Gaussian 09 GINC-KIMIK2032 CBGUSER 000230244 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23210.inp" -scrdir="/scratch/" chk=000230244.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 000230244 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 16 7 15 15 14 15 26 5 6 9 8 10 7 17 11 11 18 12 19 13 20 21 13 22 23 16 24 25 27 28 29 1.3994 1.4037 1.2071 1.4883 1.3944 1.0226 1.4215 1.4266 1.4327 1.4316 1.4309 1.3782 1.087 1.4225 1.372 1.0909 1.3717 1.0886 1.3721 1.0893 1.0936 1.4264 1.0893 1.0883 1.5246 1.1147 1.1174 1.0986 1.096 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 14 14 15 5 5 6 4 4 8 4 4 7 1 1 6 5 5 11 4 4 12 5 5 13 7 7 8 9 9 13 10 10 12 3 3 3 16 16 24 1 1 2 14 14 14 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 26 26 6 9 9 8 10 10 7 17 17 6 11 11 11 18 18 12 19 19 13 20 20 8 21 21 13 22 22 12 23 23 16 24 25 24 25 25 2 3 3 27 28 29 28 29 29 122.9301 118.242 116.1276 117.6246 119.4693 119.1534 121.3773 119.4011 119.128 121.4709 118.5933 120.3795 121.0268 112.7943 124.0297 123.1487 121.1294 118.6254 120.2452 120.3403 118.5972 121.0625 120.5258 118.6046 120.8697 118.2573 120.0556 121.6825 120.5491 120.8375 118.6134 120.3035 120.9719 118.7247 112.5434 106.7814 108.8489 110.9298 110.5041 107.0087 125.0058 106.0922 128.8167 111.7779 112.5039 110.8929 107.37 106.8344 107.1637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 15 15 15 26 26 26 14 14 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 8 8 4 4 17 17 1 1 6 6 5 5 18 18 4 4 19 19 5 5 20 20 9 9 22 22 3 3 3 24 24 24 25 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 15 15 14 14 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 6 11 2 3 16 24 25 16 24 25 1 2 1 2 8 10 8 10 7 17 7 17 12 19 12 19 11 18 11 18 13 20 13 20 1 11 1 11 8 21 8 21 7 21 7 21 13 22 13 22 12 23 12 23 10 23 10 23 27 28 29 27 28 29 27 28 29 -168.6729 13.1764 9.7245 -167.1645 88.5829 -149.4683 -34.2677 -59.5961 62.3526 177.5532 -158.4959 24.7747 -10.792 172.4786 -0.03 -179.9615 179.9271 -0.0045 -0.2195 -179.9726 179.8244 0.0714 0.0017 179.9993 179.9579 -0.0445 0.1635 -179.7927 -179.9067 0.1371 0.0006 179.9917 -179.9294 0.0616 -177.8152 0.3543 1.9362 -179.8943 177.7397 -3.0265 -0.224 179.0098 -0.0432 -179.2639 179.9123 0.6916 0.0049 -179.9958 -179.9927 0.0066 0.0059 -179.9998 -179.9849 0.0094 -0.0088 179.9968 179.9919 -0.0025 -62.1126 58.7849 178.7883 178.3198 -60.7827 59.2208 59.8047 -179.2977 -59.2943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6546 LenP2D= 21759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00088 0.00428 0.00564 0.00779 0.01703 0.01715 0.01730 0.01826 0.01903 0.01930 0.01954 0.01994 0.02061 0.02069 0.02074 0.02097 0.02144 0.02186 0.02236 0.02275 0.04172 0.05359 0.05494 0.05656 0.05847 0.09718 0.12719 0.13879 0.15336 0.15935 0.15991 0.15998 0.16000 0.16001 0.16007 0.16016 0.16054 0.16095 0.21567 0.21999 0.22268 0.22352 0.23570 0.23846 0.24307 0.24676 0.24826 0.26002 0.26934 0.30181 0.32092 0.32167 0.33835 0.33948 0.34083 0.34255 0.34325 0.34718 0.34898 0.34916 0.35002 0.35063 0.35233 0.35816 0.38502 0.38764 0.39165 0.39852 0.40240 0.41645 0.43099 0.44265 0.45014 0.48069 0.48280 0.48641 0.49949 0.53157 0.63795 0.87351 RFO step: Lambda=-3.42820288D-09. 1 2 3 0.00169936 0.00000194 0.00000000 0.00000142 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.69057 2.70093 2.36949 2.78077 2.59556 1.92937 2.74021 2.70351 2.71263 2.70825 2.70982 2.63670 2.06901 2.70624 2.63733 2.07189 2.63913 2.07225 2.63943 2.07251 2.06081 2.70711 2.07053 2.07018 2.91600 2.09203 2.08430 2.08565 2.08960 2.08869 2.15115 2.13520 2.09820 2.04759 2.07831 2.07524 2.12963 2.07030 2.07846 2.13442 2.09882 2.10102 2.08334 2.00023 2.16013 2.12123 2.12640 2.07451 2.08227 2.10633 2.07645 2.10040 2.10780 2.07466 2.10072 2.07131 2.09485 2.11677 2.10155 2.09599 2.08565 2.09699 2.09906 2.08714 1.96851 1.90177 1.86106 1.92445 1.92545 1.87950 2.20086 1.86733 2.21500 1.93099 1.94553 1.92173 1.89038 1.89107 1.88251 -2.76259 0.43906 0.04344 -3.09907 1.90186 -2.23824 -0.21415 -1.16662 0.97647 3.00055 -3.10002 0.04064 -0.02953 3.11113 0.00241 -3.14014 -3.14015 0.00048 -0.00230 -3.13947 3.14029 0.00312 -0.00105 -3.14152 3.13955 -0.00093 0.00057 -3.14050 -3.14004 0.00208 0.00012 3.14116 3.14072 -0.00142 -3.08378 -0.00077 0.05343 3.13644 3.08124 -0.08465 0.00372 3.12102 -0.00358 -3.12057 3.13748 0.02050 0.00101 -3.14055 3.14147 -0.00010 -0.00018 3.14116 -3.14121 0.00013 -0.00039 3.14146 3.14117 -0.00017 -1.05594 1.04874 3.13731 3.09687 -1.08163 1.00694 1.02306 3.12774 -1.06688 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00025 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00013 -0.00016 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00009 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00199 0.00219 -0.00003 -0.00003 -0.00013 -0.00014 -0.00013 0.00010 0.00009 0.00011 0.00010 0.00010 -0.00013 -0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00021 0.00001 0.00020 -0.00001 -0.00020 -0.00021 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 0.00003 -0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00011 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00009 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00080 0.00085 0.00044 0.00039 -0.00032 -0.00031 -0.00032 -0.00047 -0.00046 -0.00047 0.00004 -0.00001 0.00017 0.00012 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00006 0.00000 -0.00006 -0.00007 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00020 0.00017 0.00020 0.00019 0.00017 0.00020 0.00021 0.00018 0.00021 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00035 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00020 -0.00025 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00010 0.00009 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00279 0.00305 0.00040 0.00036 -0.00046 -0.00046 -0.00045 -0.00037 -0.00037 -0.00036 0.00014 0.00009 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00027 0.00001 0.00026 0.00000 -0.00026 -0.00029 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 0.00011 0.00013 0.00012 0.00012 0.00014 0.00013 0.00013 0.00014 2.69060 2.70090 2.36949 2.78078 2.59556 1.92936 2.74022 2.70353 2.71261 2.70827 2.70980 2.63667 2.06901 2.70621 2.63732 2.07189 2.63914 2.07225 2.63944 2.07251 2.06082 2.70709 2.07052 2.07018 2.91601 2.09202 2.08430 2.08565 2.08959 2.08869 2.15080 2.13518 2.09819 2.04762 2.07831 2.07525 2.12963 2.07032 2.07845 2.13441 2.09878 2.10103 2.08337 2.00043 2.15988 2.12126 2.12636 2.07451 2.08231 2.10633 2.07646 2.10039 2.10781 2.07467 2.10071 2.07132 2.09487 2.11673 2.10154 2.09598 2.08567 2.09699 2.09904 2.08715 1.96854 1.90175 1.86107 1.92445 1.92543 1.87951 2.20075 1.86742 2.21501 1.93097 1.94554 1.92175 1.89039 1.89106 1.88252 -2.75980 0.44211 0.04385 -3.09872 1.90140 -2.23869 -0.21460 -1.16699 0.97610 3.00019 -3.09988 0.04073 -0.02948 3.11113 0.00242 -3.14013 -3.14014 0.00049 -0.00232 -3.13948 3.14028 0.00311 -0.00106 -3.14153 3.13953 -0.00093 0.00057 -3.14051 -3.14003 0.00208 0.00012 3.14115 3.14072 -0.00144 -3.08352 -0.00077 0.05369 3.13644 3.08098 -0.08493 0.00373 3.12100 -0.00359 -3.12055 3.13748 0.02052 0.00101 -3.14055 3.14146 -0.00010 -0.00019 3.14115 -3.14121 0.00013 -0.00038 3.14147 3.14118 -0.00016 -1.05583 1.04885 3.13744 3.09700 -1.08151 1.00708 1.02319 3.12787 -1.06673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.006232 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.573604e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 16 7 15 15 14 15 26 5 6 9 8 10 7 17 11 11 18 12 19 13 20 21 13 22 23 16 24 25 27 28 29 1.4238 1.4293 1.2539 1.4715 1.3735 1.021 1.4501 1.4306 1.4355 1.4331 1.434 1.3953 1.0949 1.4321 1.3956 1.0964 1.3966 1.0966 1.3967 1.0967 1.0905 1.4325 1.0957 1.0955 1.5431 1.1071 1.103 1.1037 1.1058 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 14 14 15 5 5 6 4 4 8 4 4 7 1 1 6 5 5 11 4 4 12 5 5 13 7 7 8 9 9 13 10 10 12 3 3 3 16 16 24 1 1 2 14 14 14 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 15 26 26 6 9 9 8 10 10 7 17 17 6 11 11 11 18 18 12 