Gaussian 09 GINC-KIMIK2066 CBGUSER 000020618 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12632.inp" -scrdir="/scratch/" chk=000020618.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 3 7 8 4 5 7 9 4 6 10 11 12 6 13 14 15 16 17 18 19 20 21 1.4829 1.4823 1.4587 1.5231 1.5391 1.5347 1.0917 1.5246 1.5408 1.0932 1.0949 1.0955 1.5373 1.0946 1.0957 1.096 1.0953 1.0946 1.0972 1.0955 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 4 4 5 5 7 1 1 1 4 4 6 2 2 2 3 3 11 2 2 2 6 6 13 3 3 3 5 5 15 1 1 1 2 2 17 1 1 1 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 5 7 9 7 9 9 4 6 10 6 10 10 3 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 19 20 21 20 21 21 104.8015 112.4084 111.8943 102.0394 100.5953 115.6691 109.1188 113.9912 114.0116 103.855 106.0392 114.7814 101.5808 116.2886 112.8805 92.874 113.3973 113.1752 113.9703 113.3589 109.3722 102.434 112.576 111.0058 112.1592 110.2106 108.3954 102.7379 110.8113 112.9001 110.1626 112.1798 108.0171 102.8422 110.8062 112.3577 112.3745 109.8819 108.5515 110.2072 112.9446 110.2224 108.1654 106.8005 108.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 13 13 13 14 14 14 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 6 10 4 6 10 2 17 18 2 17 18 19 20 21 19 20 21 3 11 12 3 11 12 3 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 2 11 12 2 11 12 2 11 12 5 15 16 5 15 16 5 15 16 3 15 16 3 15 16 3 15 16 -30.1636 76.4578 -158.21 91.5823 -161.7963 -36.4641 -5.9709 -126.2549 112.1235 -128.0528 111.6632 -9.9585 63.017 -58.0853 -179.3493 -179.3678 59.5299 -61.7341 57.0792 174.7857 -59.8781 -55.2915 62.4149 -172.2488 -178.6043 -60.8979 64.4383 -36.0158 -156.6773 81.6048 69.8218 -50.8397 -172.5575 -161.4463 77.8921 -43.8257 39.8626 159.0603 -79.9601 -66.9615 52.2362 173.2158 164.318 -76.4842 44.4954 52.7832 -64.4397 169.5847 -57.1564 -174.3794 59.645 179.8939 62.671 -63.3046 -71.5311 170.8253 49.5094 36.7244 -80.9191 157.7649 161.9772 44.3337 -76.9823 -0.4758 117.6261 -122.0083 120.4734 -121.4247 -1.0591 -118.6611 -0.5592 119.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2758 LenP2D= 10406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00692 0.00902 0.01789 0.02255 0.02507 0.02699 0.03746 0.04002 0.04290 0.04498 0.05043 0.05205 0.05414 0.05473 0.05863 0.06016 0.06291 0.06661 0.06874 0.06968 0.07197 0.07642 0.07769 0.08083 0.08278 0.09116 0.10400 0.10857 0.12288 0.14023 0.15830 0.15992 0.16361 0.17594 0.24480 0.25452 0.26384 0.26808 0.27609 0.29848 0.31768 0.33047 0.33858 0.33992 0.34146 0.34170 0.34185 0.34194 0.34225 0.34267 0.34282 0.34336 0.34525 0.34831 0.35270 0.38795 RFO step: Lambda=-1.23735492D-07. 1 2 3 0.00126436 0.00000170 0.00000000 0.00000158 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.85154 2.86197 2.79010 2.94307 2.94752 2.94697 2.08230 2.94886 2.93826 2.08132 2.08810 2.08684 2.97634 2.08720 2.08887 2.08956 2.08272 2.09031 2.10148 2.08775 2.11736 2.08835 1.81795 2.00297 1.98603 1.77632 1.75675 2.03766 1.88780 2.00030 1.97871 1.80806 1.87016 1.93561 1.77896 2.05088 2.00049 1.61891 1.98111 1.97578 1.97723 1.98661 1.91157 1.79288 1.94808 1.93461 1.96067 1.94695 1.88115 1.79025 1.93680 1.92296 1.94964 1.96555 1.89740 1.81122 1.93803 1.93703 1.95851 1.92835 1.89072 1.91407 1.99803 1.90649 1.88724 1.87784 1.87629 -0.57136 1.30114 -2.78689 1.61150 -2.79919 -0.60403 -0.05491 -2.16251 2.01652 -2.24853 1.92705 -0.17710 1.06188 -1.06262 3.11591 -3.12946 1.02923 -1.07542 0.99245 3.03289 -1.05705 -0.95007 1.09037 -2.99957 -3.09946 -1.05903 1.13422 -0.63274 -2.73708 1.44894 1.20850 -0.89585 -2.99301 -2.84850 1.33034 -0.76682 0.65795 2.75168 -1.41944 -1.19692 0.89681 3.00887 2.84774 -1.34171 0.77035 0.94282 -1.10092 2.98314 -0.99752 -3.04125 1.04280 3.08376 1.04003 -1.15910 -1.25600 2.94280 0.84042 0.63693 -1.44745 2.73336 2.87143 0.78705 -1.31533 -0.00306 2.07234 -2.06970 