444743980385 -0.000000475528 -483.444744007380 -0.000000026995 -483.444744020997 -0.000000013617 -483.444744021889 -0.000000000892 -483.444744021943 -0.000000000054 -483.444744021937 0.000000000006 -483.444744022 15 4.811568805279e+02 -2.448974556346e+03 8.207970796150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01624954e+00 3.62909292e-01 1.99930063e-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 28 29 7 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 0.011503690 -0.018325624 -0.000449748 0.006367312 0.008336402 0.000269256 0.000997667 0.003247778 0.000038877 -0.012624107 0.004593961 0.000026703 0.002533170 -0.000860248 0.002769361 0.002637923 -0.000479855 -0.002678776 0.011013008 0.013520409 0.000482959 0.005703656 0.001894300 0.000103509 0.002293818 -0.004002008 -0.000104733 -0.004027867 -0.010284586 -0.000367553 -0.009448367 0.007324397 0.000180731 -0.008948351 -0.004755291 -0.000224333 -0.004840548 -0.004550849 -0.000156724 -0.001419275 -0.000672520 -0.001867425 -0.001403441 -0.000764736 0.001825501 0.000062494 0.002145027 -0.002444105 0.000006841 0.001912908 0.002611347 -0.004397511 -0.004826066 -0.000857844 0.006090324 -0.002623171 -0.000303476 -0.000905155 0.004132026 0.005960045 -0.000818091 0.004520741 -0.005674583 0.006086218 -0.002629805 0.000232697 -0.004368123 -0.004986807 0.000390483 -0.000101323 0.007655199 0.000233064 0.006191169 -0.003916984 -0.000078581 0.002638145 0.008506493 0.000285663 -0.000508282 -0.004417793 -0.000146528 -0.003438856 0.003017993 0.000074779 -0.006876137 -0.002711292 -0.000130565 0.018325624 0.005000814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -483.448196115413 -483.448211836724 -0.000015721311 -483.448211700960 0.000000135763 -483.448211913859 -0.000000212899 -483.448211920341 -0.000000006482 -483.448211921533 -0.000000001192 -483.448211921688 -0.000000000155 -483.448211921686 0.000000000002 -483.448211922 8 4.807631171756e+02 -2.436837097470e+03 8.149545887193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -14.002187 -9.935625 -9.927724 -9.909558 -9.901496 -9.891774 -9.891105 -9.888078 -9.885516 -9.884749 -9.884718 -9.881134 -0.846868 -0.752384 -0.732370 -0.674126 -0.659241 -0.629565 -0.615916 -0.580671 -0.539728 -0.520648 -0.497357 -0.465322 -0.437329 -0.421485 -0.420360 -0.393724 -0.386256 -0.372806 -0.366694 -0.362723 -0.359142 -0.336845 -0.333404 -0.323010 -0.306698 -0.303525 -0.288897 -0.286725 -0.283540 -0.278058 -0.246742 -0.209878 -0.156326 -0.021736 -0.003986 0.062337 0.079551 0.087018 0.103424 0.103856 0.120049 0.122227 0.124870 0.136310 0.143207 0.145129 0.152060 0.153029 0.156094 0.172771 0.173625 0.174552 0.192665 0.194863 0.206550 0.213692 0.214476 0.237176 0.240705 0.246488 0.247635 0.273356 0.281848 0.284727 0.294482 0.305278 0.314164 0.315877 0.323872 0.337321 0.347075 0.350701 0.351416 0.362883 0.376142 0.384554 0.385393 0.404887 0.408308 0.412486 0.428662 0.436605 0.451563 0.451940 0.456214 0.463074 0.472225 0.475029 0.482728 0.495650 0.526251 0.529813 0.582096 0.611854 0.639032 0.646093 0.646597 0.668213 0.698348 0.724696 0.829415 0.847607 0.900627 0.908519 0.927637 0.930028 0.946582 0.974603 0.984226 1.008536 1.016845 1.027395 