19 19 13 20 20 8 21 21 13 22 22 12 23 23 16 24 25 24 25 25 2 3 3 27 28 29 28 29 29 123.2521 122.3377 120.2182 117.3182 119.0783 118.9027 122.0189 118.6195 119.087 122.2935 120.2534 120.3794 119.3668 114.6049 123.7662 121.5373 121.8339 118.8605 119.3055 120.6837 118.972 120.3443 120.7682 118.8694 120.3624 118.6771 120.0259 121.2819 120.4097 120.0914 119.4989 120.1487 120.2671 119.5842 112.7875 108.9636 106.6308 110.263 110.3204 107.6875 126.0999 106.9901 126.9099 110.6375 111.4708 110.1071 108.3109 108.3505 107.8601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 15 15 15 26 26 26 14 14 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 8 8 4 4 17 17 1 1 6 6 5 5 18 18 4 4 19 19 5 5 20 20 9 9 22 22 3 3 3 24 24 24 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 7 7 15 15 14 14 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 6 11 2 3 16 24 25 16 24 25 1 2 1 2 8 10 8 10 7 17 7 17 12 19 12 19 11 18 11 18 13 20 13 20 1 11 1 11 8 21 8 21 7 21 7 21 13 22 13 22 12 23 12 23 10 23 10 23 27 28 29 27 28 29 27 28 -158.285 25.1563 2.4891 -177.5637 108.9683 -128.2415 -12.27 -66.8426 55.9475 171.9191 -177.618 2.3286 -1.692 178.2546 0.1379 -179.9169 -179.9176 0.0276 -0.1318 -179.8785 179.9255 0.1788 -0.0601 -179.9958 179.8827 -0.053 0.0324 -179.9373 -179.9109 0.1194 0.0069 179.9754 179.9499 -0.0816 -176.6879 -0.0443 3.0614 179.7049 176.5418 -4.8499 0.2132 178.8214 -0.2052 -178.7953 179.7644 1.1743 0.0579 -179.9405 179.9927 -0.0056 -0.0101 179.9753 -179.9781 0.0072 -0.0224 179.9921 179.976 -0.0095 -60.5011 60.0885 179.7547 177.4377 -61.9727 57.6935 58.6168 179.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317640 0.000000 2.236046 2.347716 0.000000 3.638546 5.204243 5.870620 0.000000 4.180646 5.173796 6.336224 1.421546 0.000000 2.313466 4.193723 4.525218 1.426575 2.459926 0.000000 1.399373 2.868735 3.570784 2.411749 2.785655 1.378216 0.000000 3.709180 4.113512 5.633253 2.463399 1.431584 2.826160 2.398676 0.000000 4.805706 6.562168 7.002655 1.432658 2.461209 2.493174 3.733856 3.769216 0.000000 5.610359 6.512840 7.763714 2.459401 1.430935 3.763203 4.216471 2.497181 2.815990 0.000000 2.491893 2.797780 4.279914 2.839457 2.441844 2.463100 1.422455 1.371995 4.271771 3.751730 0.000000 6.037208 7.606225 8.259771 2.433015 2.818661 3.741135 4.844695 4.250121 1.371733 2.427450 5.086056 0.000000 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0.000000 6.235480 6.804475 8.291220 3.438730 2.174122 4.630567 4.842261 2.712788 3.905302 1.089343 4.079887 3.423534 2.145494 9.484275 7.020540 10.103446 5.586277 2.472467 4.993814 0.000000 2.762104 2.136676 4.015500 3.932621 3.444659 3.439616 2.185788 2.157434 5.365105 4.651695 1.093633 6.159034 5.859725 4.945094 2.689926 5.785393 4.331351 2.495944 5.974479 4.799984 0.000000 6.947379 8.620635 9.146418 3.429168 3.907641 4.634319 5.826626 5.339191 2.144800 3.399319 6.155469 1.089313 2.170153 10.530717 8.242525 10.853697 4.817145 5.944565 2.491798 4.305871 7.234498 0.000000 7.459071 8.588913 9.671595 3.908416 3.429359 5.334964 6.109922 4.639423 3.400905 2.145683 5.851734 2.170540 1.088295 10.988014 8.535781 11.465718 5.963319 4.792072 4.307533 2.491086 6.788480 2.471138 0.000000 4.336564 3.832542 2.101315 7.967059 8.389951 6.618951 5.651672 7.582761 9.085541 9.809387 6.214602 10.351853 10.682972 1.114708 3.317725 2.186622 6.522912 8.202210 9.017294 10.276087 5.743124 11.226818 11.750251 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16.2446 -12.0343 -4.2103 -4.9521 5.9008 -3.3739 52.3512 38.1896 67.1350 9.6050 4.8855 36.3853 -26.0335 8.0857 25.5810 9.5346 -5358.3125 -258.3409 -713.2872 -48.4991 196.5933 27.3851 64.7873 226.9169 38.2670 -1129.5681 -1139.9426 -170.4187 -23.1249 87.7820 -0.6159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393085 0.000000 2.253132 2.351027 0.000000 3.706091 5.300785 5.952429 0.000000 4.258816 5.290598 6.441105 1.450059 0.000000 2.372396 4.274141 4.592876 1.430634 2.483107 0.000000 1.423790 2.954470 3.617637 2.450498 2.839027 1.395284 0.000000 3.763468 4.239960 