Gaussian 09 GINC-KIMIK2031 CBGUSER 000200127 EM64L-G09RevD.01 5-Nov-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 184.15249999999997 0 1 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16017.inp" -scrdir="/scratch/" chk=000200127.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 000200127 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 5 4 26 27 4 6 7 10 11 8 16 9 17 12 18 12 19 13 20 14 21 22 15 23 15 24 25 1.3012 1.4224 1.4203 1.0092 1.0114 1.4944 1.4022 1.4028 1.4087 1.4102 1.3978 1.091 1.3971 1.0903 1.3985 1.089 1.3992 1.0889 1.3961 1.0879 1.3942 1.0884 1.0891 1.398 1.0893 1.4002 1.0894 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 26 4 4 6 1 1 2 1 1 10 3 3 8 3 3 9 6 6 12 7 7 12 5 5 13 5 5 14 8 8 9 10 10 15 11 11 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 26 27 27 6 7 7 2 3 3 10 11 11 8 16 16 9 17 17 12 18 18 12 19 19 13 20 20 14 21 21 9 22 22 15 23 23 15 24 24 14 25 25 125.5768 117.751 117.659 113.1794 119.6807 119.9845 120.3313 126.738 118.5973 114.6186 122.2434 117.4299 120.1427 119.6454 119.9028 120.4439 119.6383 120.1175 120.2401 120.1422 119.8094 120.0469 120.151 119.8447 120.0034 119.5057 120.1036 120.3688 119.4654 119.7175 120.8103 120.0847 119.9679 119.9463 120.4921 119.6112 119.8967 120.538 119.6734 119.7884 119.8536 120.13 120.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 26 26 27 27 6 6 7 7 4 4 7 7 4 4 6 6 1 1 11 11 1 1 10 10 3 3 16 16 3 3 17 17 6 6 18 18 7 7 19 19 5 5 20 20 5 5 21 21 10 10 23 23 11 11 24 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 5 5 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 10 11 1 3 1 3 1 2 1 2 8 16 8 16 9 17 9 17 13 20 13 20 14 21 14 21 12 18 12 18 12 19 12 19 9 22 9 22 8 22 8 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 -1.1134 -178.5016 56.807 -128.1209 158.0338 -24.4887 16.9646 -165.5578 -52.4499 129.8523 126.8662 -50.8316 -179.729 1.2853 0.9572 -178.0284 179.8341 -0.8989 -0.8543 178.4127 174.8569 -3.4441 -0.0849 -178.386 -175.3596 3.6972 -0.1791 178.8778 -0.3925 -179.9529 178.5875 -0.9728 0.1863 179.8353 -179.0798 0.5693 -0.2709 -179.8872 179.2884 -0.3279 0.3747 179.9911 -179.2738 0.3426 0.4861 -179.455 178.7825 -1.1586 0.0456 179.8669 -179.0006 0.8207 -0.6208 179.7964 179.3201 -0.2627 0.3519 179.9352 -179.4692 0.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 6555 NPrTT= 33762 LenC2= 5911 LenP2D= 19961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.20D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.01371 0.01559 0.01696 0.01770 0.01877 0.02000 0.02058 0.02065 0.02078 0.02094 0.02101 0.02104 0.02106 0.02110 0.02114 0.02115 0.02120 0.02128 0.02133 0.02140 0.02228 0.03505 0.03938 0.13123 0.15625 0.15967 0.15997 0.15998 0.15999 0.15999 0.16001 0.16002 0.16017 0.16026 0.16047 0.21977 0.22000 0.22007 0.22037 0.22991 0.23405 0.24518 0.24929 0.25128 0.27493 0.32042 0.34574 0.34710 0.34823 0.34896 0.34905 0.34921 0.34931 0.34976 0.34994 0.35046 0.35207 0.40312 0.41257 0.41626 0.41756 0.41802 0.42675 0.44177 0.45107 0.45375 0.45529 0.45801 0.45908 0.45966 0.46231 0.46435 0.51045 0.67091 RFO step: Lambda=-5.86257464D-08. 1 2 0.00063189 0.00000022 0.00000016 0.00000011 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 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 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 2.49343 2.67590 2.63480 1.92108 1.92673 2.83040 2.68230 2.68453 2.70093 2.69300 2.66285 2.06758 2.66987 2.07247 2.67607 2.07041 2.67074 2.07048 2.66887 2.07267 2.66377 2.06913 2.07056 2.67245 2.07213 2.67692 2.07161 2.06990 2.15629 2.10713 2.08102 2.06624 2.07428 2.13202 2.07688 2.18023 2.06773 2.03501 2.14617 2.06765 2.06632 2.10310 2.05578 2.12429 2.10213 2.10505 2.07503 2.09891 2.09040 2.09387 2.09752 2.09034 2.09527 2.10320 2.08555 2.09311 2.10596 2.06459 2.11262 2.08771 2.09876 2.09669 2.10528 2.08414 2.09375 2.10544 2.08503 2.09266 2.07980 2.10164 2.10165 0.07111 -3.09310 0.94081 -2.28605 2.87211 -0.24726 -0.00987 -3.12923 -0.33317 2.78768 2.80327 -0.35906 -3.13187 0.01581 0.01471 -3.12079 3.13278 -0.05667 -0.01397 3.07976 3.06836 -0.01780 0.01197 -3.07418 -3.08700 0.04995 -0.02672 3.11023 -0.00353 3.13663 3.13173 -0.01130 0.00205 3.13213 -3.09250 0.03758 -0.00856 3.14084 3.13447 0.00069 0.00929 -3.14011 -3.12076 0.01303 0.01048 -3.12448 3.09640 -0.03856 0.01923 -3.13367 -3.11759 0.01269 -0.01834 3.13791 3.11659 -0.01035 0.00356 3.13049 -3.12668 0.00026 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00009 -0.00004 -0.00005 -0.00004 -0.00007 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00008 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00012 0.00003 0.00009 0.00005 -0.00004 0.00000 0.00001 -0.00008 