Gaussian 09 GINC-KIMIK2025 CBGUSER 000289861 EM64L-G09RevD.01 13-Apr-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 206.13659999999993 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000289861.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 000289861 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 8 13 4 7 8 6 10 13 26 27 9 13 11 12 9 17 18 19 20 14 21 15 22 16 23 16 24 25 1.2047 1.219 1.4368 1.4428 1.4633 1.4339 1.4894 1.3862 1.0103 1.0058 1.3607 1.5007 1.4086 1.4049 1.4749 1.0746 1.1038 1.1036 1.1094 1.3947 1.0929 1.3972 1.0886 1.3998 1.0902 1.3976 1.0897 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 6 13 13 26 4 4 9 3 3 11 1 1 3 6 6 8 4 4 4 18 18 19 7 7 14 7 7 15 2 2 5 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 6 10 10 26 27 27 9 13 13 11 12 12 3 9 9 8 17 17 18 19 20 19 20 20 14 21 21 15 22 22 5 6 6 16 23 23 16 24 24 15 25 25 118.5181 109.3931 123.6231 104.8839 113.2579 117.3702 119.6674 123.4174 116.8938 111.5706 120.1622 128.1028 116.8246 122.3989 120.7693 123.0306 132.7185 104.2236 108.7498 129.699 121.5512 113.6029 109.288 109.2811 108.2321 107.7626 108.5533 119.0932 120.2687 120.6275 119.0965 120.9037 119.9905 121.1516 124.0118 114.8364 120.5805 119.4783 119.9411 120.5918 119.4732 119.9336 119.8535 120.0181 120.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 4 4 8 8 4 4 7 7 3 3 10 10 3 3 3 6 6 6 26 26 27 27 4 4 13 13 4 4 9 9 3 3 12 12 3 3 11 11 1 1 3 3 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 10 10 13 13 13 13 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 10 6 10 11 12 11 12 1 9 1 9 9 13 9 13 18 19 20 18 19 20 2 6 2 6 8 17 8 17 2 5 2 5 14 21 14 21 15 22 15 22 6 17 6 17 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -160.095 70.7067 -10.8488 -140.0471 -165.4075 13.6242 49.9901 -130.9782 -174.096 7.5835 -26.751 154.9285 10.3526 -173.9397 137.0561 -47.2362 51.9326 -69.0415 172.3014 -70.5692 168.4567 49.7996 0.0876 -179.7713 -178.1746 1.9665 -5.7914 174.1448 178.9256 -1.1382 48.0236 -132.122 -137.0509 42.8034 178.0341 -3.1451 -1.0144 177.8064 -177.5921 3.5111 1.4022 -177.4946 -179.2305 0.8271 -1.147 178.9105 -0.0785 179.8748 -178.895 1.0583 -0.7042 179.7333 178.2029 -1.3596 0.7661 -179.6518 -179.187 0.3951 -0.3685 -179.9501 179.1919 -0.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6411 LenP2D= 21724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.94D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00384 0.00607 0.01057 0.01316 0.01525 0.01541 0.01702 0.01863 0.01896 0.01944 0.02040 0.02080 0.02103 0.02108 0.02119 0.02132 0.02134 0.02147 0.02722 0.04241 0.04686 0.07291 0.07520 0.13576 0.15437 0.15801 0.15904 0.15997 0.15998 0.15999 0.16004 0.16008 0.16086 0.16522 0.21086 0.21950 0.22012 0.22853 0.23481 0.23984 0.24122 0.24491 0.25617 0.27745 0.27913 0.31074 0.32017 0.32903 0.33237 0.33366 0.33557 0.34553 0.34789 0.34846 0.34961 0.35070 0.35494 0.36884 0.37807 0.38553 0.39049 0.41575 0.41775 0.44958 0.45564 0.45910 0.46035 0.46592 0.47011 0.49132 0.51731 0.53837 0.84367 0.96892 RFO step: Lambda=-2.91591650D-08. 1 2 0.00068609 0.00000041 0.00000070 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.38907 2.40151 2.69096 2.69945 2.75105 2.64354 2.80143 2.61265 1.92630 1.92408 2.62792 2.83025 2.67864 2.68267 2.75591 2.05489 2.09160 2.07784 2.07780 2.66617 2.06415 2.66549 2.06992 2.67299 2.06987 2.67322 2.07023 2.06967 2.11642 1.92174 2.19258 1.85967 2.06450 2.15836 2.05891 2.13672 2.08705 1.92587 2.10733 2.24947 2.07121 2.10954 2.10174 2.17009 2.30447 1.80816 1.90761 2.23161 2.13977 1.93569 1.91760 1.86769 1.90326 1.92895 1.91041 2.08236 2.08618 2.11443 2.08660 2.09192 2.10398 2.13176 2.15143 1.99992 2.10652 2.08158 2.09508 2.10156 2.08468 2.09676 2.08718 2.09844 2.09751 -2.86570 0.89109 -0.04830 -2.57469 -2.66738 0.51380 0.85108 -2.25093 -3.09058 0.02153 -0.29058 2.82154 0.05724 -3.11598 2.54200 -0.63122 1.11884 -0.98662 -3.05919 -1.29568 2.88205 0.80947 -0.05266 3.07609 3.05463 -0.09981 -0.04498 2.99917 3.13154 -0.10750 -0.30637 2.84822 2.79712 -0.33147 -3.11356 0.00586 -0.01137 3.10805 3.12996 0.02796 0.02865 -3.07336 3.12251 0.07222 0.01369 -3.03660 -0.01288 3.13421 -3.13192 0.01516 -0.02185 3.14058 3.07988 -0.04088 0.01963 -3.13254 -3.12750 0.00352 -0.00205 -3.13308 3.11856 -0.01247 