Gaussian 09 GINC-KIMIK2027 CBGUSER 000290966 EM64L-G09RevD.01 11-Apr-2018 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:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11865.inp" -scrdir="/scratch/" chk=000290966.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 000290966 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 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 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 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 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 2 6 9 3 5 13 4 8 7 10 14 15 16 7 17 18 11 19 20 21 22 12 23 12 24 25 1.4983 1.4091 1.4851 1.5194 1.5398 1.1244 1.4131 1.3993 1.4555 1.4065 1.097 1.0965 1.0927 1.3557 1.0945 1.084 1.3974 1.0884 1.1033 1.103 1.1017 1.3949 1.0875 1.3995 1.087 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 5 2 2 4 3 3 7 2 2 2 14 14 15 1 1 7 4 4 6 3 3 11 1 1 1 20 20 21 4 4 12 8 8 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 9 9 3 5 13 5 13 13 4 8 8 7 10 10 14 15 16 15 16 16 7 17 17 6 18 18 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 118.2286 114.8713 116.0471 110.9945 112.6679 105.5452 108.8761 109.4134 109.2601 120.5611 119.4872 119.917 118.9601 119.3862 121.6378 111.1391 110.8825 112.2914 106.7343 108.0177 107.5335 121.6963 116.4213 121.5679 120.4604 118.1242 121.3788 120.241 120.1313 119.6276 109.5193 109.627 113.6519 106.9966 108.5304 108.294 120.1873 119.6988 120.1131 119.9795 119.9789 120.0416 120.2853 119.8713 119.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 2 2 9 9 2 2 2 6 6 6 1 1 5 5 13 13 1 1 1 3 3 3 13 13 13 2 2 8 8 2 2 4 4 3 3 10 10 3 3 7 7 1 1 17 17 3 3 19 19 4 4 23 23 8 8 24 24 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 2 2 2 2 2 2 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 3 5 13 3 5 13 7 17 7 17 20 21 22 20 21 22 4 8 4 8 4 8 14 15 16 14 15 16 14 15 16 7 10 7 10 11 19 11 19 6 18 6 18 12 23 12 23 4 18 4 18 12 24 12 24 11 25 11 25 10 25 10 25 35.4328 -86.9661 153.8758 178.391 55.9921 -63.1661 -26.8387 159.5073 -169.3712 16.9749 162.5111 45.4018 -75.9306 -53.6994 -170.8087 67.8589 -24.5827 157.5614 99.9908 -77.8651 -140.6611 41.483 57.5051 176.0551 -63.6208 -66.0774 52.4726 172.7967 174.4791 -66.971 53.3531 4.2494 -177.1757 -177.904 0.671 177.4915 -2.6045 -0.3784 179.5256 7.7206 -174.4493 -170.821 7.0092 -0.4084 179.9151 178.127 -1.5495 3.7161 -174.0424 177.0444 -0.7141 -0.1819 179.764 179.9136 -0.1405 -0.1494 -179.943 179.5258 -0.2678 0.448 -179.7583 -179.4979 0.2958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4667 LenP2D= 16527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.04D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00248 0.00621 0.00926 0.01389 0.01521 0.01764 0.01992 0.02065 0.02076 0.02092 0.02108 0.02113 0.02130 0.02140 0.02254 0.05245 0.05417 0.05512 0.05659 0.06238 0.06929 0.07285 0.14382 0.15609 0.15756 0.15951 0.15982 0.15997 0.15999 0.15999 0.16000 0.16021 0.16037 0.16155 0.16261 0.17955 0.21943 0.22030 0.22527 0.23172 0.24107 0.24581 0.28511 0.29968 0.31212 0.31882 0.32906 0.33309 0.33343 0.33573 0.34065 0.34172 0.34298 0.34615 0.35001 0.35034 0.35120 0.35257 0.35655 0.36766 0.38261 0.41514 0.42429 0.44644 0.45791 0.45917 0.49686 0.52414 RFO step: Lambda=-6.42947325D-08. 1 2 0.00115283 0.00000087 0.00000284 0.00000275 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.81515 2.62473 2.76859 2.89220 2.94614 2.09602 2.70705 2.66429 2.75698 2.69116 2.08679 2.08712 2.08980 2.60812 2.07015 2.06507 2.67513 2.07503 2.08477 2.09168 2.09948 2.66430 2.07299 2.67574 2.07011 2.07157 2.07423 2.05338 2.12110 1.92683 1.93853 1.86826 1.92961 1.90860 1.89044 2.07643 2.10827 2.09507 2.07129 2.06935 2.14048 1.91986 1.91815 1.94721 1.88780 1.89865 1.89093 2.14003 2.02137 2.12095 2.08262 2.10270 2.09075 2.10935 2.08577 2.08795 1.91727 1.92029 1.97107 1.88118 1.88793 1.88355 2.11061 2.07732 2.09513 2.08413 2.09858 2.10046 2.09727 2.09254 2.09333 0.65103 -1.49589 2.72686 -2.76516 1.37112 -0.68932 -0.33914 2.84590 3.08811 -0.01003 3.00705 0.93879 -1.16694 -0.41693 -2.48518 1.69227 -0.57582 2.65437 1.57628 -1.47671 -2.62695 0.60325 1.08272 -3.12381 -1.02598 -1.06260 1.01406 3.11189 3.12967 -1.07685 1.02097 0.18972 -3.01904 -3.03979 0.03463 3.02167 -0.10360 -0.03038 3.12753 0.17624 -3.09350 -2.89530 0.11815 -0.01272 -3.13759 3.05889 -0.06598 -0.10765 -3.12199 2.98805 -0.02629 0.00346 -3.13194 3.12871 -0.00668 -0.01393 3.13907 3.11078 -0.01942 0.01872 -3.13427 -3.12907 0.00112 -0.00003 -0.00010 0.00004 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00019 0.00016 -0.00004 -0.00006 -0.00010 0.00006 0.00007 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00006 0.00001 0.00001 0.00016 -0.00040 -0.00005 -0.00022 0.00025 0.00002 -0.00011 -0.00004 0.00010 0.00018 -0.00018 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00028 0.00013 0.00007 0.00008 -0.00004 0.00006 -0.00029 0.00022 -0.00011 