1.040705 1.053569 1.066346 1.099280 1.101775 1.125995 1.135362 1.158033 1.188152 1.192440 1.208920 1.280770 1.296771 1.305155 1.334797 1.385697 1.498083 1.538682 22.301853 22.495533 22.563988 22.572046 22.580757 22.624878 22.648106 22.651467 22.669240 22.691738 22.786637 31.556963 22.046189 15.957480 15.958894 15.960414 15.957560 15.956459 15.956157 15.955312 15.955295 15.957002 15.957525 15.956411 1.819936 1.479707 1.393485 1.531712 1.591587 1.624782 1.339661 1.369149 1.446749 1.494415 1.339568 1.195348 1.225840 1.261801 0.919761 1.145126 1.108784 1.209599 1.032527 1.448694 1.187736 1.017121 1.173293 1.041568 1.059880 1.374564 1.316212 1.235124 1.365088 1.224320 1.223382 1.125519 1.484821 1.354553 1.522351 1.233438 1.154543 1.018953 1.032375 1.070817 1.670969 1.026067 1.072246 1.122872 1.158402 1.185233 1.198295 1.151195 1.120057 1.631257 1.032598 1.327599 1.309928 1.416548 1.142882 0.961401 1.313425 0.953852 1.646930 1.141128 1.593210 1.070244 1.255029 1.483176 1.350461 1.499689 1.536267 1.397333 1.747298 1.412659 1.302890 1.529239 1.878278 1.368318 1.962676 1.756042 1.385859 1.647345 2.038626 1.545871 1.892299 2.609193 1.589671 1.939666 2.398106 1.879991 2.238677 2.166996 1.438538 2.161192 1.251984 2.320945 2.386513 2.091045 3.443382 2.149573 1.674811 1.901652 2.222068 3.044759 2.798650 3.007102 2.951973 2.645732 2.871851 2.955324 3.180766 2.885107 2.973271 2.936158 2.905687 2.831758 2.913556 2.507034 2.695260 2.666328 2.637499 2.569170 2.750780 2.603185 2.509394 2.568666 2.651108 2.653527 2.670696 2.680086 2.804631 2.794162 3.059937 3.790640 57.410877 57.417210 57.408877 57.405654 57.402334 57.397410 57.390400 57.390463 57.371753 57.396165 57.380558 80.069870 4.807631171756D+02 PT662.300S Mon Dec 4 11:11:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N 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 -0.441417 -0.024790 -0.465686 -0.361093 -0.724271 -0.724261 0.473156 -0.382386 -0.449994 -0.221069 -0.194601 -0.283783 0.200839 0.211513 0.211547 0.224395 0.224472 0.215629 0.218091 0.218914 0.218904 0.218092 0.215624 0.289670 0.244869 0.220969 0.219310 0.220203 0.227157 0.00000 -9.89177 -9.89110 -9.88808 -9.88552 -9.88475 -9.88472 -9.88113 -0.84687 -0.75238 -0.73237 -0.67413 -0.65924 -0.62956 -0.61592 -0.58067 -0.53973 -0.52065 -0.49736 -0.46532 -0.43733 -0.42148 -0.42036 -0.39372 -0.38626 -0.37281 -0.36669 -0.36272 -0.35914 -0.33685 -0.33340 -0.32301 -0.30670 -0.30352 -0.28890 -0.28673 -0.28354 -0.27806 -0.24674 -0.20988 -0.15633 -0.02174 -0.00399 0.06234 0.07955 0.08702 0.10342 0.10386 0.12005 0.12223 0.12487 0.13631 0.14321 0.14513 0.15206 0.15303 0.15609 0.17277 0.17362 0.17455 0.19267 0.19486 0.20655 0.21369 0.21448 0.23718 0.24071 0.24649 0.24764 0.27336 0.28185 0.28473 0.29448 0.30528 0.31416 0.31588 0.32387 0.33732 0.34708 0.35070 0.35142 0.36288 0.37614 0.38455 0.38539 0.40489 0.40831 0.41249 0.42866 0.43661 0.45156 0.45194 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.15905 0.83126 0.80864 0.73950 0.94200 0.95838 1.22969 0.10036 0.16024 0.50108 1.17436 0.81419 0.72427 0.55599 0.87069 0.87559 0.85156 0.09387 0.06378 0.00680 1.17431 0.81418 0.72156 0.65264 0.85791 0.87562 0.92047 0.07546 0.16941 