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00008 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00009 0.00011 0.00004 -0.00011 0.00005 0.00003 0.00004 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00005 0.00003 0.00006 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00028 0.00019 0.00006 -0.00003 -0.00019 -0.00026 0.00007 0.00000 0.00014 -0.00007 -0.00010 -0.00031 -0.00002 -0.00011 -0.00001 -0.00009 -0.00095 -0.00097 -0.00088 -0.00102 -0.00103 -0.00095 -0.00012 0.00008 -0.00040 -0.00021 -0.00003 -0.00017 0.00007 -0.00008 -0.00008 -0.00028 -0.00018 -0.00038 -0.00002 0.00004 0.00006 0.00012 0.00001 0.00001 -0.00006 -0.00007 -0.00018 -0.00004 0.00006 0.00019 -0.00001 0.00000 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00013 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00009 0.00000 -0.00004 -0.00030 0.00008 -0.00012 0.00004 -0.00005 -0.00001 0.00005 0.00006 -0.00004 -0.00001 0.00008 -0.00006 -0.00001 0.00001 -0.00004 0.00004 -0.00006 0.00001 -0.00009 0.00009 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00049 0.00007 -0.00035 0.00022 -0.00006 -0.00028 -0.00021 -0.00043 -0.00028 0.00008 -0.00016 0.00019 0.00049 0.00010 0.00001 -0.00038 -0.00073 -0.00082 -0.00075 -0.00020 -0.00028 -0.00021 -0.00030 -0.00001 -0.00041 -0.00013 -0.00046 -0.00031 -0.00002 0.00013 -0.00015 -0.00044 -0.00062 -0.00091 -0.00023 -0.00018 -0.00001 0.00004 0.00018 0.00025 -0.00005 0.00003 0.00062 0.00048 0.00023 0.00009 0.00009 0.00004 0.00003 -0.00002 0.00004 0.00002 -0.00004 -0.00006 -0.00010 -0.00002 -0.00004 0.00004 0.00003 -0.00005 0.00005 -0.00003 -0.00001 0.00005 0.00004 -0.00001 -0.00005 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00008 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00008 0.00001 -0.00012 -0.00019 0.00012 -0.00023 0.00009 -0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00007 -0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00011 0.00003 -0.00004 0.00013 0.00012 -0.00013 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00021 0.00026 -0.00028 0.00019 -0.00025 -0.00055 -0.00014 -0.00044 -0.00014 0.00000 -0.00026 -0.00012 0.00047 -0.00001 0.00000 -0.00047 -0.00169 -0.00179 -0.00163 -0.00121 -0.00131 -0.00115 -0.00042 0.00006 -0.00082 -0.00034 -0.00048 -0.00048 0.00004 0.00005 -0.00023 -0.00071 -0.00081 -0.00129 -0.00025 -0.00014 0.00005 0.00016 0.00019 0.00026 -0.00011 -0.00004 0.00045 0.00044 0.00029 0.00028 0.00008 0.00003 -0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00004 -0.00014 -0.00002 -0.00009 0.00003 0.00007 -0.00005 0.00010 -0.00003 2.38906 2.40157 2.69100 2.69943 2.75100 2.64352 2.80147 2.61267 1.92631 1.92409 2.62787 2.83023 2.67866 2.68268 2.75599 2.05491 2.09157 2.07785 2.07779 2.66617 2.06414 2.66548 2.06992 2.67299 2.06987 2.67323 2.07023 2.06967 2.11632 1.92172 2.19266 1.85968 2.06438 2.15817 2.05903 2.13650 2.08714 1.92585 2.10735 2.24945 2.07126 2.10951 2.10174 2.17016 2.30442 1.80815 1.90761 2.23157 2.13980 1.93557 1.91763 1.86765 1.90339 1.92907 1.91028 2.08235 2.08620 2.11443 2.08660 2.09190 2.10399 2.13176 2.15146 1.99989 2.10653 2.08157 2.09508 2.10156 2.08466 2.09677 2.08717 2.09844 2.09752 -2.86592 0.89135 -0.04859 -2.57450 -2.66763 0.51326 0.85094 -2.25137 -3.09072 0.02154 -0.29084 2.82142 0.05771 -3.11598 2.54201 -0.63169 1.11715 -0.98841 -3.06082 -1.29689 2.88073 0.80832 -0.05308 3.07615 3.05381 -0.10015 -0.04546 2.99869 3.13158 -0.10745 -0.30661 2.84751 2.79631 -0.33276 -3.11381 0.00572 -0.01132 3.10821 3.13015 0.02822 0.02853 -3.07340 3.12296 0.07266 0.01397 -3.03632 -0.01280 3.13424 -3.13196 0.01508 -0.02179 3.14061 3.07986 -0.04092 0.01948 -3.13255 -3.12759 0.00355 -0.00198 -3.13313 3.11866 -0.01249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.003761 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.961248e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 8 13 4 7 8 6 10 13 26 27 9 13 11 12 9 17 18 19 20 14 21 15 22 16 23 16 24 25 1.2642 1.2708 1.424 1.4285 1.4558 1.3989 1.4825 1.3826 1.0194 1.0182 1.3906 1.4977 1.4175 1.4196 1.4584 1.0874 1.1068 1.0995 1.0995 1.4109 1.0923 1.4105 1.0954 1.4145 1.0953 1.4146 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 6 13 13 26 4 4 9 3 3 11 1 1 3 6 6 8 4 4 4 18 18 19 7 7 14 7 7 15 2 2 5 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 6 10 10 26 27 27 9 13 13 11 12 12 3 9 9 8 17 17 18 19 20 19 20 20 14 21 21 15 22 22 5 6 6 16 23 23 16 24 24 15 25 25 121.2619 110.1074 125.6254 106.5511 118.2873 123.6652 117.9667 122.4253 119.5791 110.3441 120.7408 128.8853 118.6719 120.8678 120.4211 124.3367 132.0366 103.5997 109.2981 127.8616 122.5995 110.9066 109.8705 107.0108 109.049 110.5206 109.4583 119.3103 119.5293 121.1479 119.5531 119.8582 120.5494 122.1409 123.2677 114.587 120.6945 119.2657 120.0391 120.4103 119.4432 120.1358 119.5867 120.2319 120.