0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00010 0.00011 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00041 -0.00033 0.00010 0.00008 -0.00044 0.00029 -0.00046 0.00028 0.00078 0.00009 0.00104 0.00036 0.00004 0.00013 -0.00021 -0.00013 -0.00013 -0.00021 0.00014 0.00006 0.00007 0.00029 0.00009 0.00032 -0.00002 -0.00003 -0.00005 -0.00005 0.00019 0.00013 0.00010 0.00005 -0.00003 0.00008 0.00005 0.00016 -0.00008 -0.00015 -0.00002 -0.00010 0.00000 0.00007 -0.00011 -0.00003 -0.00003 -0.00005 -0.00025 -0.00027 -0.00006 -0.00001 -0.00006 -0.00001 -0.00008 -0.00005 -0.00006 -0.00004 0.00012 0.00010 0.00007 0.00005 -0.00013 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00010 0.00000 0.00002 0.00001 -0.00001 0.00014 0.00002 0.00007 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00009 -0.00002 0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00005 0.00020 -0.00025 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00006 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00020 0.00000 0.00022 0.00027 -0.00042 -0.00022 -0.00036 -0.00016 -0.00032 -0.00050 -0.00001 -0.00020 -0.00010 0.00034 -0.00040 0.00004 0.00012 0.00008 0.00043 0.00039 -0.00006 -0.00022 -0.00012 -0.00027 0.00005 0.00002 0.00010 0.00007 0.00016 -0.00002 -0.00030 -0.00047 -0.00023 -0.00029 -0.00018 -0.00024 0.00006 -0.00005 0.00023 0.00012 -0.00002 0.00009 0.00004 0.00015 0.00006 0.00014 0.00021 0.00029 -0.00002 0.00012 0.00001 0.00015 0.00003 0.00008 -0.00006 0.00000 -0.00005 -0.00010 -0.00019 -0.00024 -0.00003 0.00001 -0.00007 -0.00003 -0.00005 0.00000 0.00004 -0.00008 -0.00002 0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00007 -0.00014 0.00006 0.00007 0.00008 -0.00009 0.00002 0.00006 0.00012 -0.00020 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00009 0.00011 -0.00001 0.00002 -0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00062 -0.00033 0.00032 0.00035 -0.00086 0.00007 -0.00082 0.00011 0.00046 -0.00041 0.00103 0.00016 -0.00006 0.00047 -0.00061 -0.00009 -0.00001 -0.00013 0.00057 0.00044 0.00001 0.00007 -0.00002 0.00004 0.00003 0.00000 0.00005 0.00002 0.00034 0.00011 -0.00020 -0.00043 -0.00026 -0.00021 -0.00013 -0.00008 -0.00002 -0.00020 0.00020 0.00002 -0.00002 0.00016 -0.00007 0.00011 0.00002 0.00009 -0.00004 0.00002 -0.00008 0.00011 -0.00005 0.00014 -0.00005 0.00003 -0.00012 -0.00004 0.00008 0.00000 -0.00011 -0.00020 2.49340 2.67591 2.63473 1.92105 1.92669 2.83040 2.68233 2.68445 2.70090 2.69301 2.66284 2.06756 2.66993 2.07248 2.67609 2.07041 2.67071 2.07048 2.66885 2.07269 2.66375 2.06913 2.07056 2.67245 2.07212 2.67690 2.07160 2.06990 2.15636 2.10699 2.08108 2.06630 2.07436 2.13192 2.07690 2.18029 2.06786 2.03481 2.14612 2.06770 2.06632 2.10311 2.05578 2.12427 2.10211 2.10496 2.07514 2.09890 2.09043 2.09386 2.09754 2.09028 2.09531 2.10318 2.08556 2.09311 2.10599 2.06456 2.11263 2.08770 2.09873 2.09673 2.10530 2.08412 2.09374 2.10541 2.08506 2.09266 2.07981 2.10165 2.10163 0.07173 -3.09343 0.94113 -2.28570 2.87124 -0.24719 -0.01069 -3.12912 -0.33271 2.78727 2.80430 -0.35890 -3.13193 0.01628 0.01410 -3.12088 3.13278 -0.05680 -0.01340 3.08021 3.06837 -0.01772 0.01195 -3.07414 -3.08697 0.04995 -0.02667 3.11025 -0.00319 3.13674 3.13153 -0.01173 0.00179 3.13192 -3.09263 0.03750 -0.00859 3.14064 3.13467 0.00071 0.00927 -3.13995 -3.12083 0.01314 0.01051 -3.12439 3.09636 -0.03854 0.01915 -3.13356 -3.11764 0.01284 -0.01839 3.13794 3.11647 -0.01039 0.00363 3.13049 -3.12679 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.002448 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038980e-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 1 1 2 2 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 5 4 26 27 4 6 7 10 11 8 16 9 17 12 18 12 19 13 20 14 21 22 15 23 15 24 25 1.3195 1.416 1.3943 1.0166 1.0196 1.4978 1.4194 1.4206 1.4293 1.4251 1.4091 1.0941 1.4128 1.0967 1.4161 1.0956 1.4133 1.0957 1.4123 1.0968 1.4096 1.0949 1.0957 1.4142 1.0965 1.4166 1.0962 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 26 4 4 6 1 1 2 1 1 10 3 3 8 3 3 9 6 6 12 7 7 12 5 5 13 5 5 14 8 8 9 10 10 15 11 11 15 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 26 27 27 6 7 7 2 3 3 10 11 11 8 16 16 9 17 17 12 18 18 12 19 19 13 20 20 14 21 21 9 22 22 15 23 23 15 24 24 14 25 25 123.5461 120.7294 119.2338 118.3866 118.8474 122.1555 118.9964 124.9183 118.4724 116.5975 122.9664 118.4677 118.3913 120.4988 117.7876 121.7127 120.4432 120.6106 118.8905 120.2588 119.7713 119.9699 120.1788 119.7677 120.0502 120.5045 119.4929 119.9263 120.6629 118.2925 121.0441 119.6168 120.25 120.1317 120.6239 119.4122 119.9628 120.633 119.4633 119.9005 119.1639 120.4154 120.