0.00007 0.00000 0.00005 -0.00003 -0.00002 -0.00003 0.00006 -0.00024 0.00016 -0.00003 0.00010 0.00006 -0.00010 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00020 -0.00008 -0.00035 -0.00115 -0.00103 -0.00131 0.00003 0.00008 0.00106 0.00111 0.00173 0.00152 0.00152 0.00080 0.00059 0.00058 0.00017 0.00034 0.00026 0.00043 0.00030 0.00047 0.00025 0.00018 0.00003 0.00043 0.00037 0.00021 0.00048 0.00041 0.00026 0.00000 0.00008 -0.00018 -0.00009 -0.00006 -0.00014 0.00010 0.00002 -0.00007 -0.00040 -0.00016 -0.00049 0.00003 0.00001 0.00012 0.00010 0.00004 0.00037 -0.00002 0.00030 -0.00005 0.00000 0.00004 0.00008 0.00002 0.00004 0.00005 0.00006 -0.00002 -0.00003 -0.00006 -0.00008 -0.00009 -0.00024 0.00001 0.00003 0.00012 0.00002 -0.00002 -0.00002 -0.00009 0.00005 -0.00007 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00009 0.00006 -0.00013 0.00018 0.00000 0.00001 -0.00009 -0.00006 -0.00004 -0.00003 0.00000 0.00004 0.00006 -0.00007 0.00001 -0.00006 0.00005 0.00003 0.00004 -0.00004 -0.00002 0.00006 0.00002 -0.00010 0.00002 0.00009 -0.00011 0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00001 -0.00005 0.00009 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00055 -0.00056 -0.00051 -0.00052 -0.00053 -0.00048 0.00014 0.00070 0.00007 0.00064 0.00056 0.00055 0.00047 0.00062 0.00062 0.00054 0.00048 0.00040 0.00055 0.00046 0.00040 0.00031 0.00010 0.00014 0.00017 -0.00007 -0.00003 0.00000 0.00008 0.00013 0.00015 0.00001 0.00009 0.00009 0.00018 0.00000 -0.00009 -0.00008 -0.00018 -0.00050 -0.00050 -0.00059 -0.00059 -0.00010 -0.00007 -0.00001 0.00002 0.00043 0.00041 -0.00017 -0.00018 -0.00010 -0.00011 0.00000 -0.00002 -0.00008 0.00002 -0.00011 -0.00001 0.00018 0.00008 0.00019 0.00009 -0.00003 -0.00021 0.00020 0.00018 0.00008 -0.00004 -0.00012 0.00004 -0.00001 0.00009 -0.00007 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00008 -0.00006 -0.00006 0.00002 0.00006 0.00000 0.00000 0.00025 -0.00032 -0.00016 -0.00004 0.00025 0.00003 -0.00019 -0.00010 0.00006 0.00015 -0.00018 0.00002 0.00010 -0.00008 -0.00001 -0.00001 -0.00023 0.00016 0.00011 0.00004 -0.00006 0.00012 -0.00027 0.00012 -0.00009 0.00016 -0.00011 0.00007 -0.00007 0.00000 -0.00003 0.00004 -0.00027 0.00017 -0.00008 0.00019 0.00008 -0.00013 0.00005 -0.00007 0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00075 -0.00064 -0.00087 -0.00166 -0.00156 -0.00179 0.00017 0.00078 0.00114 0.00175 0.00229 0.00208 0.00199 0.00142 0.00120 0.00111 0.00066 0.00074 0.00081 0.00089 0.00071 0.00078 0.00034 0.00032 0.00019 0.00036 0.00034 0.00021 0.00056 0.00054 0.00041 0.00000 0.00018 -0.00008 0.00009 -0.00006 -0.00023 0.00002 -0.00016 -0.00057 -0.00090 -0.00075 -0.00108 -0.00007 -0.00007 0.00011 0.00012 0.00047 0.00078 -0.00019 0.00012 -0.00014 -0.00011 0.00003 0.00007 -0.00005 0.00006 -0.00006 0.00005 0.00016 0.00005 0.00013 0.00002 2.81512 2.62452 2.76879 2.89238 2.94622 2.09598 2.70693 2.66433 2.75697 2.69125 2.08672 2.08715 2.08980 2.60815 2.07015 2.06506 2.67508 2.07505 2.08478 2.09159 2.09942 2.66424 2.07301 2.67580 2.07010 2.07158 2.07448 2.05306 2.12094 1.92679 1.93877 1.86829 1.92941 1.90850 1.89050 2.07658 2.10809 2.09510 2.07139 2.06926 2.14048 1.91985 1.91791 1.94737 1.88791 1.89869 1.89087 2.14015 2.02110 2.12107 2.08254 2.10286 2.09063 2.10942 2.08570 2.08796 1.91724 1.92033 1.97079 1.88134 1.88785 1.88374 2.11070 2.07719 2.09517 2.08406 2.09861 2.10051 2.09725 2.09253 2.09335 0.65028 -1.49653 2.72599 -2.76682 1.36956 -0.69111 -0.33897 2.84668 3.08925 -0.00828 3.00934 0.94087 -1.16495 -0.41551 -2.48398 1.69338 -0.57516 2.65511 1.57709 -1.47583 -2.62624 0.60403 1.08306 -3.12349 -1.02579 -1.06224 1.01440 3.11210 3.13023 -1.07631 1.02138 0.18972 -3.01887 -3.03988 0.03472 3.02161 -0.10384 -0.03036 3.12737 0.17567 -3.09440 -2.89604 0.11708 -0.01279 -3.13766 3.05900 -0.06587 -0.10718 -3.12122 2.98787 -0.02617 0.00332 -3.13205 3.12875 -0.00662 -0.01398 3.13912 3.11072 -0.01936 0.01888 -3.13422 -3.12895 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.006285 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472542e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 2 6 9 3 5 13 4 8 7 10 14 15 16 7 17 18 11 19 20 21 22 12 23 12 24 25 1.4897 1.3889 1.4651 1.5305 1.559 1.1092 1.4325 1.4099 1.4589 1.4241 1.1043 1.1045 1.1059 1.3802 1.0955 1.0928 1.4156 1.0981 1.1032 1.1069 1.111 1.4099 1.097 1.4159 1.0955 1.0962 -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 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 2 2 6 1 1 1 3 3 5 2 2 4 3 3 7 2 2 2 14 14 15 1 1 7 4 4 6 3 3 11 1 1 1 20 20 21 4 4 12 8 8 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 9 9 3 5 13 5 13 13 4 8 8 7 10 10 14 15 16 15 16 16 7 17 17 6 18 18 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 118.8446 117.6499 121.5303 110.3995 111.0694 107.0434 110.5584 109.3547 108.3143 118.9708 120.7951 120.0388 118.6762 118.5649 122.6407 109.9999 109.9017 111.5667 108.163 