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 4 4 8 8 4 4 7 7 3 3 10 10 3 3 3 6 6 6 26 26 27 27 4 4 13 13 4 4 9 9 3 3 12 12 3 3 11 11 1 1 3 3 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 10 10 13 13 13 13 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 10 6 10 11 12 11 12 1 9 1 9 9 13 9 13 18 19 20 18 19 20 2 6 2 6 8 17 8 17 2 5 2 5 14 21 14 21 15 22 15 22 6 17 6 17 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -164.1928 51.0558 -2.7676 -147.5191 -152.8294 29.4388 48.7631 -128.9687 -177.0774 1.2339 -16.6492 161.6621 3.2797 -178.5324 145.646 -36.1661 64.1049 -56.5292 -175.2789 -74.2368 165.1291 46.3794 -3.0172 176.247 175.0172 -5.7186 -2.5771 171.8396 179.4238 -6.1595 -17.554 163.1911 160.2632 -18.9918 -178.3937 0.3356 -0.6515 178.0779 179.3335 1.6019 1.6413 -176.0903 178.9067 4.138 0.7843 -173.9844 -0.7378 179.5768 -179.446 0.8687 -1.2517 179.9421 176.4639 -2.3423 1.1245 -179.4811 -179.1926 0.2018 -0.1174 -179.5122 178.6805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.828634 0.000000 2.348247 4.328892 0.000000 3.510615 3.051175 1.436784 0.000000 5.457754 2.270635 4.645510 3.615359 0.000000 3.489185 2.405079 2.275695 1.433899 2.433363 0.000000 2.969195 5.509611 1.442766 2.474938 5.878212 3.612591 0.000000 1.204662 4.654569 1.463316 2.366830 4.416173 2.305869 2.561435 0.000000 2.457069 3.589565 2.318875 2.311334 3.048628 1.360716 3.672518 1.474890 0.000000 4.674780 2.955540 2.443940 1.489442 4.361686 2.497646 3.114118 3.602460 3.558094 0.000000 2.938743 6.692108 2.428957 3.726538 7.030155 4.697264 1.408582 3.072429 4.453090 4.275023 0.000000 4.235069 5.777776 2.495440 2.897064 6.206786 4.210859 1.404852 3.717807 4.576338 3.289776 2.445896 0.000000 4.931154 1.218970 3.705801 2.543713 1.386233 1.500681 4.965389 3.776927 2.573660 3.058552 6.132538 5.335482 0.000000 4.196345 7.877286 3.711412 4.876672 8.257022 5.971944 2.416514 4.422998 5.796836 5.269617 1.394652 2.805510 7.365142 0.000000 5.181802 7.125723 3.756441 4.284233 7.578879 5.603647 2.415543 4.891974 5.894335 4.514232 2.805078 1.397215 6.724915 2.420823 0.000000 5.173081 8.069393 4.232976 5.105510 8.502496 6.355919 2.791796 5.182481 6.412981 5.371301 2.427083 2.427590 7.624464 1.399763 1.397630 0.000000 2.854644 4.061219 3.345541 3.358956 3.066723 2.207824 4.653616 2.233580 1.074644 4.560279 5.305844 5.585457 2.994252 6.648971 6.875684 7.338098 0.000000 4.701432 3.284102 2.713427 2.180194 4.879426 2.915272 3.449313 3.734851 3.767494 1.103769 4.336102 3.915822 3.510586 5.378564 5.046972 5.681221 4.706245 0.000000 5.114148 3.918029 2.776106 2.126594 5.254545 3.409122 2.902873 4.154930 4.382731 1.103636 4.052612 2.697093 4.027082 4.798997 3.735350 4.671101 5.432395 1.788453 0.000000 5.521182 2.225433 3.383832 2.130849 3.952905 2.705899 4.133403 4.372490 3.983605 1.109420 5.355783 4.140223 2.672572 6.332508 5.353710 6.334878 4.876467 1.787811 1.796664 0.000000 2.390372 6.833730 2.633744 4.047766 7.101957 4.757078 2.174971 2.825449 4.265090 4.665105 1.092910 3.434788 6.232298 2.166231 3.897782 3.420152 4.983911 4.532903 4.659309 5.744440 0.000000 4.718437 5.161833 2.752485 2.592839 5.591734 3.880771 2.174752 3.978485 4.502698 2.938871 3.435538 1.088594 4.772730 3.893737 2.158196 3.411805 5.510683 3.808187 2.355230 3.555341 4.338151 0.000000 4.660711 8.802815 4.579259 5.833628 9.162771 6.848272 3.405280 5.103274 6.540368 6.217000 2.151776 3.895711 8.278714 1.090239 3.408757 2.161322 7.315150 6.207022 5.783417 7.302397 2.488017 4.983831 0.000000 6.177613 7.576606 4.643268 4.935741 8.051479 6.268850 3.403263 5.814574 6.692764 5.048466 3.894763 2.153580 7.243380 3.408549 1.089705 2.158881 7.678234 5.688922 4.157307 5.740620 4.987417 2.477617 4.308816 0.000000 6.163170 9.103283 5.320590 6.168823 9.551457 7.434799 