2.09260 -2.11518 0.02597 -2.07611 -0.00072 2.14043 0.00008 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00007 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00021 0.00010 0.00000 -0.00009 -0.00001 0.00001 -0.00002 0.00004 -0.00010 -0.00004 -0.00008 -0.00007 -0.00002 -0.00005 -0.00005 -0.00011 -0.00004 -0.00004 -0.00015 -0.00005 0.00000 -0.00003 -0.00013 0.00004 0.00007 -0.00012 0.00004 -0.00010 0.00004 0.00001 0.00012 -0.00006 -0.00003 -0.00006 0.00014 -0.00011 0.00011 0.00003 0.00006 -0.00026 -0.00003 0.00005 0.00012 0.00005 0.00009 -0.00009 0.00011 -0.00009 -0.00006 -0.00003 0.00019 -0.00006 -0.00006 -0.00004 0.00000 0.00009 0.00004 -0.00012 -0.00019 0.00020 -0.00003 0.00020 0.00007 0.00024 -0.00022 -0.00011 -0.00021 -0.00027 -0.00015 -0.00006 -0.00025 -0.00013 -0.00004 0.00032 0.00047 0.00056 0.00032 0.00047 0.00056 -0.00106 -0.00098 -0.00093 -0.00115 -0.00107 -0.00102 0.00007 0.00006 0.00007 0.00005 0.00004 0.00005 -0.00007 -0.00008 -0.00007 -0.00039 -0.00059 -0.00051 -0.00038 -0.00058 -0.00050 -0.00018 -0.00038 -0.00030 -0.00023 -0.00023 -0.00025 -0.00013 -0.00013 -0.00014 -0.00027 -0.00026 -0.00028 0.00015 0.00008 -0.00011 0.00016 0.00008 -0.00010 -0.00003 -0.00011 -0.00029 -0.00043 -0.00044 -0.00052 -0.00045 -0.00045 -0.00054 -0.00041 -0.00042 -0.00050 0.00049 0.00067 0.00060 0.00068 0.00086 0.00079 0.00061 0.00079 0.00072 0.00030 0.00005 -0.00023 0.00020 -0.00006 -0.00005 0.00000 -0.00013 0.00010 -0.00001 0.00001 0.00008 0.00024 0.00002 0.00010 0.00007 0.00003 0.00007 -0.00003 0.00007 0.00004 0.00010 0.00009 -0.00030 -0.00025 0.00003 0.00031 -0.00004 -0.00017 -0.00018 0.00009 -0.00009 -0.00012 0.00041 -0.00003 -0.00013 -0.00008 0.00003 0.00022 0.00009 -0.00002 -0.00016 -0.00013 -0.00017 0.00038 -0.00041 0.00029 -0.00005 -0.00005 0.00012 0.00019 -0.00006 0.00007 -0.00001 -0.00029 -0.00007 -0.00005 0.00003 0.00003 0.00007 -0.00002 -0.00026 0.00024 0.00002 0.00000 -0.00012 0.00011 -0.00046 -0.00058 -0.00049 -0.00091 -0.00102 -0.00094 0.00064 0.00067 0.00070 0.00111 0.00114 0.00117 -0.00194 -0.00191 -0.00222 -0.00225 -0.00222 -0.00253 0.00018 0.00023 0.00032 0.00026 0.00031 0.00040 -0.00005 0.00000 0.00008 -0.00019 -0.00061 -0.00053 0.00011 -0.00031 -0.00023 -0.00004 -0.00047 -0.00039 -0.00064 -0.00072 -0.00067 -0.00075 -0.00083 -0.00078 -0.00044 -0.00052 -0.00047 -0.00005 -0.00031 0.00002 0.00012 -0.00014 0.00019 0.00033 0.00007 0.00040 -0.00003 -0.00028 0.00000 -0.00018 -0.00043 -0.00015 -0.00042 -0.00067 -0.00039 0.00026 0.00059 0.00026 0.00075 0.00108 0.00075 0.00086 0.00119 0.00086 0.00051 0.00016 -0.00023 0.00012 -0.00007 -0.00004 -0.00002 -0.00009 0.00000 -0.00005 -0.00007 0.00002 0.00022 -0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00018 0.00002 0.00004 0.00007 -0.00004 -0.00026 -0.00018 -0.00009 0.00035 -0.00015 -0.00013 -0.00017 0.00022 -0.00014 -0.00015 0.00036 0.00010 -0.00024 0.00003 0.00005 0.00029 -0.00016 -0.00006 -0.00011 -0.00001 -0.00012 0.00047 -0.00050 0.00039 -0.00013 -0.00011 0.00010 0.00037 -0.00012 0.00002 -0.00005 -0.00029 0.00003 -0.00001 -0.00009 -0.00015 0.00027 -0.00004 -0.00006 0.00031 0.00026 -0.00022 -0.00022 -0.00011 -0.00073 -0.00073 -0.00056 -0.00115 -0.00115 -0.00098 0.00097 0.00114 0.00126 0.00144 0.00161 0.00173 -0.00301 -0.00289 -0.00316 -0.00340 -0.00329 -0.00355 0.00025 0.00029 0.00039 0.00031 0.00036 0.00045 -0.00013 -0.00009 0.00001 -0.00057 -0.00120 -0.00104 -0.00027 -0.00089 -0.00073 -0.00022 -0.00085 -0.00069 -0.00088 -0.00095 -0.00092 -0.00088 -0.00095 -0.00092 -0.00071 -0.00078 -0.00075 0.00010 -0.00024 -0.00009 0.00027 -0.00006 0.00009 0.00030 -0.00004 0.00011 -0.00047 -0.00072 -0.00052 -0.00063 -0.00088 -0.00069 -0.00083 -0.00108 -0.00089 0.00075 0.00126 0.00086 0.00143 0.00194 0.00154 0.00147 0.00198 0.00158 2.85205 2.86213 2.78987 2.94319 2.94745 2.94693 2.08228 2.94876 2.93826 