108.7847 108.3421 122.6149 115.8158 121.5212 119.3255 120.4758 119.7911 120.8568 119.5057 119.6309 109.8517 110.0246 112.9338 107.7834 108.1705 107.9192 120.9293 119.0218 120.0419 119.4118 120.2396 120.3476 120.1646 119.8934 119.9387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 2 2 9 9 2 2 2 6 6 6 1 1 5 5 13 13 1 1 1 3 3 3 13 13 13 2 2 8 8 2 2 4 4 3 3 10 10 3 3 7 7 1 1 17 17 3 3 19 19 4 4 23 23 8 8 24 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 2 2 2 2 2 2 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 3 5 13 3 5 13 7 17 7 17 20 21 22 20 21 22 4 8 4 8 4 8 14 15 16 14 15 16 14 15 16 7 10 7 10 11 19 11 19 6 18 6 18 12 23 12 23 4 18 4 18 12 24 12 24 11 25 11 25 10 25 10 37.301 -85.708 156.2374 -158.4317 78.5592 -39.4954 -19.4313 163.0583 176.9356 -0.5748 172.2912 53.789 -66.8605 -23.8883 -142.3906 96.9599 -32.9922 152.0843 90.3141 -84.6094 -150.513 34.5635 62.0351 -178.981 -58.7846 -60.8824 58.1015 178.298 179.3171 -61.699 58.4975 10.8699 -172.9784 -174.1673 1.9843 173.1288 -5.9361 -1.7407 179.1944 10.0976 -177.2444 -165.8882 6.7697 -0.7286 -179.7707 175.2615 -3.7806 -6.1681 -178.877 171.2028 -1.5061 0.1982 -179.4467 179.262 -0.3829 -0.7979 179.8552 178.2345 -1.1124 1.0728 -179.5806 -179.2827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498262 0.000000 2.486844 1.519356 0.000000 2.835558 2.547287 1.413114 0.000000 2.528626 1.539793 2.488606 3.421169 0.000000 1.409065 2.495469 2.832455 2.440709 3.313729 0.000000 2.414676 2.892203 2.471296 1.455533 3.708379 1.355675 0.000000 3.758257 2.521800 1.399300 2.434612 3.191287 4.228144 3.756138 0.000000 1.485055 2.514312 3.842159 4.299501 3.011776 2.455313 3.718587 5.000435 0.000000 4.229465 3.832313 2.434274 1.406500 4.595063 3.722888 2.498907 2.801234 5.701092 0.000000 4.888140 3.811099 2.424924 2.807919 4.424735 5.068581 4.262797 1.397372 6.238135 2.423498 0.000000 5.074451 4.319956 2.801433 2.428379 5.000129 4.863843 3.771084 2.421913 6.528996 1.394902 1.399502 0.000000 2.100508 1.124435 2.169905 3.379625 2.185759 3.348343 3.830976 2.709050 2.747332 4.550285 4.073295 4.822188 0.000000 2.784376 2.189250 2.794807 3.303783 1.097034 3.106617 3.374956 3.661247 3.323360 4.421355 4.692235 5.004138 3.107262 0.000000 3.475205 2.185590 2.681225 3.771204 1.096460 4.236904 4.391430 2.883259 4.040743 4.714538 4.041744 4.821898 2.573421 1.760226 0.000000 2.846219 2.200326 3.457634 4.399489 1.092715 3.810648 4.490091 4.135455 2.756611 5.638825 5.432443 6.067052 2.504854 1.771745 1.765829 0.000000 2.134488 3.451431 3.926289 3.448378 4.114163 1.094549 2.142314 5.321898 2.594730 4.630384 6.144110 5.854947 4.223757 3.808459 5.118240 4.417489 0.000000 3.402740 3.970586 3.438286 2.186546 4.680437 2.131463 1.083958 4.615793 4.585021 2.718181 4.882653 4.106710 4.912943 4.193343 5.339641 5.455483 2.493128 0.000000 4.118122 2.720845 2.161408 3.423001 3.198007 4.871945 4.630543 1.088396 5.139258 3.889602 2.154297 3.405933 2.533846 3.913246 2.680114 3.962103 5.942326 5.566953 0.000000 2.125462 3.434380 4.601548 4.839652 4.082105 2.690388 4.025005 5.816059 1.103310 6.199740 6.978660 7.139657 3.624018 4.292399 5.120793 3.847200 2.439996 4.733750 6.030394 0.000000 2.126558 2.668804 4.110256 4.852731 3.160979 3.376450 4.533027 5.046812 1.102951 6.227934 6.372612 6.872745 2.446379 3.775093 4.032179 2.710091 3.644957 5.481680 4.961240 1.773479 0.000000 2.175260 2.956047 4.300051 4.720482 2.887311 2.852875 4.075435 5.457910 1.101670 6.116052 6.693745 6.969012 3.367719 2.975112 3.945572 2.429626 2.859453 4.866086 5.582349 1.789846 1.786895 0.000000 4.856110 4.706772 3.420127 2.162504 5.441014 4.066269 2.724904 3.888701 6.296716 1.087473 3.409075 2.156491 5.488416 5.117226 5.645928 6.461426 4.796270 2.493982 4.977063 6.667660 6.941837 6.678902 0.000000 5.853763 4.677491 3.409045 3.894864 5.185775 6.128946 5.349628 2.156863 7.145857 3.407381 1.086963 2.159447 4.778085 5.530609 4.628762 6.141148 7.210662 5.953902 2.478573 7.919502 7.173123 7.601383 4.305339 0.000000 6.131751 5.408296 3.889906 3.414099 6.044275 5.829748 4.650511 3.407131 7.596144 2.154752 2.158585 1.088479 5.889785 5.996960 5.805739 7.119587 6.772904 4.804694 4.302287 8.173720 7.953879 8.030969 2.482625 2.485329 0.000000 1.9430977 0.7348460 0.5808959 -9.89893 -9.89099 -9.88993 -9.88853 -9.88738 -9.88040 -9.87453 -0.86222 -0.77588 -0.71231 -0.70555 -0.66179 -0.64292 -0.61288 -0.56560 -0.54678 -0.53334 -0.46394 -0.46157 -0.44644 -0.41072 -0.40594 -0.39653 -0.38481 -0.37222 -0.36424 -0.35572 -0.34462 -0.33850 -0.33200 -0.31891 -0.31136 -0.28529 -0.28119 -0.27439 -0.22331 -0.21232 -0.14672 -0.04036 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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 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 -14.01526 -9.94110 -9.92460 -9.92305 -9.89956 -9.89893 -9.89099 -9.88993 -9.88853 -9.88738 -9.88040 -9.87453 -0.86222 -0.77588 -0.71231 -0.70555 -0.66179 -0.64292 -0.61288 -0.56560 -0.54678 -0.53334 -0.46394 -0.46157 -0.44644 -0.41072 -0.40594 -0.39653 -0.38481 -0.37222 -0.36424 -0.35572 -0.34462 -0.33850 -0.33200 -0.31891 -0.31136 -0.28529 -0.28119 -0.27439 -0.22331 -0.21232 -0.14672 -0.04036 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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 1.15926 0.83106 0.82366 0.72990 0.92448 0.93998 1.18266 0.07621 0.06392 0.39310 1.17437 0.81402 0.72856 0.63922 0.85057 0.83004 0.90675 0.07229 0.07479 0.14384 1.17432 0.81379 0.75197 0.40989 0.89899 0.91935 0.79271 -0.11533 -0.18996 0.18077 1.17433 0.81383 0.75568 0.42681 0.93107 0.91221 0.77743 -0.10941 -0.21244 0.18650 1.17422 0.81427 0.72719 0.68302 0.92762 0.91600 0.88218 0.22121 0.24046 0.14501 1.17440 0.81413 0.76141 0.46055 0.96959 0.83396 0.78623 0.10453 0.05602 0.21755 1.17422 0.81409 0.73769 0.52816 0.90321 0.91465 0.85352 0.04683 0.19153 0.27086 1.17434 0.81401 0.75108 0.53154 0.92832 0.92933 0.78030 0.04866 0.21477 0.25549 1.17426 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AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489714 0.000000 2.480136 1.530487 0.000000 2.848188 2.553107 1.432512 0.000000 2.513902 1.559032 2.539443 3.377059 0.000000 1.388948 2.478885 2.831090 2.450650 3.275900 0.000000 2.429089 2.885188 2.487231 1.458931 3.619651 1.380160 0.000000 3.753190 2.557267 1.409881 2.462092 3.332293 4.228527 3.780558 0.000000 1.465075 2.528119 3.809358 4.308919 3.241138 2.490770 3.770203 4.933992 0.000000 4.259219 3.851135 2.455822 1.424102 4.563030 3.756636 2.529388 2.819705 5.712043 0.000000 4.910720 3.860196 2.457449 2.853392 4.536878 5.095952 4.309062 1.415616 6.194984 2.449270 0.000000 5.107923 4.359501 2.834179 2.465728 5.036276 4.900484 3.814632 2.444901 6.516773 1.409888 1.415942 0.000000 2.101925 1.109167 2.167450 3.415725 2.178894 3.337811 3.858800 2.708939 2.628363 4.600912 4.110643 4.878047 0.000000 2.787193 2.197193 2.793679 3.165980 1.104279 3.071449 3.207758 3.746235 3.685238 4.280545 4.731508 4.942536 3.097272 0.000000 3.464291 2.196062 2.769882 3.783590 1.104456 4.235760 4.360643 3.086490 4.201484 4.740913 4.217294 4.918421 2.522870 1.788749 0.000000 2.786340 2.218342 3.510336 4.346132 1.105875 3.706078 4.357643 4.300622 2.989961 5.606169 5.575117 6.120577 2.527774 1.796906 1.792066 0.000000 2.110558 3.437700 3.924252 3.457284 4.094264 1.095474 2.164676 5.317275 2.645258 4.664013 6.166012 5.888580 4.204057 3.821117 5.129963 4.312445 0.000000 3.409531 3.970612 3.481994 2.222578 4.581061 2.144230 1.092790 4.676198 4.634068 2.795984 4.973377 4.198354 4.950663 4.004537 5.311245 5.293147 2.495994 0.000000 4.101570 2.760163 2.172196 3.455164 3.408603 4.864432 4.655832 1.098059 5.043797 3.917760 2.178705 3.439431 2.502744 4.081567 2.962513 4.214120 5.927199 5.625622 0.000000 2.112172 3.455143 4.547590 4.779989 4.212874 2.610848 3.969438 5.747712 1.103215 6.139564 6.915237 7.077760 3.634597 4.483033 5.223774 3.976424 2.329237 4.645084 5.962331 0.000000 2.117115 2.762202 4.015984 4.759692 3.655828 3.322790 4.479060 4.904746 1.106867 6.102535 6.215098 6.722903 2.399840 4.339766 4.431621 3.390274 3.594242 5.411032 4.821514 1.785537 0.000000 2.156220 2.903730 4.347315 4.904969 3.059253 3.103102 4.355023 5.443254 1.110999 6.328136 6.751973 7.121969 3.030472 3.481963 4.024478 2.462977 3.181126 5.191319 5.467133 1.793277 1.793373 0.000000 4.896144 4.726943 3.448617 2.178810 5.380318 4.111409 2.757310 3.916544 6.330951 1.096977 3.443292 2.177089 5.551139 4.935517 5.646597 6.388003 4.843407 2.574745 5.014601 6.611316 6.824740 6.954188 0.000000 5.879428 4.736523 3.448139 3.948833 5.332604 6.160203 5.404035 2.183104 7.090996 3.443115 1.095453 2.184554 4.817804 5.610065 4.842711 6.331614 7.234615 6.054985 2.510219 7.855002 7.003472 7.626272 4.349888 0.000000 6.173951 5.454897 3.930384 3.455992 6.079490 5.874845 4.700256 3.439777 7.589641 2.174875 2.180810 1.096229 5.958046 5.926848 5.903727 7.173743 6.814954 4.904817 4.346666 8.111772 7.795805 8.205923 2.505487 2.516518 0.000000 1.8717975 0.7185204 0.5863738 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4667 LenP2D= 16505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.46D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.821076062324 -480.888129746424 -0.067053684100 -480.997649261400 -0.109519514976 -480.690741728352 0.306907533048 -481.003652381236 -0.312910652884 -481.041043383185 -0.037391001949 -481.041357611837 -0.000314228653 -481.041376610160 -0.000018998323 -481.041380511525 -0.000003901365 -481.041425494841 -0.000044983315 -481.041425447580 0.000000047260 -481.041425642715 -0.000000195135 -481.041425703025 -0.000000060310 -481.041425715847 -0.000000012822 -481.041425716346 -0.000000000500 -481.041425716408 -0.000000000062 -481.041425716418 -0.000000000009 -481.041425716 17 4.788647903233e+02 -2.468078432119e+03 8.326270455417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02618288e-01 -3.40235363e-01 -1.28112837e-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 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 -0.012206659 0.001368658 -0.012055076 -0.003644335 -0.001551302 0.010899447 -0.003883915 -0.003612582 0.008781884 -0.009456822 0.006895921 -0.001308768 -0.002319627 -0.002701120 -0.005249094 -0.010729883 -0.007861906 0.011653766 0.014856108 0.003668042 -0.007292689 -0.003494190 -0.002689429 0.001058819 0.005238942 0.001836747 0.009445659 0.002912670 0.003375896 -0.001449988 0.009125477 -0.007223007 0.001145669 0.010142757 0.004018395 -0.001292057 0.001749175 0.003860582 -0.008053797 0.000520578 0.005104673 -0.003119564 0.004009982 -0.003649865 0.001285970 -0.007735751 -0.003554600 0.000525163 -0.001539518 -0.001283227 0.000870656 -0.001418016 0.006830484 -0.002122166 -0.002007246 -0.005609076 0.001636811 0.000092690 0.001417858 -0.000367639 0.000821666 -0.001295532 0.000384205 -0.001387321 -0.000916610 -0.004929195 0.000673785 0.006036202 -0.001122342 0.004566969 -0.003836186 0.000900858 0.005112481 0.001370983 -0.000226534 0.014856108 0.005401396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -481.047519380245 -481.047612804878 -0.000093424633 -481.047612172136 0.000000632741 -481.047651878669 -0.000039706533 -481.047651980544 -0.000000101875 -481.047651980364 0.000000000181 -481.047652052013 -0.000000071649 -481.047652059589 -0.000000007576 -481.047652059916 -0.000000000327 -481.047652059947 -0.000000000031 -481.047652059952 -0.000000000004 -481.047652060 11 4.784791750765e+02 -2.458766785846e+03 8.282025399425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -14.020590 -9.943436 -9.931909 -9.928293 -9.901832 -9.899983 -9.893515 -9.892196 -9.890221 -9.888857 -9.882165 -9.876120 -0.869089 -0.767230 -0.707338 -0.703431 -0.657234 -0.644355 -0.609196 -0.567353 -0.543313 -0.529220 -0.463021 -0.460654 -0.448967 -0.409995 -0.404141 -0.397638 -0.383408 -0.371876 -0.363658 -0.354310 -0.345366 -0.339345 -0.330115 -0.315343 -0.307678 -0.288014 -0.281251 -0.270736 -0.220853 -0.209038 -0.144720 -0.039450 -0.024427 0.033321 0.076276 0.086864 0.101976 0.111035 0.112146 0.119721 0.128920 0.134369 0.142201 0.145405 0.148915 0.156719 0.167555 0.175010 0.179973 0.193717 0.199037 0.209071 0.218476 0.228772 0.238185 0.253815 0.258630 0.268355 0.285441 0.288301 0.295022 0.301644 0.306980 0.335363 0.337425 0.349283 0.362583 0.370438 0.375384 0.377357 0.390908 0.394188 0.401982 0.405983 0.422069 0.424986 0.438294 0.449127 0.450490 0.459707 0.468718 0.497464 0.506009 0.521184 0.551253 0.563409 0.593780 0.601722 0.622922 0.639549 0.663980 0.699160 0.740631 0.744165 0.758911 0.809162 0.823096 0.871481 0.907993 0.924832 0.935359 0.968090 0.980617 0.985635 1.022936 1.038178 1.044611 1.062243 1.079297 1.110324 1.117091 1.125010 1.150277 1.187029 1.191252 1.216888 1.249309 1.307961 1.315757 1.372491 1.479580 1.495522 22.316793 22.493777 22.541169 22.564126 22.596592 22.620966 22.660575 22.690784 22.719645 22.742515 22.802474 31.507150 22.047563 15.959246 15.957782 15.956541 15.954382 15.953675 15.954741 15.956046 15.956203 15.954787 15.956318 15.954510 1.800430 1.509560 1.527605 1.520718 1.602544 1.594778 1.500135 1.492529 1.506421 1.368814 1.476704 1.109682 1.293463 1.059496 1.260481 1.158691 1.343144 1.225497 1.111188 1.201853 1.320936 1.236219 1.232808 1.167411 1.032752 1.449070 1.341170 1.289093 1.274334 1.182298 1.487971 1.490048 1.397484 1.503122 1.208635 1.273010 1.338013 1.416391 1.263310 1.273892 1.337423 1.128545 1.087603 1.048667 1.220623 1.061045 1.270850 1.292757 0.949138 1.268487 1.167394 1.270962 1.541007 1.504083 1.106579 1.258735 1.199802 1.345633 1.283220 1.260111 1.421815 1.386818 1.520672 1.872758 1.780354 1.678235 1.809386 1.765042 2.061900 1.690799 1.617709 1.770916 1.814996 1.849078 1.863045 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0.00212 0.00063 0.00233 -0.06650 -0.10572 0.02177 0.02378 0.02334 -0.06347 0.00308 -0.04916 0.02357 0.00069 -0.00510 0.01926 0.03107 -0.03071 -0.04351 0.04147 0.08336 0.07133 0.09168 0.10482 -0.02997 0.00350 -0.03693 0.09940 0.01708 -0.03173 -0.05125 -0.03105 -0.02324 0.09867 -0.06367 -0.03860 0.25828 0.11146 -0.03839 -0.02442 0.00488 -0.15133 0.15952 0.01824 0.18451 0.36178 0.45708 0.44509 0.78105 0.18707 -0.31693 -0.37573 -0.06258 -0.50221 -0.07071 -0.78988 0.08339 0.01781 -0.00782 -0.00347 0.00937 -0.00923 0.00051 0.00326 0.00152 -0.00560 -0.00389 0.01287 0.00114 0.00013 0.00066 0.00020 0.00071 -0.00055 -0.00133 -0.00054 0.00188 0.00183 0.00219 -0.00054 0.00082 -0.00450 -0.00356 0.00208 -0.00300 -0.00810 0.00241 0.00514 -0.00277 0.00863 0.00843 -0.01483 -0.03434 -0.02740 -0.03114 -0.05917 -0.04686 -0.03442 0.02410 0.04610 0.06920 0.02029 0.07191 0.10021 0.08105 -0.01907 -0.11213 0.04463 -0.07378 0.00829 0.00000 0.00284 0.00286 -0.00275 -0.02337 0.04278 0.18786 -0.10078 0.27042 0.52487 -0.03324 