5.729518 2.479394 1.433144 2.831829 2.432443 0.000000 4.877737 6.649572 7.082475 1.435460 2.485014 2.506973 3.774517 3.786081 0.000000 5.691445 6.630861 7.873160 2.486089 1.433972 3.787712 4.272775 2.511189 2.840960 0.000000 2.518845 2.920998 4.352559 2.865167 2.472167 2.467378 1.432080 1.395616 4.300315 3.790276 0.000000 6.134232 7.719637 8.369045 2.461089 2.849796 3.778385 4.911498 4.282540 1.396570 2.452118 5.137719 0.000000 6.479938 7.713452 8.719822 2.854205 2.460960 4.284572 5.115164 3.782608 2.455189 1.396728 4.933123 1.432541 0.000000 3.668470 2.923946 1.471519 7.345025 7.730700 6.013507 4.961356 6.884946 8.507573 9.149820 5.493109 9.776187 10.066217 0.000000 1.429268 1.253881 1.373509 4.933945 5.239697 3.691971 2.510306 4.430120 6.185481 6.657317 3.048057 7.387289 7.593176 2.492820 0.000000 4.548995 3.912078 2.511056 8.078663 8.590398 6.724360 5.838595 7.858884 9.129912 10.000619 6.505576 10.430342 10.827267 1.543083 3.507943 0.000000 2.548539 4.739856 4.539303 2.197670 3.481852 1.094873 2.154968 3.926443 2.758913 4.678958 3.452338 4.148557 4.942466 5.982163 3.925573 6.540380 0.000000 4.665605 4.706900 6.454592 3.470734 2.184685 3.928223 3.428823 1.096397 4.665397 2.740070 2.155863 4.922652 4.130282 7.485982 5.122560 8.511578 5.022808 0.000000 4.978979 6.973491 7.065005 2.188149 3.476058 2.736928 4.125152 4.663793 1.096589 3.937549 4.939949 2.168015 3.452485 8.504025 6.343371 9.013433 2.533161 5.620237 0.000000 6.324859 6.939356 8.416097 3.476014 2.185796 4.665133 4.909408 2.740677 3.937682 1.096725 4.131694 3.450572 2.168463 9.610826 7.137441 10.521933 5.631168 2.511639 5.034271 0.000000 2.780894 2.297018 4.098027 3.955396 3.465049 3.447005 2.191591 2.171996 5.390644 4.680449 1.090533 6.205209 5.909447 5.020608 2.781158 6.130232 4.339182 2.498716 6.011434 4.841265 0.000000 7.039702 8.726950 9.246656 3.455040 3.945397 4.668100 5.890219 5.378208 2.164561 3.437975 6.209215 1.095675 2.190534 10.669698 8.333067 11.259527 4.857154 6.000764 2.499912 4.347923 7.283690 0.000000 7.562851 8.716612 9.798030 3.949613 3.455514 5.380045 6.186186 4.674041 3.440520 2.166426 5.910331 2.191313 1.095494 11.131958 8.650884 11.897925 6.020533 4.839469 4.348870 2.503250 6.837917 2.512906 0.000000 4.285988 3.741594 2.109434 7.985146 8.381951 6.643230 5.608769 7.529032 9.131984 9.801173 6.136445 10.410822 10.715041 1.107054 3.245187 2.188590 6.573378 8.113837 9.100555 10.257774 5.640338 11.294294 11.782040 0.000000 3.917310 2.458229 2.076277 7.453448 7.636856 6.223773 5.022136 6.635087 8.714075 9.016916 5.269352 9.905431 10.043034 1.102962 2.535098 2.186254 6.375771 7.096187 8.841901 9.362020 4.614931 10.857902 11.076637 1.784393 0.000000 2.306246 3.221894 1.020978 5.860366 6.548760 4.445839 3.726729 6.029644 6.850558 7.976779 4.713196 8.191950 8.692437 2.172568 2.053306 2.913269 4.173366 6.861120 6.693434 8.623035 4.659622 8.995524 9.784126 2.517873 3.006037 0.000000 4.437347 3.680248 2.790604 7.719798 8.208293 6.428732 5.585944 7.511626 8.752890 9.581491 6.223168 10.015512 10.392682 2.190826 3.430179 1.103680 6.283767 8.157586 8.663996 10.096578 5.895905 10.839107 11.444330 3.106447 2.526590 3.273380 0.000000 4.741443 4.635072 2.801119 8.203591 8.882473 6.803486 6.095262 8.296269 9.132956 10.299664 6.958688 10.481220 11.014804 2.202935 3.971270 1.105768 6.445092 9.046329 8.886843 10.913525 6.723148 11.238884 12.100231 2.562765 3.112888 2.803396 1.790998 0.000000 5.566556 4.639820 3.456736 9.120150 9.562051 7.782361 6.834926 8.749792 10.203329 10.964460 7.391442 11.489411 11.839461 2.185272 4.420674 1.105285 7.634080 9.328763 10.109649 11.432467 6.908640 12.334868 12.901728 2.514639 2.535419 3.910762 1.791053 1.787191 0.000000 1.8900155 0.2032825 0.1874502 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6506 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.170677081107 -707.149840036789 0.020837044318 -707.372932405233 -0.223092368445 -707.346618597243 0.026313807991 -707.461124733161 -0.114506135919 -707.483466998903 -0.022342265742 -707.484129242790 -0.000662243887 -707.484293114777 -0.000163871986 -707.484302675399 -0.000009560623 -707.484329503506 -0.000026828106 -707.484328640833 0.000000862673 -707.484329885007 -0.000001244174 -707.484329883321 0.000000001686 -707.484329898497 -0.000000015176 -707.484329899989 -0.000000001492 -707.484329900024 -0.000000000035 -707.484329900051 -0.000000000028 -707.484329900022 0.000000000029 -707.484329900 18 7.046636493305e+02 -3.644880778655e+03 1.234937011855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.61496234e-01 -3.62252893e-01 7.12327611e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004405462 -0.007189830 0.008863388 0.007339141 0.043764255 -0.051140056 0.007915248 0.019000025 -0.006107873 0.004988111 -0.005627534 0.015621520 -0.006024537 0.006159503 -0.015504598 -0.015651232 0.001627130 0.000926571 0.005080260 -0.000015367 0.001579310 -0.017226935 0.001682868 -0.000055107 0.015398136 -0.002285405 0.001324241 0.010583931 0.002695351 -0.011550994 0.015312266 -0.000536097 -0.007495908 -0.016961719 0.001626689 0.001012512 -0.013130348 -0.001875873 0.009938694 0.000245876 -0.013455250 -0.011645174 0.010999592 -0.050363640 0.047494387 0.002833608 0.007032959 0.002944794 0.003052687 -0.001577147 0.003206000 -0.000818452 0.001101031 -0.003192342 0.001288362 -0.001767074 0.004862288 -0.001722313 0.001649237 -0.004305660 -0.003030175 -0.000235042 0.002148703 -0.002275041 -0.001003414 0.003816915 -0.004706026 0.001047315 -0.001559242 -0.001351508 0.005321672 0.000002789 -0.003224023 -0.004683427 0.008060207 -0.004496402 -0.000902250 -0.001435275 -0.003859736 0.002522107 -0.001126603 -0.000117799 -0.004320697 0.005342790 0.005153563 0.000607906 -0.002026275 0.051140056 0.012426787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.495247429559 -707.495388283600 -0.000140854041 -707.495388514802 -0.000000231202 -707.495403908028 -0.000015393226 -707.495400230823 0.000003677205 -707.495404393626 -0.000004162803 -707.495404480082 -0.000000086456 -707.495404502828 -0.000000022746 -707.495404503178 -0.000000000350 -707.495404503233 -0.000000000055 -707.495404503240 -0.000000000007 -707.495404503 11 7.039959520277e+02 -3.615981811849e+03 1.220926679938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85941 0.94180 0.89289 0.97697 1.23555 1.23297 0.18894 0.45111 0.43019 1.13252 0.85920 0.97386 0.85146 1.28316 1.05271 1.05015 0.43479 0.32372 0.30506 1.15911 0.83125 0.82249 0.69466 0.95099 1.09984 1.07391 0.08961 0.34064 0.30417 1.17436 0.81385 0.75594 0.43873 0.91750 0.78355 0.90371 -0.10105 0.15850 -0.23977 1.17435 0.81386 0.75538 0.44509 0.92198 0.78862 0.89902 -0.08839 0.15563 -0.24722 1.17430 0.81399 0.74543 0.58492 0.91324 0.80538 0.91963 0.15619 0.25428 0.23813 1.17446 0.81401 0.77365 0.31885 0.74337 0.83517 0.94786 -0.07515 0.17431 -0.10221 1.17438 0.81399 0.75159 0.56636 0.91985 0.77355 0.91870 0.10071 0.24800 0.14041 1.17438 0.81403 0.75280 0.54604 0.92066 0.77898 0.91369 0.09027 0.24765 0.17342 1.17439 0.81403 0.75346 0.54628 0.91181 0.77386 0.92549 0.06842 0.24527 0.19513 1.17435 0.81407 0.75102 0.54983 0.94329 0.78228 0.90183 0.06077 0.22763 0.13364 1.17442 0.81415 0.75461 0.53022 0.92739 0.76806 0.90788 0.05787 0.22422 0.08303 1.17441 0.81416 0.75380 0.53098 0.93778 0.77233 0.89581 0.14679 0.22682 -0.00826 1.17431 0.81433 0.73296 0.61991 0.77565 0.93631 0.92225 0.05685 0.17231 0.13931 1.17454 0.81435 0.80030 0.13926 0.82093 0.81729 0.82321 0.10442 0.12398 0.11163 1.17426 0.81440 0.72760 0.67247 0.90882 0.90727 0.88971 0.19377 0.19164 0.16455 0.51193 0.22883 0.51512 0.24757 0.51605 0.24655 0.51592 0.24480 0.50770 0.20123 0.51618 0.25671 0.51608 0.25656 0.51440 0.26610 0.50885 0.23718 0.49017 0.18481 0.50882 0.25500 0.51030 0.28321 0.50868 0.27105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.342123 -0.266618 -0.366662 0.394668 0.381682 -0.605487 0.395664 -0.407542 -0.411914 -0.408131 -0.338701 -0.241843 -0.244609 -0.344198 0.270103 -0.644496 0.259240 0.237314 0.237393 0.239280 0.291068 0.227117 