2.08127 2.08802 2.08686 2.97656 2.08716 2.08892 2.08952 2.08271 2.09034 2.10130 2.08777 2.11740 2.08842 1.81791 2.00272 1.98585 1.77623 1.75710 2.03751 1.88766 2.00012 1.97893 1.80791 1.87001 1.93597 1.77906 2.05064 2.00053 1.61896 1.98140 1.97562 1.97718 1.98650 1.91156 1.79275 1.94855 1.93411 1.96106 1.94681 1.88105 1.79035 1.93718 1.92283 1.94966 1.96550 1.89712 1.81125 1.93802 1.93694 1.95836 1.92862 1.89067 1.91401 1.99834 1.90675 1.88702 1.87762 1.87618 -0.57209 1.30041 -2.78745 1.61034 -2.80034 -0.60501 -0.05394 -2.16137 2.01778 -2.24709 1.92866 -0.17538 1.05887 -1.06551 3.11276 -3.13286 1.02594 -1.07897 0.99270 3.03319 -1.05666 -0.94976 1.09073 -2.99912 -3.09959 -1.05911 1.13422 -0.63331 -2.73828 1.44790 1.20823 -0.89674 -2.99374 -2.84872 1.32949 -0.76751 0.65707 2.75074 -1.42036 -1.19780 0.89586 3.00795 2.84703 -1.34249 0.76960 0.94292 -1.10115 2.98305 -0.99725 -3.04131 1.04289 3.08406 1.03999 -1.15899 -1.25647 2.94208 0.83990 0.63630 -1.44833 2.73267 2.87060 0.78597 -1.31622 -0.00231 2.07359 -2.06884 2.09404 -2.11325 0.02751 -2.07464 0.00126 2.14202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.008159 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.819303e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 3 7 8 4 5 7 9 4 6 10 11 12 6 13 14 15 16 17 18 19 20 21 1.509 1.5145 1.4765 1.5574 1.5598 1.5595 1.1019 1.5605 1.5549 1.1014 1.105 1.1043 1.575 1.1045 1.1054 1.1057 1.1021 1.1061 1.1121 1.1048 1.1205 1.1051 -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 = 0.0001|-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 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 3 3 7 4 4 4 5 5 7 1 1 1 4 4 6 2 2 2 3 3 11 2 2 2 6 6 13 3 3 3 5 5 15 1 1 1 2 2 17 1 1 1 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 5 7 9 7 9 9 4 6 10 6 10 10 3 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 19 20 21 20 21 21 104.1609 114.762 113.7913 101.7758 100.6545 116.7491 108.1628 114.6086 113.3719 103.5939 107.1525 110.9025 101.9266 117.5067 114.6199 92.7565 113.5093 113.2038 113.2871 113.8243 109.5249 102.7243 111.617 110.8449 112.3378 111.5519 107.7821 102.5737 110.9707 110.1773 111.7061 112.6177 108.713 103.7755 111.0408 110.9837 112.2146 110.4863 108.3301 109.6683 114.479 109.2339 108.1309 107.5925 107.5036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 13 13 13 14 14 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 6 10 4 6 10 2 17 18 2 17 18 19 20 21 19 20 21 3 11 12 3 11 12 3 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 2 11 12 2 11 12 2 11 12 5 15 16 5 15 16 5 15 16 3 15 16 3 15 16 3 15 -32.7365 74.5497 -159.6773 92.3321 -160.3816 -34.6086 -3.1459 -123.9027 115.538 -128.8312 110.412 -10.1473 60.841 -60.8836 178.5287 -179.3048 58.9706 -61.6171 56.8634 173.772 -60.5645 -54.4349 62.4736 -171.8629 -177.5862 -60.6777 64.9859 -36.2532 -156.8234 83.0181 69.2419 -51.3283 -171.4868 -163.2071 76.2227 -43.9358 37.6977 157.6599 -81.3279 -68.5786 51.3836 172.3957 163.1635 -76.8743 44.1379 54.0194 -63.0778 170.9212 -57.1535 -174.2508 59.7483 176.6867 59.5894 -66.4115 -71.9638 168.61 48.1526 36.4935 -82.9327 156.6099 164.5208 45.0947 -75.3627 -0.1753 118.7361 -118.585 119.8974 -121.1911 1.4878 -118.9525 -0.0411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358764 0.000000 1.482892 2.208427 0.000000 2.367722 1.523127 1.524588 0.000000 2.857830 1.539143 2.404536 2.380515 0.000000 2.415715 2.398126 1.540817 2.375216 1.537256 0.000000 1.482315 1.534682 2.349327 2.352607 2.504299 2.912832 0.000000 1.458720 3.488840 2.444590 3.146336 4.263508 3.725632 2.436746 0.000000 3.344668 1.091670 3.252267 2.225350 2.219698 3.382570 2.215959 4.325836 0.000000 2.180184 3.256498 1.093246 2.235159 3.383392 2.208892 3.326008 2.624285 4.255379 0.000000 2.689661 2.200756 2.208988 1.094936 3.388549 3.387920 2.626715 2.964174 2.631543 