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 26 26 27 27 6 6 7 7 4 4 7 7 4 4 6 6 1 1 11 11 1 1 10 10 3 3 16 16 3 3 17 17 6 6 18 18 7 7 19 19 5 5 20 20 5 5 21 21 10 10 23 23 11 11 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 5 5 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 10 11 1 3 1 3 1 2 1 2 8 16 8 16 9 17 9 17 13 20 13 20 14 21 14 21 12 18 12 18 12 19 12 19 9 22 9 22 8 22 8 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 4.0743 -177.2215 53.9046 -130.9809 164.5595 -14.1667 -0.5657 -179.2919 -19.0893 159.7225 160.6155 -20.5726 -179.443 0.906 0.8427 -178.8084 179.4953 -3.247 -0.8003 176.4574 175.804 -1.0198 0.686 -176.1378 -176.872 2.8619 -1.5308 178.2031 -0.2023 179.7154 179.4348 -0.6474 0.1173 179.4577 -177.1871 2.1533 -0.4906 179.957 179.5918 0.0394 0.5321 -179.915 -178.8064 0.7465 0.6007 -179.0194 177.4107 -2.2094 1.1018 -179.5461 -178.6247 0.7273 -1.0508 179.7891 178.5672 -0.5929 0.2038 179.3639 -179.1454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433380 0.000000 2.405784 2.453387 0.000000 1.301169 1.420345 1.494420 0.000000 1.422402 2.978445 3.766081 2.422771 0.000000 2.999572 3.591354 1.402150 2.504886 4.376589 0.000000 3.519887 2.988301 1.402753 2.509248 4.791419 2.433161 0.000000 4.338256 4.754940 2.420470 3.787455 5.738068 1.397782 2.802002 0.000000 4.710705 4.319257 2.420340 3.789770 6.058271 2.801811 1.397130 2.423924 0.000000 2.479078 3.208328 4.523334 3.122452 1.408725 5.415516 5.251573 6.733590 6.601948 0.000000 2.420746 4.111100 4.727927 3.510785 1.410214 4.998564 5.920872 6.353167 7.098099 2.443026 0.000000 5.041514 5.048275 2.793624 4.288040 6.457449 2.423407 2.423521 1.398526 1.399187 7.244004 7.283818 0.000000 3.740000 4.432759 5.895099 4.468078 2.422997 6.718753 6.644352 8.060530 7.997842 1.396113 2.804474 8.624913 0.000000 3.700215 5.114940 6.049853 4.742568 2.422121 6.388276 7.178411 7.746444 8.406593 2.803412 1.394178 8.656217 2.421457 0.000000 4.218493 5.251690 6.546692 5.133964 2.799379 7.137282 7.493457 8.507433 8.806276 2.425719 2.426502 9.256338 1.397964 1.400160 0.000000 2.833111 3.861172 2.163723 2.709204 4.057700 1.091040 3.419858 2.165553 3.892623 5.281381 4.386214 3.414629 6.473169 5.770479 6.683480 0.000000 3.752460 2.806158 2.165964 2.719547 4.822958 3.420622 1.090322 3.892212 2.162207 4.984211 6.096336 3.412837 6.340633 7.238007 7.347779 4.318854 0.000000 5.054903 5.673515 3.407655 4.660267 6.405687 2.157140 3.891014 1.089038 3.410861 7.515000 6.830856 2.160344 8.791807 8.218122 9.105747 2.492039 4.981182 0.000000 5.616898 5.016542 3.407760 4.664100 6.910596 3.890679 2.156819 3.410333 1.088902 7.305001 8.030263 2.160362 8.690078 9.300960 9.598252 4.981423 2.488156 4.309673 0.000000 2.726623 2.906828 4.293368 3.010039 2.169209 5.393858 4.745072 6.622202 6.106380 1.087924 3.428824 6.925407 2.160666 3.891126 3.412433 5.478992 4.288754 7.508330 6.686531 0.000000 2.625183 4.480044 4.658797 3.682103 2.166775 4.617719 5.971839 5.911083 7.015325 3.426434 1.088357 6.991031 3.892678 2.163938 3.416750 3.824265 6.334178 6.236809 8.017732 4.324402 0.000000 6.107442 6.107321 3.882723 5.377138 7.527121 3.409593 3.409425 2.159553 2.159917 8.317973 8.321996 1.089100 9.699196 9.700851 10.325069 4.313925 4.311255 2.487844 2.487366 7.981496 7.981217 0.000000 4.626247 5.001502 6.622014 5.216236 3.410180 7.566331 7.208968 8.877714 8.575313 2.153740 3.893751 9.325613 1.089304 3.408566 2.158457 7.414629 6.758499 9.668240 9.170798 2.484452 4.981914 10.392719 0.000000 4.570751 6.050489 6.867646 5.632251 3.410236 7.040974 8.070266 8.367927 9.246665 3.892781 2.152735 9.379351 3.407565 1.089385 2.159341 6.300900 8.208319 8.727015 10.182985 4.980462 2.491001 10.397860 4.306599 0.000000 5.305120 6.251067 7.630214 6.208054 3.886378 8.216184 8.559819 9.587325 9.881309 3.409738 3.409247 10.343228 2.159033 2.159788 1.087000 7.735653 8.375810 10.168377 10.657689 4.309274 4.313062 11.411685 2.486556 2.485117 0.000000 3.276188 1.009179 2.597898 2.090616 3.937885 3.657421 2.901815 4.643294 4.077554 4.200740 4.979365 4.814385 5.382046 6.000354 6.175375 4.051037 2.758284 5.562570 4.709102 3.856210 5.236963 5.814319 5.907802 6.886849 7.152200 0.000000 2.687368 1.011425 3.364169 2.091434 2.726209 4.387182 3.991114 5.631034 5.329324 2.765125 3.744835 6.023267 3.791426 4.545309 4.568176 4.464930 3.749521 6.489238 6.019856 2.632859 4.260750 7.087753 4.336977 5.476294 5.506055 1.686697 0.000000 1.9624089 0.2700310 0.2478623 -9.90843 -9.90771 -9.90736 -9.90650 -9.90604 -9.89747 -9.89609 -9.89407 -9.89177 -9.89153 -0.88012 -0.80864 -0.78729 -0.76398 -0.69880 -0.68339 -0.67282 -0.66308 -0.58873 -0.55437 -0.54653 -0.53795 -0.51354 -0.48738 -0.47980 -0.46022 -0.43185 -0.41159 -0.40922 -0.40070 -0.38563 -0.38016 -0.37537 -0.37002 -0.34734 -0.33082 -0.31620 -0.31416 -0.30722 -0.30291 -0.29749 -0.24756 -0.23379 -0.23113 -0.22251 -0.21019 -0.17590 -0.05684 -0.03932 -0.02898 -0.02455 0.01054 0.06700 0.09562 0.09753 0.10739 0.11584 0.11772 0.13224 0.14041 0.14161 0.14413 0.14915 0.15508 0.16300 0.17207 0.18932 0.20187 0.20673 0.21128 0.22860 0.23981 0.25391 0.25698 0.26710 0.27282 0.27885 0.28815 0.29261 0.29941 0.32725 0.32920 0.33364 0.33590 0.34925 0.35811 0.36007 0.36516 0.36926 0.37310 0.37967 0.38513 0.38784 0.39705 0.39887 0.41425 0.41471 0.42072 0.42312 0.42846 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01646 -13.97846 -9.98096 -9.93108 -9.91763 -9.90843 -9.90771 -9.90736 -9.90650 -9.90604 -9.89747 -9.89609 -9.89407 -9.89177 -9.89153 -0.88012 -0.80864 -0.78729 -0.76398 -0.69880 -0.68339 -0.67282 -0.66308 -0.58873 -0.55437 -0.54653 -0.53795 -0.51354 -0.48738 -0.47980 -0.46022 -0.43185 -0.41159 -0.40922 -0.40070 -0.38563 -0.38016 -0.37537 -0.37002 -0.34734 -0.33082 -0.31620 -0.31416 -0.30722 -0.30291 -0.29749 -0.24756 -0.23379 -0.23113 -0.22251 -0.21019 -0.17590 -0.05684 -0.03932 -0.02898 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AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406474 0.000000 2.422533 2.461165 0.000000 1.319466 1.394277 1.497783 0.000000 1.416025 2.901476 3.763017 2.410621 0.000000 2.840942 3.726453 1.419410 2.511881 4.247765 0.000000 3.706015 2.911463 1.420592 2.554659 4.939345 2.446983 0.000000 4.242386 4.895387 2.455717 3.813736 5.651047 1.409121 2.823406 0.000000 4.866962 4.311499 2.459285 3.845324 6.190618 2.824669 1.412836 2.445596 0.000000 2.500102 3.127170 4.512974 3.104331 1.429269 5.254013 5.440982 6.620154 6.772677 0.000000 2.441253 4.056284 4.779332 3.544465 1.425074 4.983052 6.061881 6.358544 7.237741 2.451656 0.000000 5.086795 5.135757 2.843094 4.340447 6.493398 2.449913 2.449702 1.416115 1.413294 7.284715 7.368898 0.000000 3.779241 4.352223 5.903981 4.467351 2.467121 6.595843 6.832087 7.977151 8.176777 1.412305 2.824052 8.685682 0.000000 3.739018 5.050171 6.105328 4.777504 2.463074 6.381390 7.329269 7.761031 8.560220 2.824105 1.409606 8.753522 2.441121 0.000000 4.272036 5.182848 6.591207 5.162115 2.858270 7.087518 7.672497 8.487781 8.985080 2.455483 2.455306 9.350029 1.414199 1.416564 0.000000 2.478361 4.016040 2.158661 2.674403 3.772665 1.094117 3.426397 2.191707 3.918386 4.947704 4.268857 3.452204 6.191671 5.666124 6.505235 0.000000 4.060233 2.629412 2.192596 2.795732 5.091298 3.447427 1.096704 3.919101 2.167042 5.335578 6.314435 3.434724 6.672420 7.469079 7.634578 4.337407 0.000000 4.891099 5.852849 3.445875 4.683463 6.254741 2.172362 3.919015 1.095614 3.439206 7.321391 6.791175 2.180791 8.629273 8.186133 9.022242 2.528372 5.014611 0.000000 5.831723 4.969368 3.449386 4.727665 7.102316 3.920236 2.175696 3.440170 1.095653 7.561347 8.206380 2.179148 8.951348 9.495525 9.838174 5.013846 2.486946 4.347036 0.000000 2.749756 2.860605 4.265188 2.986289 2.188457 5.179420 4.969135 6.462099 6.298072 1.096809 3.446332 6.948771 2.177883 3.920028 3.446388 5.078010 4.729207 7.255414 6.989245 0.000000 2.634575 4.444657 4.727304 3.729740 2.169991 4.660478 6.086425 5.959587 7.132581 3.437638 1.094935 7.083217 3.918705 2.185807 3.452629 3.816526 6.499305 6.259934 8.153410 4.342686 0.000000 6.156518 6.206498 3.938783 5.436085 7.567943 3.442946 3.442722 2.183864 2.180054 8.366032 8.410598 1.095692 9.767462 9.803211 10.425456 4.362287 4.336836 2.515406 2.512007 8.012941 8.075022 0.000000 4.666551 4.923587 6.616687 5.207045 3.455954 7.414871 7.402647 8.766035 8.759004 2.172095 3.920400 9.373172 1.096523 3.437433 2.179743 7.096824 7.114485 9.467983 9.451743 2.498254 5.014884 10.448322 0.000000 4.609705 5.991852 6.935012 5.676020 3.451426 7.074634 8.205920 8.415589 9.389264 3.920333 2.169997 9.486343 3.436448 1.096248 2.180974 6.268945 8.406235 8.742016 10.354470 5.016126 2.513550 10.509446 4.346579 0.000000 5.367111 6.186262 7.681124 6.242343 3.953611 8.179027 8.741562 9.578076 10.065796 3.448405 3.447783 10.445026 2.183616 2.185748 1.095343 7.576633 8.662119 10.095819 10.903724 4.350990 4.359819 11.520612 2.516402 2.517580 0.000000 3.298548 1.016590 2.639422 2.103809 3.901981 3.982515 2.621526 4.950397 3.943550 4.106659 4.993998 4.939557 5.282496 5.986063 6.118986 4.478888 2.120222 5.969692 4.441796 3.753442 5.297987 5.952280 5.780308 6.891524 7.092167 0.000000 2.654472 1.019583 3.396501 2.090953 2.610804 4.567302 3.924175 5.814652 5.328299 2.554456 3.687362 6.135874 3.588268 4.453295 4.422744 4.685213 3.569519 6.725355 5.965528 2.424995 4.263635 7.212931 4.116957 5.413270 5.365208 1.748870 0.000000 1.9888557 0.2664369 0.2434319 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= 