3.879630 6.244584 7.491666 6.365387 3.410546 3.412130 8.683211 2.160160 2.159400 1.087843 8.403907 6.664287 5.589317 7.301618 4.316248 4.307786 2.488140 2.487407 0.000000 6.458117 2.522317 5.599871 4.483113 1.010345 3.368997 6.814893 5.417662 4.034215 5.042181 7.998635 7.062164 2.080602 9.210915 8.422097 9.403943 3.973746 5.548116 5.923298 4.452084 8.087107 6.369377 10.133483 8.826848 10.441682 0.000000 5.091769 3.186262 4.633305 3.826007 1.005771 2.623276 5.822306 4.174628 2.839882 4.844638 6.904559 6.199542 2.113982 8.120698 7.540852 8.405799 2.668160 5.394730 5.680347 4.613736 6.941761 5.652285 8.992875 8.043186 9.445747 1.718046 0.000000 1.1824140 0.3174267 0.2711609 -10.03518 -10.00515 -9.97346 -9.95535 -9.93240 -9.92094 -9.91028 -9.90846 -9.90534 -9.90333 -9.90321 -1.00093 -0.99162 -0.95525 -0.85175 -0.81535 -0.77006 -0.75032 -0.68493 -0.68282 -0.63582 -0.61850 -0.57440 -0.56090 -0.54174 -0.52620 -0.50020 -0.48604 -0.46526 -0.44270 -0.44046 -0.42495 -0.41148 -0.40266 -0.39158 -0.38673 -0.38226 -0.37832 -0.37235 -0.37078 -0.35392 -0.33725 -0.32069 -0.31079 -0.30382 -0.27434 -0.25391 -0.24007 -0.23216 -0.22559 -0.21260 -0.19038 -0.08804 -0.03866 -0.03706 -0.01794 0.02772 0.05086 0.06146 0.08325 0.09124 0.09768 0.10164 0.11720 0.13145 0.13393 0.14201 0.14437 0.14798 0.15174 0.16126 0.17198 0.17448 0.18731 0.20407 0.21148 0.21979 0.22424 0.23082 0.24046 0.25017 0.26792 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6.742971 2.444947 0.000000 5.232846 7.836166 4.255094 5.156769 8.802504 6.384724 2.826935 5.221633 6.440052 5.302538 2.455349 2.451672 7.646805 1.414483 1.414608 0.000000 2.891629 4.228901 3.333933 3.340736 2.905968 2.229915 4.657173 2.240100 1.087403 4.652081 5.360522 5.563038 3.015861 6.710255 6.877620 7.378642 0.000000 4.922050 3.630550 2.832478 2.143310 4.553715 2.967891 3.435806 3.873114 3.887164 1.106828 4.291136 3.905952 3.517016 5.321501 5.008611 5.627972 4.867267 0.000000 5.157971 3.859968 2.759966 2.124792 5.357782 3.417273 2.786838 4.147245 4.391724 1.099543 3.912056 2.587939 4.055761 4.648532 3.604670 4.526188 5.454853 1.796793 0.000000 5.620616 2.247396 3.383918 2.088141 3.977326 2.725119 4.049388 4.406911 4.039119 1.099522 5.268031 4.035953 2.702811 6.230878 5.231194 6.220003 4.947516 1.813071 1.795386 0.000000 2.562526 6.903788 2.658535 4.007410 6.984182 4.756624 2.174531 2.899750 4.289681 4.600241 1.092299 3.446923 6.213169 2.185852 3.925391 3.450506 5.066002 4.485750 4.524137 5.667909 0.000000 4.684793 4.704189 2.712101 2.683811 6.076412 3.870595 2.182518 3.925741 4.455232 2.943847 3.451111 1.095352 4.779161 3.921191 2.181732 3.446112 5.433923 3.842469 2.332539 3.475506 4.345564 0.000000 4.766969 8.753695 4.613612 5.843469 9.235096 6.872498 3.431279 5.169477 6.579084 6.142567 2.168238 3.922290 8.287429 1.095328 3.439077 2.179830 7.396402 6.141913 5.632483 7.203398 2.511455 5.016208 0.000000 6.188284 7.134846 4.643327 5.019275 8.563377 6.287916 3.436545 5.815629 6.693224 4.996819 3.928740 2.169995 7.266336 3.439830 1.095518 2.181137 7.662142 5.657774 4.053725 5.615861 5.020774 2.506099 4.347706 0.000000 6.225471 8.851585 5.350286 6.228668 9.885495 7.470876 3.922154 6.290991 7.526558 6.297013 3.446522 3.443461 8.712464 2.181810 2.181351 1.095222 8.451992 6.607313 5.450222 7.184416 4.356252 4.351166 2.514242 2.515205 0.000000 6.459220 2.543281 5.612886 4.553098 1.019353 3.358773 6.950457 5.389813 3.983510 5.016926 8.037828 7.400944 2.066967 9.341441 8.803057 9.687762 3.845584 5.246161 6.029008 4.477079 7.980999 6.815143 10.203736 9.312795 10.760870 0.000000 5.001644 3.243922 4.650899 3.963027 1.018179 2.602898 6.071281 4.081880 2.666313 4.766086 6.963137 6.805143 2.111338 8.336527 8.207146 8.891978 2.321806 4.858206 5.799731 4.615046 6.729569 6.442716 9.095720 8.882634 9.985829 1.760800 0.000000 1.1739717 0.3197347 0.2647112 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6413 LenP2D= 21686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.132184812905 -738.755891147592 0.376293665314 -739.391729301991 -0.635838154399 -739.481088601768 -0.089359299777 -739.502459517411 -0.021370915643 -739.507600971279 -0.005141453868 -739.508839418181 -0.001238446902 -739.508914068013 -0.000074649833 -739.508930621580 -0.000016553567 -739.508892772706 0.000037848874 -739.508891918158 