2.661111 0.000000 3.359646 2.198473 2.202008 1.095478 2.633535 2.626884 3.361855 4.155503 2.649184 2.656185 1.787372 0.000000 3.212891 2.204700 3.174139 3.345260 1.094604 2.197878 2.708266 4.651864 2.714585 4.164521 4.270103 3.714171 0.000000 3.864954 2.186005 3.144170 2.807338 1.095716 2.174298 3.466627 5.219175 2.492660 3.995985 3.828421 2.629025 1.776437 0.000000 3.382153 3.130233 2.185276 2.792547 2.173925 1.096033 3.911155 4.559560 3.987449 2.476960 3.819147 2.609753 2.931387 2.293603 0.000000 2.613562 3.179979 2.210732 3.347484 2.198689 1.095334 3.291471 3.895232 4.175973 2.701282 4.279652 3.709787 2.363698 2.923787 1.773045 0.000000 2.132651 2.198276 3.146427 3.328074 2.714007 3.304332 1.094634 3.119968 2.699265 4.133551 3.706840 4.252401 2.456722 3.709096 4.365107 3.404696 0.000000 2.153681 2.168942 3.061433 2.748494 3.460734 3.903510 1.097174 2.475367 2.474513 3.901645 2.577416 3.781826 3.707218 4.310598 4.838044 4.346066 1.779390 0.000000 2.105196 4.293756 2.725597 3.727869 4.834452 3.965564 3.389366 1.095468 5.220720 2.480622 3.612873 4.602327 5.253324 5.758714 4.660243 3.997177 4.011211 3.558069 0.000000 2.138643 3.535762 2.728102 2.939329 4.589011 4.188159 2.729215 1.095457 4.208296 2.847125 2.390064 3.901424 5.135867 5.423035 4.909177 4.595661 3.618972 2.428291 1.774352 0.000000 2.105399 4.057220 3.395187 4.026415 4.863962 4.500770 2.705937 1.095487 4.784513 3.677201 3.804682 5.088333 5.048079 5.885529 5.434229 4.519207 3.091551 2.550538 1.758943 1.775683 0.000000 3.6614602 2.0014066 1.8078675 -9.87947 -9.87737 -9.87193 -0.86109 -0.74459 -0.66433 -0.63650 -0.61080 -0.54009 -0.50276 -0.47158 -0.45581 -0.42931 -0.40826 -0.36951 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101 102 103 104 105 106 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 -13.97143 -9.90990 -9.90105 -9.89609 -9.89052 -9.87947 -9.87737 -9.87193 -0.86109 -0.74459 -0.66433 -0.63650 -0.61080 -0.54009 -0.50276 -0.47158 -0.45581 -0.42931 -0.40826 -0.36951 -0.35967 -0.35264 -0.34980 -0.31524 -0.30370 -0.29688 -0.28877 -0.28020 -0.27175 -0.25575 -0.14914 0.08708 0.10085 0.10686 0.11571 0.11984 0.12512 0.13668 0.13900 0.15034 0.15647 0.16740 0.17365 0.18974 0.19201 0.19993 0.21387 0.22834 0.23649 0.24315 0.25060 0.27683 0.28274 0.28530 0.29819 0.30591 0.31258 0.33572 0.35058 0.36825 0.39104 0.41055 0.42497 0.42794 0.44772 0.46579 0.48266 0.48533 0.48901 0.49955 0.53120 0.54639 0.56487 0.61268 0.74622 0.79155 0.82466 0.89600 0.92014 0.93115 0.96777 1.00974 1.02400 1.03431 1.05111 1.10933 1.11271 1.13197 1.16629 1.17650 1.21608 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-0.00105 0.00147 -0.00446 0.01502 0.01726 0.00643 0.00334 -0.03055 -0.00196 -0.02323 0.08314 0.01867 -0.08823 -0.08206 0.05289 0.03079 0.00016 0.10343 -0.04121 -0.01739 0.06635 0.06545 -0.30342 0.50132 -0.41298 0.13404 0.04090 0.14625 -0.25905 0.55475 -0.02089 0.24770 0.54781 1.33869 -0.52541 -0.24164 0.11109 -0.26375 -0.50042 0.95825 -0.81958 -0.21120 0.21668 -0.45924 0.42155 -0.25075 0.22064 0.68687 -0.16005 -0.24343 -0.80281 -0.48446 -0.45880 0.28373 -0.20626 -0.37121 -0.47739 0.60184 0.35511 -0.32250 0.32377 -1.26762 -0.72629 0.09849 0.80102 -0.00718 0.44500 -0.50879 -0.02903 -1.66752 -0.06879 -0.10308 0.11886 -0.43693 -0.17701 0.56442 1.94200 -0.49240 0.42327 0.18523 1.39583 0.52694 -0.15389 -0.11441 0.69870 -0.00714 -0.31825 -0.21758 -0.16210 -0.04545 -0.07437 -0.08623 -0.05685 0.04824 -0.00817 -0.04143 0.02410 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15942 0.83079 0.83894 0.73922 0.90314 0.93846 1.17220 0.01237 0.10335 0.34468 1.17432 0.81410 0.72832 0.55139 0.87090 0.90713 0.85406 0.04653 0.19009 0.03786 1.17437 0.81406 0.73609 0.55724 0.86089 0.89584 0.84006 0.06045 0.16496 0.06225 1.17425 0.81417 0.72531 0.60663 0.91379 0.87632 0.89596 0.27916 0.12381 0.11132 1.17427 0.81423 