0.19828 1.17429 0.81429 0.72925 0.63506 0.80609 0.88127 0.95062 0.03880 0.11448 0.22114 1.17427 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28 29 N 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 -0.430199 -0.031084 -0.459832 -0.365291 -0.710431 -0.709771 0.460450 -0.371430 -0.430235 -0.219136 -0.194978 -0.278615 0.201563 0.207691 0.208731 0.224719 0.224350 0.212202 0.214053 0.214493 0.214385 0.214157 0.211658 0.291843 0.236223 0.210225 0.215194 0.216841 0.222224 0.00000 1.04346882e+00 3.68669387e-01 1.93408100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6522 0.9371 0.0492 2.8133 -71.3858 -67.7979 -79.6294 0.1944 0.0895 0.3120 1.5519 5.1398 -6.6917 0.1944 0.0895 0.3120 -37.2290 11.3001 1.0178 -21.2000 4.2960 -0.0399 0.7372 4.0423 0.0512 -0.5523 -3883.8907 -452.1768 -276.7805 13.3036 -9.9082 29.4039 -0.4016 -13.5962 -2.8639 -732.6281 -782.6918 -137.0275 1.4908 -4.1581 12.3363 0 -483.4482119 9.051E-9 2.762E-5 1.1537696,3.8213206,-4.9750902,0.144559,0.0665621,0.23197 C01 [X(C11H17N1)] 1.0434688 0.3686694 0.0193408 @ 0.000048311 0.000046804 0.000030338 -0.000053111 0.000046612 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-0.000012024 -0.000017423 -0.000000300 146.12439999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000222659 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7249.inp" -scrdir="/scratch/" chk=000222659-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 000222659 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 14 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 14.0030740 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 2 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 (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| 0.000103 0.000035 0.031826 0.011051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.307719e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.6711807243 154 356 154 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 29 29 29 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 0 146.12439999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.883059 0.000000 2.464801 1.555284 0.000000 1.465276 2.616353 1.543133 0.000000 4.494186 1.548522 2.580393 3.167928 0.000000 4.492627 1.548469 2.580148 3.175131 2.553527 0.000000 1.394825 5.124036 3.807138 2.528625 5.569480 5.570892 0.000000 2.465228 5.515513 4.482301 2.970274 5.731141 5.740770 1.427670 0.000000 2.444953 6.327729 4.888222 3.821338 6.841812 6.838214 1.429208 2.453320 0.000000 3.746537 6.918603 5.887233 4.381514 7.070817 7.080490 2.461889 1.411585 2.817601 0.000000 3.732870 7.575117 6.197671 4.992415 7.989092 7.987761 2.464580 2.825284 1.407101 2.435194 0.000000 4.257421 7.847321 6.636286 5.235996 8.105589 8.110016 2.862734 2.461018 2.456278 1.413355 1.417245 0.000000 4.608795 1.110615 2.144149 3.522199 2.156700 2.157007 5.937808 6.483069 7.027965 7.894069 8.341597 8.738675 0.000000 2.681741 2.180542 1.110057 2.168011 3.523394 2.799129 4.022091 4.860158 4.928930 6.222237 6.273671 6.842701 2.444048 0.000000 2.688760 2.180822 1.110124 2.168235 2.806091 3.522890 4.027359 4.861193 4.937070 6.223586 6.280536 6.846700 2.438763 1.784984 0.000000 2.120230 2.870265 2.186411 