170 170 170 170 170 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 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= 6555 NPrTT= 33762 LenC2= 5902 LenP2D= 19909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.010216359194 -611.077868292126 -0.067651932933 -611.210250001400 -0.132381709274 -610.839519661542 0.370730339858 -611.210317278854 -0.370797617312 -611.252684630321 -0.042367351467 -611.253056039644 -0.000371409323 -611.253108574085 -0.000052534441 -611.253111591482 -0.000003017397 -611.253065802714 0.000045788768 -611.253065854776 -0.000000052061 -611.253065915715 -0.000000060940 -611.253065954970 -0.000000039255 -611.253065968380 -0.000000013410 -611.253065968597 -0.000000000216 -611.253065968619 -0.000000000022 -611.253065968613 0.000000000005 -611.253065969 17 6.086077976439e+02 -3.139699905265e+03 1.060413276132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71793097e-01 7.21371981e-01 -9.01345104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006825194 -0.008486260 -0.000999946 -0.000258877 -0.014416253 0.003511333 0.013763115 0.003420164 -0.001539538 -0.001787353 0.014273413 -0.002374552 -0.021986366 -0.002637705 -0.002231120 0.004022111 -0.007602208 -0.001807406 0.001065054 0.008769176 -0.000960804 -0.001999287 -0.009492135 -0.002673314 -0.006867635 0.006846276 0.004296889 -0.002619559 0.005301120 0.001641880 -0.001260017 -0.004336786 -0.000617008 -0.011318066 -0.001273579 0.001614461 0.005041035 0.008702313 0.003444304 0.005620942 -0.007734766 -0.004735289 0.011670957 0.000449258 0.000166853 0.002669490 -0.000528954 -0.000705441 0.001905671 0.002845661 0.000604819 -0.001791901 -0.003915980 -0.001285474 -0.002950629 0.003017687 0.002076818 -0.003403587 0.003461376 0.002037143 -0.003476955 -0.002521630 -0.000460494 -0.004513615 -0.000859006 0.000548441 0.002280859 0.003843824 0.001764866 0.002478918 -0.003568796 -0.001634754 0.005900487 0.000226113 0.000330153 -0.011656909 0.003924644 -0.002620206 0.012646924 0.002293035 0.002607387 0.021986366 0.005789614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.262091330175 -611.262108106236 -0.000016776060 -611.262107949843 0.000000156392 -611.262108151949 -0.000000202105 -611.262108170119 -0.000000018171 -611.262108172739 -0.000000002619 -611.262108172870 -0.000000000131 -611.262108172880 -0.000000000009 -611.262108172867 0.000000000013 -611.262108173 9 6.080536259814e+02 -3.130047092282e+03 1.055889686305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019330 -13.978084 -9.985126 -9.934096 -9.923709 -9.916507 -9.913776 -9.913111 -9.910319 -9.906091 -9.902044 -9.900200 -9.898297 -9.896316 -9.894406 -0.881981 -0.805459 -0.781162 -0.756590 -0.696490 -0.680310 -0.667717 -0.659005 -0.588934 -0.554889 -0.544340 -0.535208 -0.513516 -0.496824 -0.477209 -0.458171 -0.432590 -0.413834 -0.403569 -0.396933 -0.384542 -0.378147 -0.376486 -0.366081 -0.354444 -0.327388 -0.316677 -0.312756 -0.309147 -0.303868 -0.296272 -0.249767 -0.232210 -0.231608 -0.220210 -0.207034 -0.175593 -0.070927 -0.043111 -0.032352 -0.023220 0.019305 0.058504 0.091789 0.100077 0.106448 0.112431 0.116532 0.129349 0.136513 0.138550 0.146233 0.151149 0.157542 0.166224 0.169565 0.193765 0.200576 0.202017 0.211458 0.227554 0.237439 0.252476 0.257129 0.266271 0.268956 0.275204 0.283633 0.293002 0.303364 0.313276 0.331199 0.334359 0.344423 0.344606 0.354463 0.356480 0.362768 0.368001 0.370193 0.379410 0.383109 0.393040 0.394604 0.395508 0.403547 0.409824 0.413926 0.417811 0.424542 0.430024 0.437766 0.453297 0.459350 0.464182 0.473983 0.485377 0.492463 0.504344 0.533123 0.559500 0.567249 0.587936 0.607253 0.619412 0.621946 0.625433 0.638529 0.645622 0.660478 0.666882 0.687550 0.696681 0.709170 0.722926 0.790864 0.809291 0.874568 0.901084 0.912340 0.914615 0.930408 0.949717 0.959490 0.965429 0.996062 1.000787 1.022363 1.040071 1.044422 1.094246 1.119657 1.136205 1.157630 1.173866 1.207415 1.245812 1.269795 1.300521 1.324881 1.420652 1.477876 1.489156 1.511417 22.274558 22.355941 22.505579 22.544109 22.552724 22.562912 22.597115 22.638705 22.668464 22.676367 22.683401 22.771563 22.776160 31.476317 31.590103 22.046121 22.045273 15.957379 15.956365 15.953960 15.954858 15.955835 15.956252 15.955753 15.954324 15.956172 15.956212 15.954901 15.956349 15.954916 1.852368 1.929718 1.518226 1.590641 1.623702 1.612135 1.604823 1.711143 1.638446 1.448001 1.476009 1.528094 1.562993 1.271219 1.320091 1.132210 1.315510 1.415311 1.374697 1.393139 1.311148 1.230475 1.293058 1.195574 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2.704391 2.630464 2.725474 2.797232 2.712793 3.414975 3.131919 2.944062 3.881753 57.411185 57.408624 57.410518 57.408302 57.406542 57.405790 