0.227360 0.219497 0.253971 0.325021 0.236187 0.206491 0.220268 0.00000 6.78202086e-01 -6.05023748e-01 6.40705949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7238 -1.5378 1.6285 2.8264 -67.3043 -97.7483 -88.8209 -7.3255 4.8885 -2.3551 17.3202 -13.1238 -4.1964 -7.3255 4.8885 -2.3551 61.1095 33.4032 63.1965 14.4866 -3.7422 30.4523 -24.6687 5.8301 24.8982 12.3497 -5630.0916 -239.5075 -705.1272 -117.4814 150.5797 -16.2449 73.0708 200.6240 44.0342 -1185.7715 -1187.3109 -169.2277 -14.5874 78.0740 -16.2956 0 -707.4954045 6.504E-9 7.396E-6 12.8771413,-9.7572367,-3.1199046,-5.4463031,3.6344975,-1.7509632 C01 [X(C13H13N1O2)] 0.6782021 -0.6050237 0.6407059 @ 0.000032031 0.000014083 -0.000014659 0.000001859 0.000006131 -0.000009003 0.000009237 0.000000808 0.000002138 -0.000003946 0.000003691 -0.000002672 0.000000313 -0.000003819 0.000005634 0.000006126 0.000001061 -0.000000111 -0.000018411 -0.000004849 0.000003941 0.000001425 -0.000000137 -0.000005075 0.000003420 0.000000711 0.000001798 0.000000990 -0.000001666 -0.000003061 0.000006020 0.000000533 0.000000436 -0.000002014 0.000000617 0.000001087 -0.000001794 -0.000000928 0.000001634 -0.000002186 0.000002291 0.000001018 -0.000038653 -0.000019051 0.000022187 0.000003096 -0.000001780 -0.000004848 -0.000000010 0.000001223 0.000001661 -0.000002057 -0.000003066 -0.000000176 0.000001115 0.000001583 0.000001873 -0.000000201 -0.000002144 -0.000001005 0.000001212 -0.000002425 -0.000001669 -0.000000399 0.000000871 0.000001404 -0.000000980 -0.000000745 0.000000719 -0.000000502 0.000000279 0.000000319 0.000001078 -0.000002610 0.000000160 0.000002323 0.000000525 -0.000002149 -0.000002157 0.000002664 -0.000000942 0.000000724 0.000001963 0.000000197 0.000002342 0.000004186 -0.000000840 202.1445999999999 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000230244 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18861.inp" -scrdir="/scratch/" chk=000230244-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 000230244 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000027 0.097834 0.031875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.971041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.5637710028 186 436 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393085 0.000000 2.253132 2.351027 0.000000 3.706091 5.300785 5.952429 0.000000 4.258817 5.290599 6.441105 1.450059 0.000000 2.372396 4.274142 4.592876 1.430634 2.483107 0.000000 1.423790 2.954471 3.617637 2.450498 2.839028 1.395284 0.000000 3.763468 4.239960 5.729518 2.479394 1.433144 2.831828 2.432443 0.000000 4.877737 6.649573 7.082475 1.435460 2.485014 2.506972 3.774517 3.786080 0.000000 5.691445 6.630862 7.873160 2.486089 1.433972 3.787713 4.272776 2.511189 2.840960 0.000000 2.518845 2.920998 4.352558 2.865167 2.472168 2.467378 1.432080 1.395616 4.300315 3.790277 0.000000 6.134232 7.719637 8.369045 2.461089 2.849795 3.778385 4.911497 4.282540 1.396570 2.452118 5.137718 0.000000 6.479939 7.713453 8.719822 2.854206 2.460960 4.284572 5.115165 3.782608 2.455189 1.396728 4.933123 1.432541 0.000000 3.668470 2.923945 1.471519 7.345025 7.730701 6.013508 4.961355 6.884946 8.507573 9.149820 5.493108 9.776187 10.066218 0.000000 1.429268 1.253881 1.373509 4.933945 5.239697 3.691971 2.510305 4.430119 6.185481 6.657317 3.048056 7.387288 7.593176 2.492820 0.000000 4.548994 3.912078 2.511056 8.078663 8.590398 6.724360 5.838594 7.858883 9.129911 10.000619 6.505575 10.430341 10.827266 1.543082 3.507942 0.000000 2.548539 4.739856 4.539303 2.197669 3.481852 1.094873 2.154968 3.926442 2.758913 4.678958 3.452337 4.148556 4.942466 5.982163 3.925573 6.540380 0.000000 4.665606 4.706900 6.454592 3.470733 2.184685 3.928223 3.428823 1.096397 4.665396 2.740069 2.155863 4.922650 4.130282 7.485983 5.122560 8.511578 5.022807 0.000000 4.978978 6.973491 7.065004 2.188149 3.476059 2.736928 4.125152 4.663793 1.096590 3.937550 4.939949 2.168016 3.452486 8.504025 6.343371 9.013432 2.533160 5.620237 0.000000 6.324860 6.939356 8.416097 3.476014 2.185796 4.665133 