1.110743 2.831517 3.558602 2.844543 2.943717 4.183462 4.292720 5.214309 5.276265 3.847913 3.092603 2.522634 0.000000 2.120526 2.863824 2.186975 1.110900 3.535482 2.833588 2.845404 2.945240 4.184025 4.294080 5.215051 5.277313 3.847392 2.529035 3.093308 1.785237 0.000000 4.299443 2.209265 2.920269 2.934013 1.105971 2.814090 5.158917 5.067725 6.508916 6.336227 7.528943 7.471567 3.094831 3.924646 3.281258 2.330119 3.162099 0.000000 5.570409 2.197354 3.535555 4.207477 1.105784 2.813830 6.640154 6.729001 7.931578 8.046856 9.067129 9.134882 2.474198 4.352449 3.778844 3.881882 4.432814 1.781919 0.000000 4.546854 2.206553 2.792814 3.443614 1.106266 3.523820 5.630120 5.924928 6.789239 7.239974 7.955641 8.169297 2.533201 3.794193 2.564692 2.996185 4.093146 1.788163 1.788223 0.000000 4.542717 2.206255 2.791474 3.453566 3.523649 1.106227 5.630913 5.939275 6.781429 7.254530 7.951708 8.175162 2.534014 2.555418 3.789441 4.116140 3.011653 3.832534 3.833098 4.383319 0.000000 5.569297 2.197288 3.535249 4.213419 2.814600 1.105765 6.641738 6.738112 7.928609 8.056337 9.066274 9.139500 2.473814 3.773314 4.351592 4.454881 3.881163 3.171417 2.622675 3.833392 1.788226 0.000000 4.299043 2.209481 2.921024 2.943108 2.813645 1.106081 5.161713 5.079914 6.506342 6.348265 7.528746 7.477598 3.095224 3.272402 3.928302 3.194492 2.326846 2.621692 3.169319 3.832792 1.788204 1.782006 0.000000 1.019436 4.073976 2.526515 2.138600 4.840544 4.831676 2.079130 3.370391 2.609778 4.539516 4.010575 4.812504 4.580830 2.482222 2.495114 2.874217 2.873553 4.859539 5.904107 4.769622 4.752814 5.896550 4.851793 0.000000 2.721624 4.941172 4.174089 2.638815 5.026423 5.042675 2.192476 1.094514 3.451736 2.171651 3.919703 3.445687 5.986078 4.687245 4.685056 2.418812 2.420962 4.249030 5.950083 5.349475 5.374098 5.965063 4.269568 3.732490 0.000000 2.675711 6.430228 4.903461 4.140821 7.066106 7.057492 2.188145 3.449513 1.098122 3.915717 2.174657 3.448876 6.979926 4.797597 4.808531 4.634228 4.634456 6.898305 8.158624 6.927346 6.910771 8.150970 6.890621 2.399166 4.363460 0.000000 4.628291 7.422303 6.561494 5.020941 7.443610 7.457678 3.448863 2.166958 3.914248 1.096674 3.432548 2.177583 8.456473 6.966787 6.966198 4.796814 4.798325 6.592821 8.343858 7.684640 7.706400 8.357673 6.609899 5.497798 2.483433 5.012369 0.000000 4.608223 8.488872 7.052763 5.951702 8.948398 8.944359 3.452021 3.921788 2.165380 3.432553 1.096536 2.182193 9.190668 7.048250 7.056433 6.215877 6.216494 8.541894 10.038186 8.857179 8.848556 10.034746 8.538850 4.706798 5.016230 2.490851 4.344566 0.000000 5.352232 8.911945 7.724808 6.307770 9.126706 9.131819 3.957558 3.453427 3.448534 2.185488 2.187840 1.094824 9.819272 7.929403 7.933145 6.302691 6.303762 8.445587 10.140480 9.190777 9.197811 10.145842 8.452318 5.890438 4.348301 4.352656 2.517750 2.521657 0.000000 C11H17N 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 0 146.12439999999998 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,2,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:29NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5200158 0.3393528 0.3215071 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= 5671 NPrTT= 28269 LenC2= 5219 LenP2D= 