57.401077 57.391138 57.391660 57.395965 57.395967 57.380771 57.380621 80.072625 80.068450 6.080536259814D+02 PT1246S Sun Nov 5 14:29:37 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.092243 -0.615474 0.323262 0.015847 0.276125 -0.383346 -0.411496 -0.223296 -0.219743 -0.408787 -0.401814 -0.235218 -0.211874 -0.203622 -0.262254 0.258196 0.260861 0.232885 0.232274 0.263723 0.252884 0.233493 0.227205 0.227740 0.230206 0.312159 0.322307 0.00000 -9.91651 -9.91378 -9.91311 -9.91032 -9.90609 -9.90204 -9.90020 -9.89830 -9.89632 -9.89441 -0.88198 -0.80546 -0.78116 -0.75659 -0.69649 -0.68031 -0.66772 -0.65900 -0.58893 -0.55489 -0.54434 -0.53521 -0.51352 -0.49682 -0.47721 -0.45817 -0.43259 -0.41383 -0.40357 -0.39693 -0.38454 -0.37815 -0.37649 -0.36608 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15958 0.83049 0.86430 0.75895 0.93436 1.07853 0.95786 -0.04807 0.27543 0.32307 1.15908 0.83132 0.81804 0.74793 0.99590 1.00507 1.14666 0.22804 0.25847 0.46972 1.17436 0.81388 0.75611 0.46054 0.89029 0.92845 0.78335 -0.09976 -0.23245 0.22274 1.17446 0.81407 0.77773 0.31546 0.92824 0.82149 0.78307 -0.00480 0.09696 0.18134 1.17441 0.81406 0.76362 0.38649 0.85117 0.88568 0.83325 -0.08527 0.01774 0.10067 1.17440 0.81400 0.75627 0.56382 0.94050 0.93073 0.73457 0.08411 0.14411 0.21784 1.17438 0.81405 0.74955 0.55408 0.91828 0.92996 0.76517 0.04834 0.16009 0.25483 1.17441 0.81414 0.75520 0.52548 0.91592 0.93784 0.75133 -0.02580 0.12984 0.24793 1.17441 0.81414 0.75517 0.52435 0.92160 0.92738 0.75598 0.06527 0.05828 0.24403 1.17436 0.81409 0.74743 0.54357 0.91935 0.86861 0.83347 0.06532 0.21739 0.23324 1.17439 0.81407 0.75251 0.54623 0.91679 0.87721 0.81713 0.05863 0.20258 0.23041 1.17443 0.81416 0.75778 0.52420 0.93816 0.91184 0.74770 0.14119 -0.02041 0.24244 1.17443 0.81414 0.75577 0.52010 0.91538 0.87381 0.81065 0.00595 0.14653 0.19496 1.17443 0.81416 0.75658 0.51508 0.91972 0.87408 0.80652 0.01642 0.12849 0.19781 1.17440 0.81420 0.75242 0.53089 0.93355 0.86165 0.81283 0.14794 0.06489 0.16759 0.50974 0.21050 0.51723 0.26142 0.51566 0.25453 0.51605 0.25661 0.51530 0.22314 0.51384 0.23923 0.51564 0.25367 0.51639 0.26135 0.51634 0.26043 0.51605 0.25768 0.49372 0.19002 0.48816 0.16556 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.134509 -0.660222 0.302488 0.111984 0.258165 -0.360344 -0.368738 -0.226290 -0.240624 -0.416829 -0.389971 -0.231498 -0.211731 -0.203287 -0.260353 0.279765 0.221348 0.229811 0.227346 0.261560 0.246926 0.230693 0.222261 0.223236 0.226270 0.316258 0.346288 0.00000 -5.12012399e-01 9.86394759e-01 -5.31283990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3014 2.5072 -1.3504 3.1310 -74.8271 -76.4708 -91.7133 0.4935 -0.9338 1.0024 6.1767 4.5329 -10.7096 0.4935 -0.9338 1.0024 -25.2181 4.0547 11.2544 -13.2308 -2.3588 7.9471 6.9302 3.3999 -6.7780 14.5988 -4528.2095 -617.7534 -220.8583 40.6708 -38.6261 36.6920 -35.8637 5.1127 -28.0338 -881.2099 -970.5035 -138.4987 42.3854 -5.5602 11.9607 0 -611.2621082 3.851E-9 2.114E-5 4.5921991,3.3701082,-7.9623073,0.3668779,-0.6942227,0.7452449 C01 [X(C13H12N2)] -0.5120124 0.9863948 -0.531284 @ -0.000008052 0.000019751 -0.000050056 -0.000007406 -0.000011851 -0.000029823 -0.000018431 0.000048648 0.000030767 0.000027981 0.000031277 0.000097099 0.000007321 -0.000010332 0.000000319 -0.000021573 -0.000022961 -0.000061480 0.000044183 -0.000003736 -0.000033999 0.000023127 -0.000017532 0.000021156 -0.000034190 -0.000045820 0.000010424 0.000004383 -0.000005087 -0.000006101 0.000024915 0.000013794 0.000000325 -0.000005949 0.000025977 0.000000366 -0.000008740 0.000001925 0.000002012 0.000001380 -0.000010591 0.000012578 -0.000008641 0.000005926 -0.000006634 -0.000005379 0.000003911 0.000010006 0.000013658 -0.000002775 -0.000009483 -0.000001328 -0.000001469 -0.000011554 0.000007616 0.000000278 0.000002580 -0.000002560 0.000002215 0.000012923 -0.000001859 0.000002961 0.000000100 0.000001670 -0.000009866 -0.000010994 -0.000005125 -0.000004446 0.000004954 0.000002388 0.000011936 -0.000004282 -0.000000568 0.000000921 0.000004001 -0.000004118 -0.000020958 0.000004984 -0.000024705 -0.000002094 0.000009811 184.15249999999997 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000200127 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19678.inp" -scrdir="/scratch/" chk=000200127-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200127 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000085 0.000029 0.027027 0.010335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.8417076428 174 408 174 52 52 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 0 184.15249999999997 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406473 0.000000 2.422533 2.461164 