0.52391 0.03569 -0.05505 -0.38183 -0.59531 0.10343 -0.37863 -0.13619 -0.12846 0.06426 -0.33149 0.13515 -0.51364 0.29532 0.28759 -0.68912 -0.13866 -0.41589 0.50796 0.40472 -0.04197 -0.52701 0.35791 0.37485 -0.54642 -0.29807 0.58732 0.88833 -0.61805 -1.45903 -1.32143 1.34348 0.26961 0.91779 -0.82736 0.60871 -0.16956 0.28306 0.18900 0.78724 0.50795 0.69675 0.29534 -0.33296 0.89577 0.51375 1.76682 1.02397 1.26547 1.75694 0.36590 -1.40407 1.69041 0.27954 0.25595 -0.46812 -0.08900 -0.21775 -0.63884 -0.32178 -0.04765 -1.21380 0.00205 0.37677 -0.23123 0.15652 0.63811 -0.74204 -0.33065 -0.08972 -0.97029 -0.81017 -1.12322 -2.24072 -0.37252 1.12543 1.79130 0.43004 1.90954 -0.15629 2.54728 -0.30844 -0.07214 0.04457 0.03119 -0.09695 0.06836 0.01716 -0.04796 0.01637 0.09986 -0.01011 -0.03416 -0.00673 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 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 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 1.15913 0.83123 0.81563 0.68938 0.95929 0.95521 1.17085 0.10511 0.06916 0.36386 1.17438 0.81402 0.72735 0.66097 0.84736 0.83363 0.90366 0.05994 0.08055 0.13416 1.17435 0.81384 0.75007 0.42847 0.88731 0.90793 0.79898 -0.12628 -0.17329 0.17131 1.17437 0.81386 0.75532 0.43856 0.92350 0.90386 0.77307 -0.11337 -0.21368 0.18002 1.17427 0.81428 0.72647 0.68662 0.91670 0.91597 0.86995 0.21885 0.23301 0.14214 1.17442 0.81420 0.76292 0.44398 0.96127 0.83267 0.78856 0.12833 0.04566 0.22433 1.17424 0.81416 0.73445 0.54100 0.88618 0.91063 0.86134 0.04379 0.19524 0.27928 1.17438 0.81404 0.75008 0.55004 0.91911 0.91591 0.78250 0.06069 0.21145 0.25541 1.17426 0.81439 0.73522 0.69274 0.80314 0.95195 0.93231 0.10319 0.20612 0.20374 1.17437 0.81403 0.74982 0.55566 0.91047 0.92041 0.78375 0.07591 0.19232 0.25571 1.17439 0.81418 0.75185 0.52204 0.91911 0.90570 0.78417 0.07814 0.06607 0.24336 1.17442 0.81416 0.75427 0.52811 0.93416 0.90071 0.76922 0.13548 0.00062 0.22504 0.51741 0.27027 0.50817 0.25090 0.50929 0.26101 0.51214 0.27870 0.51726 0.25931 0.51410 0.25835 0.51709 0.25496 0.51190 0.26355 0.51107 0.25998 0.51147 0.26762 0.51641 0.25595 0.51654 0.26128 0.51677 0.26220 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 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 -0.118850 -0.236009 0.367297 0.364494 -0.698262 -0.176336 -0.440312 -0.433593 -0.617058 -0.432450 -0.259007 -0.236182 0.212319 0.240929 0.229696 0.209159 0.223430 0.227549 0.227944 0.224549 0.228945 0.220910 0.227639 0.222171 0.221028 0.00000 -9.78657878e-01 -3.15812832e-01 1.09654559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4875 -0.8027 0.2787 2.6286 -60.6558 -66.2863 -76.3439 0.5466 -1.8147 -2.6848 7.1062 1.4757 -8.5819 0.5466 -1.8147 -2.6848 4.3208 14.8157 3.2103 6.5219 7.8121 9.9679 -0.8522 0.4506 0.7197 -3.7031 -1682.3747 -655.9400 -262.3949 -18.8065 -17.9580 -17.4051 -12.3653 -10.9733 10.5316 -395.2572 -370.8151 -162.8031 -6.8487 -2.4588 1.5684 0 -481.0476521 5.373E-9 3.345E-5 5.283309,1.0971298,-6.3804388,0.4063625,-1.3491619,-1.9961038 C01 [X(C11H13N1)] -0.9786579 -0.3158128 0.1096546 @ 0.000110370 0.000112258 -0.000017428 -0.000081102 -0.000006873 0.000036293 0.000044526 0.000052516 -0.000013565 -0.000076665 -0.000018603 0.000017211 0.000002830 0.000004724 -0.000051937 -0.000047338 -0.000103576 0.000003508 0.000067619 0.000010439 -0.000030473 0.000021004 0.000007235 -0.000015903 -0.000054090 -0.000044306 0.000029069 0.000058333 -0.000037860 0.000001001 -0.000010303 -0.000031526 0.000011445 -0.000018997 0.000024281 -0.000017562 0.000010554 0.000008237 0.000000348 -0.000006489 -0.000010122 0.000022389 -0.000000049 -0.000010219 0.000013262 0.000000727 -0.000001779 -0.000002483 -0.000002648 -0.000002555 0.000022099 -0.000017389 0.000002146 0.000022195 -0.000007984 -0.000002505 0.000005841 -0.000004022 0.000008246 -0.000011059 0.000008829 0.000024836 -0.000018214 0.000012026 0.000018346 -0.000000195 -0.000006619 0.000001387 -0.000003409 -0.000003671 -0.000001347 0.000000948 0.000000547 -0.000003382 -0.000003378 146.12439999999998 AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290966 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12383.inp" -scrdir="/scratch/" chk=000290966-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 000290966 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 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 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 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 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| 0.000142 0.000040 0.022266 0.004777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.097374e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.0373961474 146 340 146 43 43 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 25 25 25 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 0 146.12439999999998 AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489714 0.000000 