0.72538 0.60551 0.90031 0.85920 0.91412 0.18038 0.08424 0.21355 1.17429 0.81414 0.72774 0.60566 0.87371 0.88155 0.91570 0.10644 0.13705 0.22276 1.17431 0.81416 0.73415 0.61591 0.88747 0.82189 0.93899 0.10966 0.09896 0.25180 1.17425 0.81426 0.73859 0.67589 0.82258 0.95196 0.92662 0.10161 0.25768 0.21046 0.52295 0.23171 0.52366 0.22149 0.51948 0.24282 0.51721 0.25497 0.51962 0.26355 0.52100 0.24393 0.52049 0.27216 0.51652 0.24503 0.52166 0.24901 0.52120 0.27281 0.51834 0.24864 0.52029 0.28995 0.51765 0.24828 -0.1205 0.4353 1.1664 1.2508 -48.7358 -49.2528 -51.5958 0.5640 0.9096 -1.2919 1.1256 0.6087 -1.7344 0.5640 0.9096 -1.2919 0.3044 -1.4084 -2.2931 0.3733 -0.8822 0.9701 -3.8041 1.4633 0.3903 -0.6830 -619.6108 -297.3172 -224.8416 -3.3546 -16.4839 -7.8274 0.7320 -0.1297 -0.8727 -151.9102 -144.0493 -86.5967 -2.4822 -2.2786 2.0647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418759 0.000000 1.508970 2.257060 0.000000 2.412248 1.557405 1.560467 0.000000 2.925408 1.559761 2.442231 2.418651 0.000000 2.465455 2.448614 1.554861 2.419812 1.575010 0.000000 1.514489 1.559469 2.385132 2.399069 2.526112 2.944097 0.000000 1.476457 3.583692 2.514608 3.237951 4.357122 3.800580 2.505533 0.000000 3.404606 1.101905 3.315482 2.276949 2.253542 3.450603 2.238191 4.420399 0.000000 2.162395 3.317429 1.101389 2.288158 3.447570 2.248889 3.348541 2.633913 4.335442 0.000000 2.713865 2.240402 2.240394 1.104973 3.435179 3.434108 2.677354 3.039497 2.690548 2.694554 0.000000 3.416609 2.236128 2.246487 1.104309 2.679244 2.684268 3.414814 4.256326 2.710392 2.740678 1.804469 0.000000 3.279996 2.218578 3.215039 3.387638 1.104496 2.241182 2.713785 4.734988 2.729676 4.224663 4.317410 3.766991 0.000000 3.945258 2.209471 3.201702 2.857608 1.105385 2.231954 3.498610 5.330922 2.529388 4.095605 3.889946 2.689758 1.785358 0.000000 3.435519 3.207890 2.207010 2.859391 2.234177 1.105745 3.963598 4.639702 4.094064 2.532656 3.888443 2.697933 2.994034 2.390022 0.000000 2.612175 3.212165 2.194188 3.375921 2.242880 1.102130 3.277973 3.905150 4.225510 2.698098 4.299551 3.766085 2.418800 3.000653 1.794251 0.000000 2.172595 2.227076 3.177050 3.379900 2.724236 3.320581 1.106146 3.185932 2.726279 4.149254 3.768787 4.309132 2.443012 3.725535 4.398936 3.374469 0.000000 2.176368 2.209640 3.120197 2.819472 3.502982 3.958044 1.112056 2.536410 2.507571 3.942257 2.655815 3.860830 3.724095 4.364971 4.919669 4.347117 1.798315 0.000000 2.120969 4.381352 2.778987 3.805520 4.918738 4.024621 3.454532 1.104791 5.312271 2.470707 3.675439 4.689705 5.333434 5.862246 4.714816 3.996834 4.074291 3.624085 0.000000 2.192329 3.675484 2.859495 3.086642 4.736476 4.325907 2.830986 1.120458 4.344178 2.926583 2.516544 4.059159 5.265038 5.593626 5.063479 4.666735 3.715275 2.512907 1.801780 0.000000 2.115703 4.142494 3.455173 4.119954 4.936914 4.554512 2.764795 1.105108 4.870033 3.683130 3.897410 5.190740 5.103240 5.975618 5.495147 4.498664 3.143287 2.607907 1.783215 1.794861 0.000000 3.5403186 1.9225244 1.7368361 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2756 LenP2D= 10356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.612774717500 -328.661117302055 -0.048342584555 -328.797432817793 -0.136315515738 -328.798530454963 -0.001097637170 -328.800526067016 -0.001995612053 -328.800561909437 -0.000035842421 -328.800569092308 -0.000007182871 -328.800854611272 -0.000285518964 -328.800854723722 -0.000000112450 -328.800854722869 0.000000000853 -328.800854734564 -0.000000011695 -328.800854734642 -0.000000000078 -328.800854734668 -0.000000000025 -328.800854734667 0.000000000001 -328.800854735 14 3.276414397754e+02 -1.595301607607e+03 5.230520320382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17108607. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73930302e-02 1.71277219e-01 4.58887340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017109672 -0.008687993 -0.004647781 -0.011815164 0.017570784 0.000563304 -0.007476794 -0.017854205 -0.004561619 -0.003031847 0.000186733 0.016124460 -0.006881107 0.006414587 -0.003099884 -0.003679403 -0.014048637 -0.001368607 -0.008395638 0.006356986 -0.007637151 0.007473714 -0.006052958 -0.007885068 -0.001919713 0.006995504 0.000712005 0.007609801 -0.002716387 -0.001300635 0.004450827 0.001800647 0.004183572 -0.003697087 -0.001426067 0.004136909 -0.001227274 0.003785578 -0.004923457 -0.006200489 0.003151762 0.001395155 -0.002672024 -0.006504547 0.002945626 0.005091181 -0.002333874 -0.002176477 -0.000925551 0.003838860 -0.006544210 0.006801985 0.005465772 0.003743938 0.001952015 -0.006050329 0.000167023 0.004300405 0.005807505 0.013600841 0.003132492 0.004300282 -0.003427944 0.017854205 0.006880326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -328.807779595350 -328.807787030650 -0.000007435300 -328.807786953545 0.000000077106 -328.807787087196 -0.000000133651 -328.807787088687 -0.000000001491 -328.807787088991 -0.000000000304 -328.807787088999 -0.000000000008 -328.807787089001 -0.000000000002 -328.807787089 8 3.270378211346e+02 -1.580524364921e+03 5.160785201844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17107478. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 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 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 -13.974352 -9.915732 -9.906574 -9.902541 -9.897564 -9.885099 -9.884361 -9.879177 -0.841136 -0.732278 -0.656832 -0.628153 -0.605961 -0.537571 -0.499446 -0.468825 -0.449240 -0.419129 -0.401460 -0.366519 -0.355949 -0.347850 -0.345881 -0.313021 -0.302751 -0.292138 -0.289355 -0.279756 -0.269617 -0.258667 -0.147923 0.083453 0.095382 0.100516 0.108077 0.114375 0.122878 0.132125 0.134911 0.148251 0.151120 0.159541 0.168187 0.184578 0.186809 0.196242 0.207063 0.222661 0.229244 0.233320 0.244080 0.267842 0.276572 0.283190 0.298418 0.303269 0.310163 0.334575 0.338190 0.363066 0.379413 0.400726 0.409805 0.419404 0.437729 0.453624 0.458526 0.463073 0.471557 0.484373 0.520819 0.534057 0.564067 0.609720 0.750819 0.785493 0.818887 0.892754 0.909534 0.926523 0.964764 1.009092 1.021346 1.030068 1.042567 1.097528 1.104446 1.121381 1.153154 1.163097 1.196126 1.217131 1.222919 1.238970 1.319157 1.371941 1.460715 1.568009 22.483479 22.567447 22.591696 22.623948 22.638964 22.671378 22.682891 31.552366 22.049661 15.959268 15.958343 15.957734 15.958643 15.956999 15.958428 15.957541 1.559245 1.500370 1.443756 1.423274 1.450654 1.439763 1.364586 1.325056 1.043933 1.007072 0.972694 1.113905 1.262393 1.073383 1.119521 1.162110 1.231117 1.268725 1.325062 1.293814 1.290248 1.357154 1.734460 1.139005 1.315146 1.203738 1.158381 1.126230 1.215446 1.161648 1.048356 1.286956 1.222811 1.340920 1.109211 1.281988 1.372114 1.231678 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15948 0.83081 0.83809 0.74910 0.88864 0.92804 1.16840 0.02383 0.12266 0.35827 1.17439 0.81412 0.72730 0.57196 0.85905 0.89678 0.84193 0.05294 0.18536 0.04732 1.17445 0.81408 0.73568 0.57417 0.85081 0.88188 0.82827 0.06494 0.15909 0.07464 1.17433 0.81419 0.72452 0.62559 0.90577 0.86035 0.88345 0.25885 0.13207 0.11495 1.17433 0.81425 0.72437 0.62570 0.89235 0.84470 0.90576 0.17878 0.09336 0.20015 1.17434 0.81418 0.72676 0.62321 0.86605 0.87017 0.90936 0.10741 0.14199 0.20740 1.17439 0.81419 0.73277 0.63379 0.87488 0.80980 0.92810 0.11264 0.10577 0.23264 1.17431 0.81432 0.73685 0.68485 0.80898 0.94412 0.91958 0.09976 0.25109 0.21788 0.51779 0.24796 0.52013 0.24179 0.51510 0.25743 0.51346 0.26700 0.51551 0.27473 0.51653 0.25618 0.51537 0.27946 0.51308 0.25373 0.51683 0.26392 0.51511 0.28558 0.51395 0.25760 0.51020 0.30660 0.51347 0.25566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.067317 -0.171138 -0.157993 -0.494083 -0.453739 -0.440880 -0.418969 -0.651728 0.234247 0.238078 0.227476 0.219543 0.209759 0.227293 0.205170 0.233195 0.219250 0.199308 0.228452 0.183205 0.230871 0.00000 -4.15448016e-02 1.68575857e-01 4.14501252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1056 0.4285 1.0536 1.1422 -48.7108 -49.1300 -51.7892 0.3718 0.8448 -1.2977 1.1658 0.7467 -1.9125 0.3718 0.8448 -1.2977 1.5463 -1.4284 -3.5136 0.5223 -0.7138 0.7381 -3.2129 1.6677 -0.0305 -0.5619 -644.5285 -305.1777 -231.5097 -2.1120 -16.7410 -5.9052 0.9340 -0.4554 -1.0316 -156.8823 -149.8113 -89.8323 -2.9837 -2.2713 2.6179 0 -328.8077871 2.839E-9 3.838E-5 0.8667693,0.5551646,-1.4219339,0.2764163,0.6281019,-0.9647747 C01 [X(C7H13N1)] -0.0415448 0.1685759 0.4145013 @ 0.000064057 0.000059097 -0.000118209 0.000029205 0.000003404 0.000006534 0.000054349 -0.000065715 0.000088846 0.000039133 -0.000004937 -0.000016226 0.000021933 0.000081592 -0.000086228 0.000030062 0.000000456 0.000039670 0.000000026 0.000018180 0.000037074 -0.000105098 0.000040184 0.000042631 -0.000009335 -0.000008504 0.000014128 -0.000059365 -0.000009103 0.000012243 -0.000000111 -0.000017522 0.000019401 0.000007383 -0.000015785 0.000027228 -0.000043070 0.000006589 0.000015520 -0.000014546 0.000024974 0.000046100 -0.000023033 -0.000027354 -0.000018535 -0.000028494 -0.000020460 0.000002114 -0.000006136 0.000006339 -0.000015068 -0.000003718 -0.000010921 -0.000022021 -0.000001775 -0.000028126 -0.000011849 0.000020955 -0.000004604 -0.000017072 0.000027579 -0.000027785 -0.000046284 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000020618 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12810.inp" -scrdir="/scratch/" chk=000020618-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 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 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 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 (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| 0.000263 0.000061 0.014684 0.003369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 408.6002116260 106 244 106 31 31 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 21 21 21 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418759 0.000000 1.508970 2.257060 0.000000 2.412248 1.557406 1.560468 0.000000 2.925408 1.559761 2.442232 2.418651 0.000000 2.465455 2.448615 1.554862 2.419812 1.575010 0.000000 1.514488 1.559469 2.385132 2.399069 2.526112 2.944097 0.000000 1.476457 3.583692 2.514607 3.237951 4.357122 3.800580 2.505533 0.000000 3.404606 1.101905 3.315482 2.276949 2.253541 3.450603 2.238191 4.420399 0.000000 2.162395 3.317430 1.101389 2.288159 3.447571 2.248889 3.348541 2.633913 4.335442 0.000000 2.713865 2.240402 2.240395 1.104973 3.435179 3.434109 2.677353 3.039496 2.690549 2.694554 0.000000 3.416609 2.236129 2.246488 1.104309 2.679244 2.684268 3.414814 4.256326 2.710392 2.740678 1.804469 0.000000 3.279995 2.218577 3.215039 3.387638 1.104496 2.241181 2.713785 4.734987 2.729676 4.224663 4.317410 3.766990 0.000000 3.945258 2.209472 3.201703 2.857608 1.105385 2.231953 3.498610 5.330922 2.529388 4.095605 3.889947 2.689758 1.785358 0.000000 3.435520 3.207891 2.207011 2.859392 2.234178 1.105745 3.963599 4.639702 4.094064 2.532656 3.888443 2.697933 2.994034 2.390022 0.000000 2.612175 3.212165 2.194187 3.375921 2.242880 1.102130 3.277973 3.905150 4.225509 2.698097 4.299550 3.766085 2.418800 3.000652 1.794250 0.000000 2.172595 2.227076 3.177050 3.379900 2.724236 3.320581 1.106147 3.185933 2.726279 4.149255 3.768787 4.309133 2.443012 3.725536 4.398936 3.374469 0.000000 2.176367 2.209640 3.120197 2.819472 3.502983 3.958044 1.112057 2.536410 2.507572 3.942258 2.655815 3.860830 3.724095 4.364972 4.919669 4.347116 1.798315 0.000000 2.120969 4.381352 2.778986 3.805520 4.918738 4.024621 3.454532 1.104791 5.312271 2.470707 3.675438 