0.000000 1.319466 1.394277 1.497783 0.000000 1.416025 2.901476 3.763017 2.410621 0.000000 2.840943 3.726453 1.419410 2.511881 4.247766 0.000000 3.706015 2.911463 1.420592 2.554659 4.939345 2.446983 0.000000 4.242386 4.895386 2.455718 3.813736 5.651047 1.409120 2.823406 0.000000 4.866962 4.311499 2.459284 3.845324 6.190618 2.824668 1.412836 2.445595 0.000000 2.500102 3.127170 4.512974 3.104331 1.429268 5.254013 5.440982 6.620154 6.772677 0.000000 2.441252 4.056284 4.779332 3.544465 1.425074 4.983053 6.061881 6.358544 7.237741 2.451656 0.000000 5.086795 5.135756 2.843093 4.340447 6.493398 2.449912 2.449702 1.416115 1.413293 7.284715 7.368897 0.000000 3.779241 4.352223 5.903981 4.467351 2.467121 6.595844 6.832086 7.977151 8.176777 1.412305 2.824053 8.685682 0.000000 3.739018 5.050171 6.105328 4.777504 2.463073 6.381390 7.329268 7.761030 8.560219 2.824105 1.409605 8.753521 2.441121 0.000000 4.272035 5.182848 6.591206 5.162114 2.858269 7.087518 7.672496 8.487781 8.985080 2.455483 2.455305 9.350029 1.414200 1.416564 0.000000 2.478361 4.016039 2.158662 2.674402 3.772666 1.094117 3.426397 2.191707 3.918385 4.947704 4.268856 3.452204 6.191671 5.666124 6.505234 0.000000 4.060233 2.629412 2.192596 2.795732 5.091298 3.447427 1.096703 3.919101 2.167042 5.335578 6.314435 3.434723 6.672420 7.469079 7.634578 4.337407 0.000000 4.891100 5.852848 3.445875 4.683463 6.254741 2.172361 3.919015 1.095613 3.439205 7.321391 6.791175 2.180791 8.629274 8.186133 9.022241 2.528372 5.014611 0.000000 5.831724 4.969368 3.449386 4.727665 7.102317 3.920236 2.175697 3.440170 1.095654 7.561348 8.206381 2.179148 8.951348 9.495525 9.838174 5.013846 2.486946 4.347035 0.000000 2.749756 2.860605 4.265189 2.986289 2.188457 5.179420 4.969135 6.462099 6.298072 1.096810 3.446333 6.948771 2.177883 3.920028 3.446388 5.078010 4.729207 7.255414 6.989246 0.000000 2.634574 4.444657 4.727305 3.729740 2.169991 4.660478 6.086425 5.959587 7.132580 3.437639 1.094936 7.083217 3.918705 2.185807 3.452629 3.816526 6.499305 6.259935 8.153410 4.342686 0.000000 6.156518 6.206497 3.938783 5.436085 7.567943 3.442945 3.442722 2.183863 2.180053 8.366031 8.410597 1.095692 9.767462 9.803210 10.425455 4.362287 4.336836 2.515405 2.512007 8.012940 8.075022 0.000000 4.666551 4.923588 6.616687 5.207045 3.455954 7.414871 7.402647 8.766035 8.759004 2.172096 3.920400 9.373172 1.096523 3.437433 2.179743 7.096824 7.114485 9.467983 9.451743 2.498254 5.014885 10.448322 0.000000 4.609705 5.991852 6.935013 5.676020 3.451425 7.074635 8.205919 8.415589 9.389263 3.920332 2.169997 9.486342 3.436448 1.096248 2.180974 6.268944 8.406235 8.742016 10.354470 5.016126 2.513550 10.509445 4.346579 0.000000 5.367111 6.186262 7.681125 6.242343 3.953611 8.179027 8.741562 9.578076 10.065796 3.448405 3.447783 10.445025 2.183616 2.185749 1.095343 7.576632 8.662119 10.095819 10.903725 4.350990 4.359819 11.520612 2.516402 2.517580 0.000000 3.298548 1.016590 2.639423 2.103809 3.901981 3.982516 2.621526 4.950398 3.943550 4.106658 4.993998 4.939557 5.282495 5.986062 6.118986 4.478889 2.120223 5.969692 4.441797 3.753441 5.297988 5.952281 5.780308 6.891524 7.092167 0.000000 2.654472 1.019583 3.396502 2.090953 2.610804 4.567303 3.924174 5.814652 5.328299 2.554456 3.687362 6.135874 3.588268 4.453295 4.422744 4.685213 3.569519 6.725355 5.965528 2.424995 4.263635 7.212930 4.116958 5.413271 5.365208 1.748870 0.000000 C13H12N2 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 0 184.15249999999997 AuxInfo=1/0/N:12,15,8,9,13,14,6,7,10,11,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:27N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s1;s3;s3;s6;s7;s5;s5;s8s9;s10;s11;s13s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9888558 0.2664370 0.2434319 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= 6555 NPrTT= 33762 LenC2= 5902 LenP2D= 19909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.033624220799 -611.115890822565 -0.082266601766 -611.210671456333 -0.094780633768 -610.729900193856 0.480771262477 -611.203284814799 -0.473384620944 -611.261664042847 -0.058379228047 -611.262065106578 -0.000401063731 -611.262128687753 -0.000063581175 -611.262139002180 -0.000010314426 -611.262096195390 0.000042806790 -611.262096029761 0.000000165629 -611.262096360365 -0.000000330604 -611.262096411129 -0.000000050765 -611.262096437952 -0.000000026822 -611.262096438206 -0.000000000254 -611.262096438303 -0.000000000098 -611.262096438283 0.000000000020 -611.262096438 17 6.080537398933e+02 -3.130047486959e+03 1.055889942985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. 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= 15225 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= 7.55D-15 1.19D-09 XBig12= 6.47D+02 1.