2.480135 1.530486 0.000000 2.848188 2.553107 1.432512 0.000000 2.513902 1.559032 2.539443 3.377060 0.000000 1.388949 2.478886 2.831090 2.450650 3.275900 0.000000 2.429089 2.885188 2.487231 1.458931 3.619651 1.380160 0.000000 3.753191 2.557267 1.409882 2.462092 3.332293 4.228528 3.780559 0.000000 1.465075 2.528119 3.809357 4.308919 3.241138 2.490770 3.770203 4.933992 0.000000 4.259219 3.851135 2.455823 1.424103 4.563030 3.756637 2.529389 2.819706 5.712043 0.000000 4.910720 3.860196 2.457450 2.853392 4.536879 5.095953 4.309063 1.415616 6.194984 2.449270 0.000000 5.107923 4.359501 2.834180 2.465728 5.036276 4.900484 3.814632 2.444902 6.516773 1.409887 1.415942 0.000000 2.101925 1.109166 2.167449 3.415725 2.178894 3.337812 3.858800 2.708939 2.628363 4.600913 4.110643 4.878048 0.000000 2.787192 2.197193 2.793678 3.165980 1.104279 3.071449 3.207758 3.746235 3.685238 4.280545 4.731508 4.942536 3.097272 0.000000 3.464291 2.196061 2.769881 3.783590 1.104456 4.235759 4.360643 3.086489 4.201484 4.740913 4.217294 4.918421 2.522869 1.788749 0.000000 2.786340 2.218342 3.510336 4.346132 1.105875 3.706077 4.357643 4.300623 2.989961 5.606169 5.575118 6.120577 2.527774 1.796906 1.792066 0.000000 2.110558 3.437700 3.924252 3.457284 4.094264 1.095474 2.164675 5.317275 2.645258 4.664014 6.166011 5.888580 4.204056 3.821116 5.129963 4.312445 0.000000 3.409531 3.970612 3.481993 2.222578 4.581061 2.144229 1.092790 4.676198 4.634068 2.795984 4.973377 4.198354 4.950663 4.004537 5.311245 5.293147 2.495994 0.000000 4.101570 2.760162 2.172197 3.455165 3.408604 4.864433 4.655832 1.098058 5.043797 3.917760 2.178705 3.439432 2.502744 4.081567 2.962513 4.214120 5.927199 5.625622 0.000000 2.112172 3.455144 4.547590 4.779989 4.212875 2.610848 3.969438 5.747712 1.103215 6.139565 6.915237 7.077761 3.634597 4.483033 5.223774 3.976424 2.329237 4.645085 5.962331 0.000000 2.117115 2.762202 4.015983 4.759692 3.655827 3.322791 4.479059 4.904746 1.106867 6.102535 6.215098 6.722903 2.399839 4.339765 4.431620 3.390274 3.594242 5.411032 4.821514 1.785537 0.000000 2.156219 2.903730 4.347314 4.904969 3.059254 3.103102 4.355023 5.443254 1.110999 6.328136 6.751973 7.121969 3.030472 3.481963 4.024478 2.462977 3.181125 5.191318 5.467133 1.793277 1.793373 0.000000 4.896144 4.726943 3.448616 2.178810 5.380317 4.111409 2.757310 3.916544 6.330950 1.096977 3.443291 2.177089 5.551138 4.935516 5.646597 6.388003 4.843406 2.574745 5.014600 6.611316 6.824739 6.954188 0.000000 5.879427 4.736522 3.448139 3.948832 5.332604 6.160203 5.404035 2.183104 7.090995 3.443115 1.095452 2.184554 4.817804 5.610065 4.842710 6.331613 7.234614 6.054984 2.510218 7.855002 7.003471 7.626272 4.349888 0.000000 6.173951 5.454896 3.930384 3.455991 6.079490 5.874845 4.700256 3.439777 7.589640 2.174874 2.180810 1.096229 5.958046 5.926848 5.903727 7.173742 6.814953 4.904816 4.346666 8.111772 7.795804 8.205922 2.505487 2.516518 0.000000 C11H13N 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 0 146.12439999999998 AuxInfo=1/0/N:5,9,12,11,10,8,7,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:25NCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s2;s1;s4s6;s3;s1;s4;s8;s10s11;s2;s5;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8717972 0.7185204 0.5863737 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= 4851 NPrTT= 24601 LenC2= 4667 LenP2D= 16505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.46D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.832985528190 -480.890208936623 -0.057223408433 -480.994437725083 -0.104228788460 -480.603037130071 0.391400595012 -480.999424819545 -0.396387689474 -481.047160829753 -0.047736010208 -481.047574285613 -0.000413455860 -481.047612241412 -0.000037955799 -481.047618959484 -0.000006718072 -481.047656825774 -0.000037866290 -481.047656634574 0.000000191200 -481.047656988792 -0.000000354218 -481.047657023426 -0.000000034634 -481.047657039590 -0.000000016164 -481.047657040366 -0.000000000776 -481.047657040402 -0.000000000035 -481.047657040401 0.000000000001 -481.047657040 17 4.784792261399e+02 -2.458766972289e+03 8.282026929612e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.68D-15 1.28D-09 XBig12= 5.50D+02 1.84D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.68D-15 1.28D-09 XBig12= 1.27D+02 1.77D+00. 75 vectors produced by pass 2 Test12= 5.68D-15 1.28D-09 XBig12= 6.39D-01 9.91D-02. 75 vectors produced by pass 3 Test12= 5.68D-15 1.28D-09 XBig12= 1.93D-04 1.14D-03. 40 vectors produced by pass 4 Test12= 5.68D-15 1.28D-09 XBig12= 1.90D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 5.68D-15 1.28D-09 XBig12= 9.53D-13 8.66D-08. 2 vectors produced by pass 6 Test12= 5.68D-15 1.28D-09 XBig12= 5.71D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.929 2.675 125.336 -0.161 9.635 71.930 372.048 6.712 250.919 -7.558 34.936 114.