4.689705 5.333433 5.862246 4.714816 3.996834 4.074291 3.624084 0.000000 2.192329 3.675484 2.859495 3.086642 4.736476 4.325908 2.830986 1.120458 4.344179 2.926583 2.516544 4.059159 5.265038 5.593626 5.063480 4.666735 3.715275 2.512906 1.801780 0.000000 2.115703 4.142494 3.455173 4.119954 4.936914 4.554512 2.764795 1.105109 4.870034 3.683130 3.897410 5.190740 5.103240 5.975619 5.495147 4.498664 3.143287 2.607907 1.783215 1.794861 0.000000 C7H13N 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,4,7,2,3,1/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3s5;s1s2;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 3.5403178 1.9225243 1.7368360 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= 2775 NPrTT= 13737 LenC2= 2756 LenP2D= 10356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.637408210184 -328.681761056743 -0.044352846559 -328.804773552544 -0.123012495801 -328.805331421089 -0.000557868545 -328.807334227982 -0.002002806893 -328.807370656328 -0.000036428346 -328.807378437895 -0.000007781567 -328.807810692660 -0.000432254765 -328.807810932217 -0.000000239558 -328.807810927451 0.000000004766 -328.807810955436 -0.000000027984 -328.807810955563 -0.000000000127 -328.807810955623 -0.000000000060 -328.807810955620 0.000000000003 -328.807810956 14 3.270377704001e+02 -1.580524269776e+03 5.160784767945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17107658. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17110310. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.52D-15 1.52D-09 XBig12= 6.83D+01 2.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.52D-15 1.52D-09 XBig12= 3.79D+00 3.10D-01. 63 vectors produced by pass 2 Test12= 3.52D-15 1.52D-09 XBig12= 5.31D-03 9.77D-03. 63 vectors produced by pass 3 Test12= 3.52D-15 1.52D-09 XBig12= 7.44D-07 1.07D-04. 26 vectors produced by pass 4 Test12= 3.52D-15 1.52D-09 XBig12= 2.53D-11 5.32D-07. 3 vectors produced by pass 5 Test12= 3.52D-15 1.52D-09 XBig12= 1.13D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.743 0.604 74.181 0.708 -1.149 69.471 123.496 0.760 120.157 -0.083 -2.528 115.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.900S 2017-04-25T16:28:32.000+02:00 -13.97435 -9.91573 -9.90658 -9.90254 -9.89756 -9.88510 -9.88436 -9.87918 -0.84114 -0.73228 -0.65683 -0.62815 -0.60596 -0.53757 -0.49945 -0.46883 -0.44924 -0.41913 -0.40146 -0.36652 -0.35595 -0.34785 -0.34588 -0.31302 -0.30275 -0.29214 -0.28935 -0.27976 -0.26962 -0.25867 -0.14792 0.08346 0.09538 0.10052 0.10808 0.11437 0.12288 0.13212 0.13491 0.14825 0.15112 0.15955 0.16819 0.18458 0.18680 0.19624 0.20706 0.22266 0.22925 0.23332 0.24408 0.26784 0.27657 0.28319 0.29842 0.30327 0.31016 0.33458 0.33819 0.36307 0.37941 0.40074 0.40981 0.41941 0.43773 0.45362 0.45853 0.46307 0.47156 0.48438 0.52082 0.53405 0.56407 0.60972 0.75082 0.78550 0.81889 0.89275 0.90953 0.92653 0.96476 1.00909 1.02134 1.03007 1.04256 1.09753 1.10444 1.12138 1.15315 1.16310 1.19613 1.21713 1.22292 1.23897 1.31916 1.37193 1.46071 1.56800 22.48348 22.56745 22.59169 22.62394 22.63896 22.67137 22.68289 31.55237 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 N C C C C C C C H H H H H H H H H H H H H -0.067334 -0.171209 -0.158102 -0.494041 -0.453739 -0.440766 -0.418904 -0.651700 0.234252 0.238097 0.227473 0.219542 0.209746 0.227307 0.205153 0.233171 0.219235 0.199310 0.228447 0.183198 0.230864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.067334 0.063044 0.079994 -0.047026 -0.016686 -0.002442 -0.000358 -0.009191 0.00000 -3.22097330e-02 1.52035856e-01 4.21590661e-01 8.37429140e+01 6.04486864e-01 7.41807871e+01 7.07752585e-01 -1.14895361e+00 6.94705306e+01 -31.0594 -0.0002 0.0005 0.0007 13.0077 28.3418 109.5999 206.8669 250.0492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 109.5393 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