4.909408 2.740677 3.937682 1.096724 4.131694 3.450572 2.168462 9.610826 7.137441 10.521932 5.631167 2.511639 5.034272 0.000000 2.780895 2.297018 4.098027 3.955396 3.465050 3.447005 2.191591 2.171996 5.390644 4.680450 1.090533 6.205208 5.909448 5.020607 2.781158 6.130231 4.339182 2.498716 6.011434 4.841266 0.000000 7.039701 8.726950 9.246655 3.455040 3.945396 4.668099 5.890219 5.378208 2.164561 3.437975 6.209215 1.095675 2.190535 10.669698 8.333067 11.259526 4.857153 6.000763 2.499912 4.347923 7.283691 0.000000 7.562852 8.716613 9.798030 3.949613 3.455514 5.380045 6.186187 4.674042 3.440520 2.166426 5.910332 2.191313 1.095494 11.131958 8.650884 11.897925 6.020533 4.839469 4.348870 2.503250 6.837918 2.512907 0.000000 4.285988 3.741594 2.109435 7.985146 8.381952 6.643231 5.608769 7.529032 9.131984 9.801174 6.136444 10.410822 10.715042 1.107055 3.245187 2.188590 6.573378 8.113837 9.100555 10.257774 5.640338 11.294294 11.782040 0.000000 3.917310 2.458229 2.076278 7.453448 7.636857 6.223774 5.022136 6.635086 8.714075 9.016916 5.269352 9.905430 10.043034 1.102962 2.535099 2.186254 6.375771 7.096188 8.841901 9.362021 4.614931 10.857902 11.076638 1.784393 0.000000 2.306245 3.221894 1.020978 5.860365 6.548760 4.445839 3.726728 6.029644 6.850558 7.976779 4.713196 8.191949 8.692437 2.172568 2.053306 2.913269 4.173366 6.861120 6.693433 8.623035 4.659621 8.995523 9.784126 2.517874 3.006038 0.000000 4.437347 3.680248 2.790604 7.719798 8.208293 6.428733 5.585943 7.511626 8.752890 9.581492 6.223168 10.015512 10.392682 2.190826 3.430179 1.103679 6.283767 8.157586 8.663995 10.096579 5.895905 10.839107 11.444330 3.106447 2.526590 3.273380 0.000000 4.741442 4.635072 2.801120 8.203591 8.882474 6.803486 6.095262 8.296269 9.132956 10.299664 6.958688 10.481220 11.014805 2.202936 3.971270 1.105768 6.445092 9.046329 8.886842 10.913525 6.723148 11.238884 12.100232 2.562766 3.112888 2.803396 1.790998 0.000000 5.566556 4.639820 3.456736 9.120150 9.562051 7.782361 6.834926 8.749792 10.203329 10.964460 7.391442 11.489411 11.839462 2.185271 4.420675 1.105285 7.634080 9.328764 10.109649 11.432467 6.908640 12.334868 12.901728 2.514639 2.535419 3.910762 1.791053 1.787191 0.000000 C13H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,14,13,12,10,9,8,11,6,5,4,7,15,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s4;s5;s7s8;s9;s10s12;s3;s1s2s3;s14;s6;s8;s9;s10;s11;s12;s13;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8900156 0.2032825 0.1874503 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= 7503 NPrTT= 38601 LenC2= 6506 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.186810844564 -707.091954880985 0.094855963579 -707.367731082725 -0.275776201740 -707.332729119537 0.035001963188 -707.454856896681 -0.122127777144 -707.494339259931 -0.039482363250 -707.495146429764 -0.000807169832 -707.495385399950 -0.000238970187 -707.495412188825 -0.000026788875 -707.495415570781 -0.000003381956 -707.495385876285 0.000029694496 -707.495385799550 0.000000076734 -707.495386045353 -0.000000245802 -707.495386083713 -0.000000038360 -707.495386102413 -0.000000018700 -707.495386102665 -0.000000000252 -707.495386102742 -0.000000000077 -707.495386102743 -0.000000000001 -707.495386103 18 7.039961359434e+02 -3.615982331757e+03 1.220927038708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 5.98D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.51D+02 2.68D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 7.24D-01 9.58D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 2.84D-04 1.43D-03. 62 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 5.03D-08 2.20D-05. 10 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 4.67D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 1.21D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.370 7.012 150.636 -10.466 3.309 74.694 464.636 20.960 337.062 -30.693 18.001 116.