0.000000854548 -739.508893173464 -0.000001255306 -739.508893197827 -0.000000024364 -739.508893273671 -0.000000075844 -739.508893277485 -0.000000003814 -739.508893277649 -0.000000000164 -739.508893277694 -0.000000000045 -739.508893277712 -0.000000000018 -739.508893278 18 7.366655445168e+02 -3.828716407433e+03 1.300886762645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72251934e-01 7.38948150e-01 7.46413285e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.041971403 -0.072072147 0.007589768 -0.016884566 0.051348179 -0.046347529 0.001970767 0.006254660 0.016817091 -0.016241076 -0.007674957 -0.019357057 0.004112273 -0.003959799 -0.000210449 0.004810906 0.017254245 0.012000644 -0.015237932 -0.009331927 -0.009404422 -0.039667362 0.063635672 -0.011479807 0.016147577 -0.009138479 -0.000386072 0.000695412 0.019028420 0.000905895 -0.002673369 -0.008700422 -0.005204918 -0.007407051 0.004352198 0.001443320 0.008769422 -0.040706029 0.040425728 0.007766272 -0.006143244 -0.001662344 0.002020534 0.008335475 0.004829849 0.010987740 0.002336532 0.001511231 -0.007895067 -0.005389642 0.000615613 -0.000588541 -0.005420613 0.000790318 -0.000245894 -0.001658317 0.000323831 0.004983949 -0.005326919 0.001134162 -0.000744682 0.001852972 -0.000344857 -0.004107850 0.001072079 0.000927980 0.002411786 -0.002222143 -0.001233053 0.000650619 0.003406525 0.002098478 0.004898538 0.001499313 0.000796765 -0.007422443 0.005573269 -0.003833183 0.006918636 -0.008204899 0.007253019 0.072072147 0.017526448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.525899783424 -739.525912009269 -0.000012225845 -739.525911276211 0.000000733058 -739.525912118565 -0.000000842355 -739.525912157066 -0.000000038500 -739.525912163374 -0.000000006308 -739.525912166219 -0.000000002845 -739.525912166299 -0.000000000080 -739.525912166347 -0.000000000048 -739.525912166331 0.000000000015 -739.525912166 10 7.360348646736e+02 -3.816203602043e+03 1.294961690000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756042 -18.729633 -14.094674 -14.080713 -14.043265 -10.034967 -10.001195 -9.976231 -9.962030 -9.941885 -9.920349 -9.918322 -9.916527 -9.913831 -9.912752 -9.912466 -0.991524 -0.966905 -0.926133 -0.850987 -0.821058 -0.772070 -0.751991 -0.686053 -0.685271 -0.644855 -0.622546 -0.578147 -0.564492 -0.546450 -0.528369 -0.502352 -0.489532 -0.460681 -0.448632 -0.440954 -0.430732 -0.410945 -0.405709 -0.395185 -0.389283 -0.382612 -0.377021 -0.372864 -0.365594 -0.347247 -0.334151 -0.325597 -0.313936 -0.299532 -0.272261 -0.250944 -0.236063 -0.230346 -0.223897 -0.204560 -0.186945 -0.098294 -0.046549 -0.043971 -0.005971 0.033954 0.040459 0.058664 0.079608 0.084788 0.086680 0.096301 0.113494 0.125617 0.131864 0.134786 0.139575 0.146506 0.154749 0.158009 0.164128 0.170016 0.186192 0.197592 0.210788 0.214661 0.216899 0.226459 0.236816 0.246874 0.264687 0.269713 0.275321 0.278503 0.284896 0.295301 0.315730 0.329964 0.334544 0.343549 0.352176 0.354725 0.359207 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13252 0.85918 0.97345 0.85765 1.21240 1.07889 1.08704 0.37151 0.28449 0.39545 1.13253 0.85918 0.97249 0.86728 1.31604 1.02467 1.03361 0.46339 0.21912 0.38624 1.15929 0.83086 0.82707 0.77681 0.92401 0.92933 1.18250 0.10893 0.11491 0.42641 1.15930 0.83086 0.83128 0.78327 0.90586 0.99527 1.11994 0.09258 0.11489 0.30201 1.15912 0.83131 0.82668 0.72920 0.97556 0.98918 1.17728 0.20020 0.19523 0.52979 1.17435 0.81410 0.76772 0.32555 0.84877 0.90190 0.83786 -0.10602 -0.10435 0.19886 1.17436 0.81412 0.76443 0.31701 0.80727 0.92574 0.84902 -0.13989 -0.07110 0.10375 1.17452 0.81409 0.78986 0.20116 0.90095 0.81730 0.78216 0.07868 0.10864 0.16242 1.17425 0.81415 0.74039 0.57261 0.90616 0.90102 0.84830 0.18382 0.08202 0.27516 1.17423 0.81433 0.73364 0.74174 0.99665 0.85051 0.85121 0.21869 0.13994 0.14939 1.17438 0.81407 0.75543 0.54882 0.91266 0.91431 0.78926 0.03802 0.18465 0.22782 1.17436 0.81409 0.75098 0.53625 0.93493 0.88727 0.80105 0.11345 0.15474 0.21238 1.17454 0.81410 0.79296 0.21374 0.88149 0.86239 0.74545 0.13250 0.04283 0.16505 1.17442 0.81414 0.75633 0.53004 0.92522 0.89151 0.78700 0.06015 0.06982 0.20318 1.17442 0.81415 0.75569 0.52722 0.90987 0.90140 0.79328 -0.03404 0.15430 0.21460 1.17442 0.81418 0.75527 0.53601 0.93676 0.87859 0.78847 0.13461 