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.700S 2018-04-11T19:58:33.000+02:00 -14.02058 -9.94343 -9.93191 -9.92829 -9.90183 -9.89998 -9.89351 -9.89219 -9.89022 -9.88885 -9.88217 -9.87612 -0.86909 -0.76723 -0.70734 -0.70343 -0.65723 -0.64435 -0.60920 -0.56735 -0.54331 -0.52922 -0.46302 -0.46065 -0.44897 -0.40999 -0.40414 -0.39764 -0.38341 -0.37187 -0.36366 -0.35431 -0.34537 -0.33934 -0.33012 -0.31534 -0.30767 -0.28801 -0.28125 -0.27073 -0.22085 -0.20904 -0.14472 -0.03945 -0.02442 0.03333 0.07628 0.08687 0.10198 0.11103 0.11216 0.11972 0.12892 0.13437 0.14220 0.14540 0.14892 0.15672 0.16756 0.17501 0.17997 0.19371 0.19904 0.20907 0.21848 0.22877 0.23819 0.25383 0.25863 0.26836 0.28544 0.28832 0.29504 0.30168 0.30697 0.33537 0.33744 0.34928 0.36258 0.37044 0.37539 0.37736 0.39093 0.39422 0.40199 0.40599 0.42208 0.42499 0.43829 0.44916 0.45049 0.45971 0.46873 0.49749 0.50601 0.52121 0.55125 0.56340 0.59377 0.60171 0.62291 0.63955 0.66395 0.69916 0.74062 0.74416 0.75891 0.80915 0.82310 0.87148 0.90800 0.92484 0.93536 0.96808 0.98062 0.98567 1.02291 1.03818 1.04462 1.06224 1.07930 1.11032 1.11710 1.12502 1.15028 1.18703 1.19125 1.21689 1.24928 1.30797 1.31577 1.37251 1.47958 1.49553 22.31680 22.49378 22.54117 22.56413 22.59660 22.62097 22.66058 22.69079 22.71965 22.74252 22.80248 31.50716 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 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 -0.118829 -0.236067 0.367320 0.364403 -0.698306 -0.176242 -0.440294 -0.433536 -0.617147 -0.432409 -0.258994 -0.236211 0.212320 0.240943 0.229713 0.209183 0.223388 0.227554 0.227923 0.224561 0.228971 0.220931 0.227619 0.222170 0.221034 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 -0.118829 -0.023747 0.367320 0.364403 -0.018467 0.047146 -0.212740 -0.205613 0.057316 -0.204791 -0.036824 -0.015176 0.00000 9.83207436e-01 -3.06781794e-01 -9.34010266e-02 1.82929037e+02 2.67467787e+00 1.25336034e+02 -1.61243795e-01 9.63546613e+00 7.19299183e+01 -13.8589 -0.0007 -0.0007 -0.0005 4.4734 11.2064 64.3371 98.7673 121.4587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3140 98.7291 121.4255 182.7190 190.5233 225.7974 275.5372 300.1765 374.5798 393.2078 416.9866 482.2016 513.3756 526.1684 582.6368 613.7939 705.9655 724.2080 736.1541 755.1539 778.4309 815.5579 852.8324 872.7596 906.2443 939.1496 970.1506 976.4834 1025.4181 1030.6406 1055.6558 1073.7632 1112.9475 1118.3467 1156.1423 1170.6283 1194.1907 1205.8814 1228.6873 1264.3899 1301.3435 1317.0700 1357.9468 1370.7907 1379.7106 1419.2075 1435.6115 1459.3334 1461.4912 1467.0774 1472.4684 1486.6002 1500.6609 1569.7171 1610.3839 1628.8681 2935.6095 2974.3706 2981.3621 3018.2951 3077.9861 3084.0942 3093.0882 3107.0374 3117.5978 3135.5639 3136.0087 3157.7569 3173.5581 2.5797 1.8417 2.0312 2.0227 3.3317 1.0698 3.0665 3.1021 3.8412 3.7011 3.4433 3.1780 4.7841 3.5924 3.6568 4.4424 4.4845 1.3597 3.1178 1.6794 2.0288 3.0550 2.8826 1.5033 1.3098 1.4003 3.1846 1.3391 1.5971 2.2053 2.1237 1.8223 1.3641 1.6489 1.3456 1.0771 2.2756 2.0957 2.0489 1.8516 1.3461 1.7883 1.4652 1.2214 5.8871 1.7162 1.5523 1.2025 1.4056 1.0644 1.1051 1.8728 1.5576 5.8612 6.4961 6.0228 1.0433 1.0834 1.0364 1.0918 1.0997 1.0982 1.1007 1.0877 1.0873 1.0898 1.0917 1.1002 1.0969 0.0063 0.0106 0.0176 0.0398 0.0713 0.0321 0.1372 0.1647 0.3175 0.3371 0.3527 0.4354 0.7429 0.5860 0.7314 0.9861 1.3168 0.4202 0.9955 0.5643 0.7243 1.1972 1.2353 0.6747 0.6338 0.7277 1.7659 0.7523 0.9894 1.3802 1.3944 1.2379 0.9955 1.2151 1.0597 0.8696 1.9120 1.7955 1.8224 1.7440 1.3431 1.8277 1.5919 1.3523 6.6028 2.0367 1.8849 1.5089 1.7689 1.3498 1.4116 2.4385 2.0666 8.5090 9.9256 9.4151 5.2971 5.6470 5.4274 5.8600 6.1386 6.1544 6.2043 6.1863 6.2262 6.3129 6.3260 6.4636 6.5090 1.4028 1.2144 1.2681 0.4789 4.3870 0.0855 0.5783 0.6700 2.6851 1.4290 18.7597 12.1749 2.8573 3.7690 1.6580 0.3436 0.7815 5.4982 2.3773 63.4453 72.8738 6.3820 1.7540 5.7274 0.7911 5.8216 10.4830 0.7761 28.3162 7.2396 14.3622 8.7157 21.3337 5.0399 5.3189 2.7010 55.2010 2.0263 7.9353 1.0150 11.7742 48.6343 30.5690 20.5410 1.6602 28.3503 12.8106 10.8215 29.9367 15.2591 7.9620 12.5688 38.9707 35.6394 59.2451 157.2464 135.4098 35.9505 33.8661 40.3026 36.1945 16.2904 19.7260 14.4920 4.5542 22.5852 18.8580 37.2977 19.3796 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 -0.01 -0.02 0.02 0.01 -0.01 0.09 0.01 -0.02 0.03 0.01 -0.02 0.06 0.00 0.13 0.14 0.01 -0.02 0.04 0.01 -0.04 0.09 0.02 0.00 -0.05 -0.09 -0.02 -0.22 0.01 -0.02 0.01 0.02 0.01 -0.11 0.02 0.00 -0.07 0.02 -0.06 0.16 -0.04 0.19 0.06 0.03 0.12 0.21 0.02 0.18 0.19 0.00 -0.02 0.01 0.02 -0.05 0.13 0.02 0.00 -0.07 -0.04 0.04 0.01 -0.23 0.23 -0.45 -0.06 -0.33 -0.41 0.01 -0.02 0.03 0.02 0.03 -0.17 0.02 0.01 -0.11 0.03 0.02 0.11 0.01 0.01 0.01 0.01 0.01 0.03 0.00 0.03 -0.05 0.00 -0.14 -0.05 0.00 0.03 0.03 -0.02 0.04 -0.05 0.01 -0.01 0.10 -0.02 0.02 -0.05 -0.01 0.03 -0.09 0.01 -0.02 0.07 0.00 0.01 -0.04 0.01 0.07 -0.06 -0.02 -0.22 0.04 0.02 -0.18 -0.14 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