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.400S Thu Jan 4 15:43:53 2018 -18.81118 -18.75090 -14.03588 -10.05288 -9.97118 -9.94427 -9.91879 -9.91493 -9.90808 -9.90658 -9.90578 -9.90574 -9.90563 -9.90530 -9.90521 -9.89759 -1.01323 -0.93987 -0.86027 -0.79432 -0.74677 -0.70656 -0.69757 -0.66989 -0.65507 -0.60355 -0.56706 -0.56229 -0.54125 -0.53904 -0.50861 -0.46217 -0.45227 -0.43915 -0.42497 -0.41429 -0.40201 -0.40005 -0.38554 -0.38114 -0.37259 -0.36988 -0.36825 -0.34846 -0.34077 -0.33816 -0.32376 -0.31725 -0.30612 -0.30445 -0.29100 -0.27036 -0.25226 -0.23300 -0.22807 -0.21240 -0.18958 -0.06926 -0.04123 -0.01152 -0.00584 0.05298 0.05418 0.06815 0.09467 0.09901 0.10771 0.11105 0.11920 0.13122 0.13330 0.13812 0.14816 0.15450 0.15539 0.16125 0.16428 0.17456 0.18334 0.19339 0.20508 0.21845 0.22319 0.23173 0.23909 0.24281 0.24885 0.26337 0.26541 0.27031 0.27311 0.28925 0.29686 0.30039 0.30685 0.31614 0.32924 0.33196 0.34554 0.35901 0.36003 0.36271 0.36919 0.37000 0.37361 0.38383 0.38973 0.40081 0.40635 0.40967 0.41340 0.42144 0.42450 0.43002 0.44358 0.45743 0.46179 0.47801 0.49841 0.50594 0.53793 0.54555 0.56032 0.57153 0.57587 0.59383 0.61183 0.62285 0.63546 0.64955 0.67294 0.69766 0.71120 0.73682 0.75127 0.77279 0.79823 0.81705 0.82835 0.84419 0.86310 0.88183 0.89584 0.90108 0.92392 0.96361 0.96867 0.97506 0.97951 1.00900 1.02603 1.03975 1.06020 1.06841 1.07034 1.08997 1.10039 1.14129 1.16328 1.19337 1.22472 1.25601 1.29401 1.30237 1.37197 1.39654 1.43028 1.46465 1.65638 1.71433 22.25808 22.36397 22.46012 22.51000 22.54676 22.56933 22.58422 22.61342 22.67695 22.69253 22.73825 22.76172 22.78778 31.46724 41.52248 41.52867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.342164 -0.266628 -0.366682 0.394771 0.381753 -0.605476 0.395855 -0.407590 -0.411937 -0.408206 -0.338916 -0.241902 -0.244582 -0.344203 0.270115 -0.644439 0.259235 0.237328 0.237405 0.239291 0.291108 0.227144 0.227342 0.219487 0.253965 0.325023 0.236173 0.206472 0.220260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.342164 -0.266628 -0.041660 0.394771 0.381753 -0.346241 0.395855 -0.170262 -0.174532 -0.168915 -0.047809 -0.014758 -0.017241 0.129248 0.270115 0.018467 0.00000 6.36231635e-01 -8.27500836e-01 -3.83308634e-01 2.69370284e+02 7.01194604e+00 1.50636397e+02 -1.04664440e+01 3.30878891e+00 7.46942781e+01 -13.0466 -2.5335 -0.0003 0.0003 0.0005 7.8332 8.7397 20.8902 36.6148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.8407 20.8008 36.5999 75.9885 116.1451 136.8707 180.3814 200.2809 238.2702 261.4082 301.3846 326.2261 391.9805 403.1955 423.6294 476.6913 511.8367 526.3026 536.2622 581.7550 618.0515 640.3796 671.7927 685.7278 715.8709 757.4451 758.9549 777.0380 783.3827 823.3259 863.2333 867.8296 892.2098 905.4914 932.4786 956.1710 966.6994 973.8620 989.7251 1022.5412 1073.4418 1104.2761 1125.9329 1145.8022 1151.4379 1163.5388 1172.6849 1193.8053 1238.7106 1249.2815 1272.7431 1286.6206 1353.5864 1358.6762 1390.2201 1408.0019 1423.5291 1438.4040 1458.5264 1467.8848 1470.7115 1481.9734 1489.6453 1513.3141 1580.9996 1604.2767 1642.8657 1689.3217 2984.4469 2998.0419 3069.5282 3087.4822 3099.6941 3119.7827 3125.3309 3132.6806 3142.3380 3152.1931 3161.5904 3203.2991 3565.8641 4.9551 3.0022 4.7168 4.0647 3.3853 5.7198 3.3145 1.5769 6.0980 2.4248 5.1327 4.0641 3.6514 3.1935 3.2609 2.4767 6.6025 3.7239 5.7453 1.1801 6.2916 3.2321 4.9365 9.6922 5.7453 1.3292 4.1736 2.4147 1.4907 1.3572 3.1456 1.5511 2.3387 1.7407 4.4985 1.3944 2.9815 1.4559 1.3418 2.2559 3.0155 2.1450 1.9153 1.7390 1.7972 1.3928 1.0874 2.1121 2.4574 1.6502 1.7656 1.1588 1.7659 1.3124 1.2189 5.6254 3.5315 3.6655 2.1921 1.1124 1.0579 1.0716 1.7464 3.7053 7.5412 5.7335 6.9815 9.8175 1.0359 1.0663 1.0982 1.0976 1.1019 1.0855 1.0889 1.0906 1.0951 1.0922 1.1004 1.0945 1.0771 0.0004 0.0008 0.0037 0.0138 0.0269 0.0631 0.0635 0.0373 0.2040 0.0976 0.2747 0.2548 0.3306 0.3059 0.3448 0.3316 1.0191 0.6077 0.9735 0.2353 1.4160 0.7809 1.3126 2.6852 1.7347 0.4493 1.4164 0.8590 0.5390 0.5420 1.3810 0.6883 1.0969 0.8409 2.3046 0.7511 1.6416 0.8136 0.7744 1.3898 2.0472 1.5411 1.4306 1.3451 1.4039 1.1110 0.8810 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