0.04012 0.18879 0.50937 0.22153 0.50896 0.25493 0.51162 0.22315 0.50106 0.19977 0.50988 0.20938 0.51346 0.22074 0.51524 0.25382 0.51552 0.25368 0.51540 0.25266 0.48665 0.16954 0.49029 0.17197 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.252577 -0.274541 -0.280131 -0.135258 -0.613540 0.341251 0.455288 0.170227 -0.497879 -0.670337 -0.359411 -0.379509 0.174939 -0.211804 -0.210882 -0.247232 0.269107 0.236107 0.265234 0.299173 0.280739 0.265800 0.230944 0.230797 0.231949 0.343807 0.337739 0.00000 -7.23650457e-01 5.40969093e-01 -7.55510186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8393 1.3750 -1.9203 2.9936 -67.2515 -103.4566 -94.2871 16.2389 0.0229 2.7094 21.0803 -15.1249 -5.9554 16.2389 0.0229 2.7094 -61.7833 25.1445 -8.5502 14.8692 -54.5653 -3.5043 -3.6295 1.8892 -10.1099 19.1803 -2998.7489 -1147.8446 -250.7391 214.7526 -7.9337 96.7432 57.9753 24.7664 29.5412 -843.7634 -757.3467 -208.0295 37.2738 13.0866 -4.9335 0 -739.5259122 2.941E-9 1.765E-5 15.6726609,-11.244965,-4.4276959,12.0732258,0.0170208,2.0143878 C01 [X(C11H11N3O2)] -0.7236505 0.5409691 -0.7555102 @ -0.000015829 -0.000002457 0.000001568 -0.000004230 0.000011382 -0.000020160 -0.000003682 -0.000053159 0.000006962 0.000010533 -0.000014088 0.000048279 -0.000048643 0.000019459 -0.000006069 -0.000013083 0.000033329 -0.000052147 -0.000010085 -0.000005593 0.000008462 0.000042237 0.000044923 -0.000018866 -0.000011327 -0.000012518 0.000013400 0.000000675 0.000002454 -0.000039376 0.000009516 -0.000009691 0.000002900 0.000006755 0.000010541 -0.000006673 0.000033038 -0.000030279 0.000038184 -0.000006343 0.000009202 -0.000000596 -0.000009148 -0.000007546 -0.000003213 0.000001916 -0.000011017 0.000007932 -0.000004286 0.000017923 0.000004127 0.000003244 -0.000007457 0.000010039 -0.000001597 0.000008600 0.000010062 0.000000904 0.000000097 -0.000000482 0.000001391 -0.000000117 0.000004801 0.000001833 -0.000001661 -0.000000583 -0.000002105 -0.000004907 0.000004921 -0.000000127 -0.000002635 -0.000002027 -0.000002495 -0.000005316 0.000001581 0.000003802 -0.000001732 -0.000003389 0.000017135 0.000012263 -0.000009637 206.13659999999993 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289861 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9270.inp" -scrdir="/scratch/" chk=000289861-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 000289861 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000033 0.026610 0.008876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.6811432283 182 428 182 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.982707 0.000000 2.407052 4.307689 0.000000 3.568397 2.933577 1.423994 0.000000 5.447583 2.322907 4.659693 3.700419 0.000000 3.565259 2.438493 2.262656 1.398899 2.424388 0.000000 3.020124 5.363072 1.428485 2.485876 6.028153 3.607381 0.000000 1.264243 4.733691 1.455792 2.360600 4.378538 2.324040 2.565646 0.000000 2.488831 3.725245 2.290106 2.289850 2.976109 1.390632 3.661017 1.458364 0.000000 4.808956 3.031915 2.495238 1.482454 4.333386 2.540427 3.068506 3.672184 3.631966 0.000000 3.046441 6.649064 2.448024 3.718947 7.071183 4.704535 1.417477 3.122183 4.471014 4.210287 0.000000 4.246760 5.447226 2.477239 2.961208 6.575461 4.215538 1.419608 3.705071 4.562146 3.248398 2.462184 0.000000 5.001667 1.270826 3.693067 2.518314 1.382554 1.497702 4.956755 3.791393 2.606132 3.087485 6.127161 5.344087 0.000000 4.285391 7.772894 3.737753 4.895497 8.394729 5.993787 2.440871 4.475673 5.826593 5.198145 1.410874 2.827016 7.375185 0.000000 5.209737 6.778907 3.759000 4.351065 7.984886 5.621984 2.445428 4.902852 5.900623 4.453130 2.833279 1.410517 6.742972 2.444947 0.000000 5.232846 7.836165 4.255094 5.156769 8.802503 6.384723 2.826935 5.221634 6.440052 5.302538 2.455349 2.451672 7.646805 1.414484 1.414607 0.000000 2.891629 4.228901 3.333933 3.340737 2.905968 2.229915 4.657173 2.240100 1.087404 4.652082 5.360523 5.563039 3.015861 6.710255 6.877620 7.378643 0.000000 4.922050 3.630551 2.832479 2.143311 4.553714 2.967891 3.435806 3.873115 3.887164 1.106828 4.291137 3.905953 3.517017 5.321501 5.008612 5.627972 4.867267 0.000000 5.157970 3.859968 2.759965 2.124791 5.357782 3.417273 2.786838 4.147245 4.391723 1.099543 3.912055 2.587940 4.055761 4.648531 3.604670 4.526188 5.454853 1.796793 0.000000 5.620616 2.247396 3.383918 