17603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -483.174993197328 -483.263630069341 -0.088636872013 -483.435691571584 -0.172061502243 -483.434455966967 0.001235604617 -483.447765479448 -0.013309512481 -483.448042428606 -0.000276949158 -483.448048462480 -0.000006033874 -483.448050508091 -0.000002045611 -483.448220975644 -0.000170467553 -483.448221068046 -0.000000092402 -483.448221154592 -0.000000086546 -483.448221193987 -0.000000039394 -483.448221200731 -0.000000006745 -483.448221200930 -0.000000000199 -483.448221200956 -0.000000000025 -483.448221200960 -0.000000000004 -483.448221201 16 4.807630705545e+02 -2.436837058529e+03 8.149545860492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098430. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.45D-15 1.11D-09 XBig12= 2.89D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.45D-15 1.11D-09 XBig12= 7.52D+01 1.86D+00. 87 vectors produced by pass 2 Test12= 5.45D-15 1.11D-09 XBig12= 3.48D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 5.45D-15 1.11D-09 XBig12= 7.51D-05 8.60D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.11D-09 XBig12= 8.92D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.11D-09 XBig12= 2.48D-13 5.81D-08. 2 vectors produced by pass 6 Test12= 5.45D-15 1.11D-09 XBig12= 1.80D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.178 -4.227 122.447 -0.144 0.123 79.574 286.192 -14.528 240.572 -0.408 0.460 120.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030.900S Mon Dec 4 11:15:21 2017 -14.00219 -9.93563 -9.92773 -9.90956 -9.90150 -9.89177 -9.89110 -9.88808 -9.88551 -9.88475 -9.88472 -9.88113 -0.84687 -0.75238 -0.73237 -0.67413 -0.65924 -0.62956 -0.61592 -0.58067 -0.53973 -0.52065 -0.49736 -0.46532 -0.43733 -0.42148 -0.42036 -0.39373 -0.38626 -0.37281 -0.36669 -0.36272 -0.35914 -0.33685 -0.33340 -0.32301 -0.30670 -0.30352 -0.28890 -0.28673 -0.28354 -0.27806 -0.24674 -0.20988 -0.15633 -0.02174 -0.00399 0.06234 0.07955 0.08702 0.10342 0.10386 0.12005 0.12223 0.12487 0.13631 0.14321 0.14513 0.15206 0.15303 0.15610 0.17277 0.17362 0.17455 0.19266 0.19486 0.20655 0.21369 0.21448 0.23718 0.24071 0.24649 0.24763 0.27335 0.28185 0.28473 0.29449 0.30528 0.31416 0.31588 0.32387 0.33732 0.34707 0.35070 0.35142 0.36288 0.37614 0.38455 0.38539 0.40489 0.40831 0.41249 0.42868 0.43661 0.45156 0.45194 0.45621 0.46306 0.47222 0.47503 0.48273 0.49565 0.52625 0.52981 0.58209 0.61185 0.63903 0.64609 0.64658 0.66822 0.69835 0.72470 0.82941 0.84761 0.90063 0.90852 0.92763 0.93003 0.94658 0.97460 0.98422 1.00854 1.01685 1.02740 1.04071 1.05357 1.06635 1.09928 1.10177 1.12600 1.13536 1.15803 1.18815 1.19244 1.20892 1.28077 1.29677 1.30515 1.33479 1.38570 1.49808 1.53868 22.30185 22.49553 22.56399 22.57205 22.58075 22.62488 22.64811 22.65147 22.66924 22.69174 22.78664 31.55696 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 N 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 -0.430203 -0.031148 -0.459846 -0.365292 -0.710411 -0.709732 0.460457 -0.371436 -0.430235 -0.219148 -0.194976 -0.278608 0.201577 0.207702 0.208734 0.224727 0.224348 0.212208 0.214053 0.214491 0.214380 0.214152 0.211651 0.291848 0.236225 0.210225 0.215197 0.216841 