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 8.74D+01 2.35D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 4.52D-01 6.96D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 1.52D-04 9.48D-04. 60 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 3.53D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 2.91D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 9.90D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.960 4.680 146.240 1.502 5.667 74.802 470.513 20.156 325.157 1.551 12.489 124.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.900S Sun Nov 5 14:34:56 2017 -14.01934 -13.97808 -9.98513 -9.93409 -9.92370 -9.91650 -9.91377 -9.91311 -9.91032 -9.90608 -9.90204 -9.90020 -9.89829 -9.89631 -9.89440 -0.88198 -0.80546 -0.78116 -0.75659 -0.69649 -0.68031 -0.66771 -0.65900 -0.58893 -0.55489 -0.54434 -0.53521 -0.51352 -0.49683 -0.47721 -0.45817 -0.43259 -0.41383 -0.40357 -0.39693 -0.38454 -0.37815 -0.37648 -0.36608 -0.35444 -0.32738 -0.31667 -0.31275 -0.30914 -0.30387 -0.29627 -0.24976 -0.23221 -0.23161 -0.22021 -0.20703 -0.17559 -0.07092 -0.04311 -0.03235 -0.02322 0.01931 0.05851 0.09180 0.10008 0.10645 0.11243 0.11654 0.12935 0.13652 0.13855 0.14623 0.15117 0.15755 0.16623 0.16958 0.19378 0.20061 0.20204 0.21146 0.22755 0.23744 0.25248 0.25720 0.26633 0.26898 0.27524 0.28366 0.29303 0.30340 0.31326 0.33119 0.33435 0.34443 0.34459 0.35447 0.35648 0.36280 0.36800 0.37019 0.37939 0.38312 0.39305 0.39461 0.39556 0.40353 0.40985 0.41393 0.41782 0.42454 0.43005 0.43778 0.45333 0.45935 0.46418 0.47400 0.48539 0.49246 0.50439 0.53315 0.55950 0.56725 0.58792 0.60728 0.61943 0.62195 0.62544 0.63854 0.64566 0.66044 0.66686 0.68755 0.69669 0.70917 0.72293 0.79086 0.80932 0.87459 0.90109 0.91235 0.91462 0.93042 0.94973 0.95949 0.96548 0.99609 1.00082 1.02234 1.04011 1.04444 1.09426 1.11970 1.13621 1.15764 1.17387 1.20744 1.24582 1.26983 1.30054 1.32488 1.42064 1.47789 1.48916 1.51144 22.27456 22.35595 22.50558 22.54412 22.55273 22.56292 22.59712 22.63871 22.66847 22.67638 22.68341 22.77157 22.77617 31.47631 31.59011 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.134602 -0.660282 0.302603 0.112056 0.258236 -0.360484 -0.368755 -0.226262 -0.240597 -0.416821 -0.389998 -0.231539 -0.211737 -0.203271 -0.260319 0.279794 0.221352 0.229785 0.227343 0.261548 0.246925 0.230701 0.222255 0.223234 0.226250 0.316283 0.346303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.134602 0.002304 0.302603 0.112056 0.258236 -0.080690 -0.147403 0.003523 -0.013254 -0.155273 -0.143074 -0.000838 0.010518 0.019963 -0.034069 0.00000 -5.27869082e-01 -9.17953817e-01 6.29680084e-01 2.71959985e+02 4.68034759e+00 1.46239924e+02 1.50210476e+00 5.66732238e+00 7.48020364e+01 -12.7732 -5.3573 -0.0007 -0.0007 -0.0004 2.7962 32.9129 48.7243 60.2604 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 32.8318 48.7116 60.2510 97.9321 150.8367 194.5406 257.9263 289.6644 360.1373 404.8614 406.0493 429.7031 456.6526 477.0947 516.7909 548.3079 560.1102 611.8562 615.9077 644.6784 672.6765 699.4617 700.8135 746.4325 780.8358 785.2038 799.3400 842.8575 855.2338 903.9106 933.3999 967.0511 981.4602 983.1215 984.1257 989.8701 1004.3085 1017.8505 1023.9491 1042.3669 1075.3095 1084.3650 1125.4829 1167.1833 1172.2911 1178.2295 1188.4481 1245.3728 1303.2606 1315.3617 1360.8231 1367.9012 1386.3797 1435.2650 1436.5265 1470.4205 1487.9950 1571.3933 1581.7338 1596.1463 1606.9527 1613.7423 1637.7084 3117.0700 3120.0114 3126.4821 3130.9086 3138.5708 3144.0485 3152.6101 3159.2661 3165.5720 3171.0260 3525.2413 3672.6760 3.7206 4.7038 4.8904 4.8548 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6.4996 6.5107 7.6550 8.7625 0.0604 0.1888 2.5341 3.6205 3.6708 0.7447 2.0222 0.8912 8.5884 0.4066 0.9755 74.3499 2.5124 64.6157 43.5473 17.3392 48.7646 1.6787 0.2172 7.5507 32.3594 19.5471 74.3334 42.3795 70.6731 12.8222 21.7870 1.7489 1.7336 5.4559 5.2374 0.5132 1.9771 1.3548 0.6058 0.0786 2.9460 14.3220 14.9633 23.9494 10.4803 14.3961 3.9681 0.5110 0.9785 3.8691 6.9473 43.4255 1.5825 6.0815 105.3790 4.5513 0.5782 14.3650 4.6976 31.6748 28.1713 10.4049 182.8331 180.7287 22.4908 0.8317 339.6662 9.0097 7.2894 2.8203 2.0157 23.4759 29.0203 31.8672 24.4367 24.1093 16.8957 20.3867 31.3658 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.01 -0.04 -0.05 -0.02 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 0.16 0.00 -0.01 -0.16 0.00 0.03 0.17 0.01 0.00 -0.15 0.02 -0.09 0.16 0.00 0.08 -0.16 0.00 0.02 0.02 0.02 -0.07 0.15 0.00 0.11 -0.16 0.01 0.03 -0.01 0.00 0.03 0.27 0.01 -0.02 -0.29 0.00 0.05 0.31 0.01 0.00 -0.28 0.03 -0.17 0.26 -0.01 0.13 -0.29 0.01 0.04 0.03 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