2.088141 3.977325 2.725119 4.049389 4.406912 4.039118 1.099522 5.268031 4.035954 2.702811 6.230878 5.231195 6.220003 4.947516 1.813072 1.795386 0.000000 2.562527 6.903788 2.658535 4.007410 6.984182 4.756624 2.174530 2.899751 4.289681 4.600242 1.092299 3.446923 6.213170 2.185851 3.925391 3.450506 5.066003 4.485750 4.524137 5.667909 0.000000 4.684793 4.704189 2.712100 2.683811 6.076411 3.870595 2.182517 3.925741 4.455231 2.943847 3.451110 1.095352 4.779161 3.921190 2.181732 3.446112 5.433923 3.842469 2.332538 3.475506 4.345563 0.000000 4.766969 8.753696 4.613612 5.843469 9.235096 6.872499 3.431279 5.169477 6.579084 6.142568 2.168238 3.922290 8.287430 1.095328 3.439077 2.179830 7.396403 6.141913 5.632483 7.203399 2.511455 5.016208 0.000000 6.188284 7.134846 4.643327 5.019275 8.563376 6.287916 3.436545 5.815630 6.693224 4.996819 3.928740 2.169995 7.266336 3.439831 1.095518 2.181137 7.662143 5.657774 4.053725 5.615861 5.020774 2.506099 4.347707 0.000000 6.225471 8.851585 5.350286 6.228668 9.885495 7.470876 3.922154 6.290991 7.526558 6.297013 3.446522 3.443460 8.712464 2.181810 2.181351 1.095222 8.451992 6.607314 5.450223 7.184417 4.356252 4.351167 2.514242 2.515206 0.000000 6.459220 2.543280 5.612886 4.553098 1.019352 3.358773 6.950456 5.389813 3.983510 5.016925 8.037828 7.400944 2.066966 9.341440 8.803057 9.687762 3.845583 5.246160 6.029007 4.477078 7.980999 6.815142 10.203736 9.312795 10.760870 0.000000 5.001643 3.243922 4.650899 3.963027 1.018179 2.602898 6.071281 4.081880 2.666313 4.766086 6.963138 6.805143 2.111338 8.336526 8.207146 8.891978 2.321805 4.858206 5.799730 4.615046 6.729570 6.442716 9.095720 8.882634 9.985829 1.760800 0.000000 C11H11N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:27O1O1NNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3;s1s3;s6s8;s4;s7;s7;s2s5s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1739716 0.3197347 0.2647112 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= 7021 NPrTT= 36415 LenC2= 6413 LenP2D= 21686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.129722920598 -738.085585395533 1.044137525065 -738.929357394550 -0.843771999017 -739.474917788042 -0.545560393492 -739.462667859226 0.012249928816 -739.511740137170 -0.049072277944 -739.525545011294 -0.013804874124 -739.525884674288 -0.000339662994 -739.525944204335 -0.000059530047 -739.525954174910 -0.000009970575 -739.525956092632 -0.000001917722 -739.525907611766 0.000048480866 -739.525907925424 -0.000000313658 -739.525907839895 0.000000085529 -739.525907977991 -0.000000138097 -739.525907990127 -0.000000012136 -739.525907990809 -0.000000000682 -739.525907991079 -0.000000000269 -739.525907991098 -0.000000000019 -739.525907991096 0.000000000002 -739.525907991 20 7.360349005314e+02 -3.816203741218e+03 1.294961789468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 5.12D+02 1.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 2.47D+02 2.28D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.10D+00 8.50D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 8.58D-04 2.43D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.82D-07 4.51D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 2.12D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 3.30D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.707 -7.809 153.988 3.527 8.189 78.312 379.938 -11.819 393.856 11.297 25.798 132.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1467.700S 2018-04-13T02:01:46.000+02:00 -18.75605 -18.72963 -14.09467 -14.08071 -14.04327 -10.03497 -10.00119 -9.97622 -9.96203 -9.94189 -9.92034 -9.91832 -9.91653 -9.91383 -9.91275 -9.91247 -0.99152 -0.96691 -0.92613 -0.85099 -0.82106 -0.77207 -0.75199 -0.68605 -0.68527 -0.64485 -0.62254 -0.57814 -0.56449 -0.54645 -0.52837 -0.50235 -0.48953 -0.46068 -0.44863 -0.44095 -0.43073 -0.41094 -0.40571 -0.39518 -0.38928 -0.38261 -0.37702 -0.37286 -0.36560 -0.34724 -0.33415 -0.32560 -0.31394 -0.29953 -0.27226 -0.25095 -0.23607 -0.23035 -0.22390 -0.20456 -0.18694 -0.09829 -0.04655 -0.04397 -0.00597 0.03396 0.04046 0.05866 0.07961 0.08479 0.08668 0.09630 0.11349 0.12562 0.13186 0.13479 0.13957 0.14650 0.15475 0.15800 0.16413 0.17002 0.18618 0.19758 0.21080 0.21467 0.21690 0.22644 0.23682 0.24690 0.26468 0.26972 0.27533 0.27851 0.28490 0.29531 0.31573 0.32996 