0.222222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.138355 0.170428 -0.043411 0.083783 -0.069660 -0.069549 0.460457 -0.135210 -0.220010 -0.003950 0.021865 -0.056387 0.00000 1.03929358e+00 -3.80773237e-01 -3.60302427e-03 1.77178408e+02 -4.22650643e+00 1.22447195e+02 -1.44121966e-01 1.23150035e-01 7.95738118e+01 -9.0501 -0.0003 -0.0001 0.0006 6.2552 14.3927 24.8512 41.6966 75.8457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4270 41.4981 75.8299 108.2082 121.7575 204.8619 214.0147 229.4303 232.5313 272.1956 305.8213 356.0319 364.7159 410.4796 429.3648 506.6623 561.1866 583.9376 614.3695 691.0940 752.6887 779.9057 780.7796 815.7122 836.7632 867.0524 912.2353 952.5053 953.9600 966.3417 971.2985 976.0687 998.8197 1000.4960 1023.3073 1079.4579 1102.9920 1147.8385 1154.3878 1168.4000 1187.7847 1194.6197 1224.1760 1265.5464 1287.5062 1302.8592 1327.8262 1333.4232 1344.2228 1370.5932 1379.1896 1389.0659 1397.4468 1431.3050 1462.4710 1465.6757 1475.6436 1480.7622 1483.7039 1489.2287 1502.4156 1512.3731 1588.2392 1626.8893 2935.1349 2951.8666 2968.4779 2968.8875 2973.0880 2975.4097 3018.4974 3064.4197 3066.9639 3070.6364 3072.0836 3106.2109 3121.9371 3134.3638 3152.9958 3165.9446 3567.4832 2.8401 3.7517 3.7966 2.3215 2.2529 3.7125 1.3110 1.9730 1.2367 3.2979 1.1138 2.0252 2.2585 2.9369 3.3625 2.6748 2.5566 5.9646 6.3386 1.8212 1.8109 1.4847 2.1767 1.2561 4.0359 1.5320 1.1814 1.3411 1.3329 2.0761 1.2908 5.7622 1.6908 1.9401 2.1717 1.7931 2.0319 2.6255 1.8624 1.0519 1.1152 1.8656 1.1618 1.4920 1.1053 1.7960 1.4437 1.4534 1.4367 1.8155 1.2158 2.6093 1.2251 2.4144 1.0801 1.0452 1.0542 1.7735 1.0665 1.0689 1.3627 1.8042 5.0833 6.2524 1.0567 1.0655 1.0686 1.0707 1.0672 1.0415 1.1038 1.0998 1.1000 1.0991 1.0986 1.0868 1.0859 1.0930 1.0933 1.1003 1.0769 0.0010 0.0038 0.0129 0.0160 0.0197 0.0918 0.0354 0.0612 0.0394 0.1440 0.0614 0.1512 0.1770 0.2916 0.3652 0.4046 0.4744 1.1983 1.4096 0.5125 0.6045 0.5321 0.7818 0.4924 1.6649 0.6786 0.5792 0.7169 0.7147 1.1422 0.7175 3.2345 0.9939 1.1442 1.3399 1.2311 1.4565 2.0381 1.4623 0.8461 0.9270 1.5686 1.0258 1.4079 1.0795 1.7962 1.4998 1.5225 1.5296 2.0093 1.3626 2.9664 1.4095 2.9142 1.3612 1.3229 1.3525 2.2911 1.3833 1.3967 1.8123 2.4314 7.5550 9.7502 5.3638 5.4699 5.5481 5.5606 5.5580 5.4326 5.9252 6.0851 6.0960 6.1057 6.1090 6.1782 6.2355 6.3268 6.4038 6.4977 8.0750 0.2601 0.1517 0.0835 0.1131 13.0116 0.0469 0.0391 0.0409 0.0481 0.1043 79.6350 1.8900 0.2409 0.0750 2.3601 15.1722 8.4669 0.4352 0.6512 42.8797 86.0197 0.1392 0.1204 0.4690 6.6924 9.3475 2.4964 0.0021 0.1747 2.4458 0.5715 5.1411 0.1205 5.2386 9.5657 6.4350 13.0729 2.9451 2.8563 1.5545 10.8363 8.9039 0.9958 5.8254 0.0471 48.4821 28.1688 1.9635 5.9493 15.8195 22.5074 33.4603 15.0485 12.8027 11.2318 1.7047 2.5351 9.9266 19.1767 19.7549 139.0628 87.6331 10.9612 224.5385 42.8077 29.9658 1.4071 66.3445 58.5674 7.8459 65.0119 11.9581 18.4755 55.4247 121.3441 16.4582 3.3533 34.8152 46.3292 11.7364 28.3341 7 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 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.07 0.18 0.06 0.06 -0.18 0.06 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 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