0.33455 0.34354 0.35217 0.35472 0.35921 0.36381 0.37206 0.38113 0.38471 0.38656 0.40437 0.40766 0.40921 0.42048 0.42812 0.44522 0.44898 0.45127 0.46897 0.47911 0.48228 0.49896 0.50218 0.51455 0.51879 0.53852 0.56488 0.58003 0.60556 0.62580 0.63052 0.65017 0.66065 0.67720 0.69042 0.69919 0.74060 0.75670 0.78268 0.78773 0.79832 0.82316 0.83882 0.88202 0.90474 0.90602 0.90969 0.92498 0.93968 0.94516 0.95085 0.97543 0.99120 1.00687 1.02412 1.04250 1.05966 1.10389 1.11599 1.13675 1.16811 1.17707 1.18977 1.25196 1.28809 1.30270 1.31964 1.43867 1.49605 1.55209 1.67152 1.70645 22.26841 22.32505 22.47354 22.53046 22.54357 22.54993 22.55344 22.62439 22.66747 22.69276 22.76205 31.42348 31.48611 31.52763 41.53778 41.57407 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.252578 -0.274522 -0.280040 -0.135299 -0.613551 0.341331 0.455215 0.170290 -0.497917 -0.670433 -0.359361 -0.379598 0.174939 -0.211802 -0.210894 -0.247220 0.269047 0.236122 0.265266 0.299211 0.280725 0.265837 0.230934 0.230808 0.231948 0.343810 0.337735 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 N N C C C C C C C C C C C -0.252578 -0.274522 -0.280040 -0.135299 0.067994 0.341331 0.455215 0.170290 -0.228870 0.130166 -0.078636 -0.113762 0.174939 0.019132 0.019913 -0.015272 0.00000 -7.23082252e-01 -5.87754385e-01 7.20365905e-01 2.25706527e+02 -7.80900635e+00 1.53987763e+02 3.52743855e+00 8.18856979e+00 7.83117544e+01 -10.5903 -5.7573 0.0003 0.0005 0.0006 5.6590 40.9046 53.8863 75.6758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8391 53.8649 75.6553 85.6926 142.0349 158.6074 175.3515 196.5701 251.6639 274.5012 283.0693 318.6847 396.4282 403.5255 409.3727 449.0373 499.3119 507.1034 536.2943 597.5059 598.4599 610.5561 619.1439 655.2634 678.4226 695.9587 706.9684 741.8994 760.9568 797.1947 818.9272 841.1915 914.2062 969.8828 977.6635 986.7114 992.0544 1007.5727 1032.5555 1054.4622 1081.0371 1090.2276 1124.0537 1148.9218 1173.5716 1186.1343 1200.0435 1209.7323 1304.1685 1320.4301 1343.9692 1383.1751 1408.5622 1437.3183 1446.4910 1482.6761 1483.8782 1495.6667 1528.1584 1580.1127 1590.7364 1607.6459 1632.3065 1646.8255 2985.1681 3096.8039 3130.7038 3138.5404 3140.7682 3152.8410 3166.8130 3189.3998 3234.8302 3525.9027 3679.8810 4.6687 4.8425 4.8300 5.4726 4.5496 3.5378 1.2374 4.0051 5.4231 4.6448 4.5020 4.0833 6.3730 6.1302 3.0262 4.5830 3.2708 1.3047 1.9664 3.8737 3.0531 4.6708 2.8757 4.8000 3.0587 2.1818 4.8073 4.5657 1.6798 1.9589 4.3637 1.2555 1.4016 1.4733 4.2353 4.9203 1.3967 5.7680 1.9669 1.8714 2.0372 1.7187 1.4374 1.7258 1.0517 1.1205 3.8217 2.8318 4.2919 1.4089 3.6022 8.6846 1.8918 1.8708 2.0526 1.2499 1.8197 1.2083 6.8058 1.9708 6.1436 6.0554 2.3626 10.3134 1.0412 1.0926 1.0852 1.1018 1.0895 1.0946 1.0995 1.0964 1.0983 1.0449 1.1047 0.0046 0.0083 0.0163 0.0237 0.0541 0.0524 0.0224 0.0912 0.2024 0.2062 0.2125 0.2443 0.5901 0.5881 0.2988 0.5445 0.4804 0.1977 0.3332 0.8148 0.6443 1.0259 0.6495 1.2143 0.8294 0.6226 1.4156 1.4806 0.5731 0.7335 1.7242 0.5234 0.6902 0.8165 2.3851 2.8224 0.8099 3.4501 1.2356 1.2260 1.4027 1.2036 1.0700 1.3422 0.8534 0.9288 3.2426 2.4417 4.3010 1.4473 3.8335 9.7893 2.2114 2.2770 2.5304 1.6188 2.3607 1.5926 9.3641 2.8992 9.1595 9.2209 3.7090 16.4796 5.4667 6.1734 6.2668 6.3947 6.3323 6.4106 6.4967 6.5713 6.7715 7.6535 8.8137 5.4132 8.8417 4.1040 0.7771 2.1740 4.6603 0.7896 14.7297 2.4416 4.5242 12.1623 1.0074 0.9773 7.9472 0.9355 0.6922 12.3165 55.3930 148.4791 0.8429 25.6008 13.1706 65.1684 8.7528 0.9567 26.7417 15.6852 64.0418 66.8099 38.5336 9.6761 1.5333 2.9176 3.0370 7.7702 0.4137 0.1667 9.1823 5.6984 2.9479 3.0766 15.1358 8.6706 44.6038 0.1918 0.6161 5.8754 20.4643 310.5328 9.4231 16.4351 7.3477 29.5942 47.7770 61.9461 107.5215 50.8784 2.4986 88.5645 212.9652 6.7457 30.8737 214.7857 307.4319 53.3023 15.4824 1.7144 2.9211 7.2806 24.5552 22.1764 1.6327 0.4129 64.3759 39.6531 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.15 -0.08 0.04 0.01 0.00 -0.02 -0.13 -0.01 -0.01 -0.10 0.00 0.04 0.29 -0.01 0.00 -0.02 0.01 -0.01 -0.05 0.00 -0.02 -0.11 -0.01 0.00 -0.04 0.03 -0.06 -0.16 -0.05 -0.03 0.08 0.08 0.04 -0.08 -0.03 0.02 0.08 -0.04 -0.02 0.19 0.09 0.05 0.02 0.03 0.02 0.16 -0.03 0.00 0.00 0.15 -0.11 -0.14 -0.01 -0.10 -0.28 -0.01 -0.02 -0.12 -0.10 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