Gaussian 09 GINC-KIMIK2020 CBGUSER 000027266 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10018.inp" -scrdir="/scratch/" chk=000027266.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027266 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 16 16 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 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 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 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 R31 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 11 30 11 4 5 11 17 6 8 12 18 19 7 20 9 13 10 21 10 14 22 23 24 25 15 26 16 27 16 28 29 1.3597 0.9809 1.2242 1.4918 1.5544 1.5356 1.0996 1.3952 1.3917 1.5237 1.0968 1.0966 1.4045 1.0887 1.4153 1.4043 1.3951 1.0868 1.4043 1.4045 1.0881 1.0946 1.0941 1.0948 1.3951 1.088 1.3952 1.088 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 11 4 4 4 5 5 11 3 3 6 3 3 3 12 12 18 4 4 7 6 6 9 4 4 10 7 7 10 8 8 9 1 1 2 5 5 5 23 23 24 7 7 15 9 9 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 5 11 17 11 17 17 6 8 8 12 18 19 18 19 19 7 20 20 9 13 13 10 21 21 10 14 14 9 22 22 2 3 3 23 24 25 24 25 25 15 26 26 16 27 27 16 28 28 15 29 29 111.8439 115.2198 112.4578 108.6512 107.558 107.5993 104.7426 119.9767 119.9796 120.0436 112.5391 110.6936 110.3106 109.2831 107.5742 106.1961 120.6737 119.946 119.3804 119.2762 121.4456 119.2781 120.0519 120.9784 118.9696 119.2766 119.2707 121.4527 120.678 118.794 120.528 122.4578 113.1034 124.4381 110.9742 111.5998 110.0306 108.4761 107.9907 107.638 120.6764 120.5519 118.7717 120.6837 120.5326 118.7837 120.0556 119.9427 120.0017 120.0354 119.9505 120.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 30 30 5 5 11 11 17 17 4 4 4 11 11 11 17 17 17 4 4 5 5 17 17 3 3 8 8 3 3 6 6 3 3 3 18 18 18 19 19 19 4 4 20 20 6 6 13 13 6 6 9 9 4 4 21 21 7 7 14 14 7 7 10 10 7 7 26 26 9 9 27 27 13 13 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 3 6 8 6 8 6 8 12 18 19 12 18 19 12 18 19 1 2 1 2 1 2 7 20 7 20 10 21 10 21 23 24 25 23 24 25 23 24 25 9 13 9 13 10 14 10 14 15 26 15 26 9 22 9 22 8 22 8 22 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 0.0574 179.7812 -60.0611 119.9537 63.6842 -116.3009 179.1609 -0.8243 -60.6926 61.9211 179.1625 173.0147 -64.3716 52.8698 60.6571 -176.7292 -59.4878 178.5867 -1.6959 -53.5067 126.2107 60.7729 -119.5097 -179.9981 -0.0288 -0.0129 179.9563 179.9957 -0.0475 0.0105 179.9673 -56.6189 64.4994 -176.0803 179.9776 -58.9041 60.5162 65.0936 -173.788 -54.3677 0.006 -179.9943 -179.9634 0.0362 0.0031 179.9931 -179.9966 -0.0065 -179.9977 -0.0035 0.002 179.9961 -0.0014 179.9888 -179.959 0.0312 -0.0054 -179.9955 -179.9952 0.0147 0.0113 -179.9904 -179.9989 -0.0005 -0.002 -180.0 -179.9963 0.0057 -0.0115 179.9963 179.9902 -0.002 0.0067 179.9989 -179.9953 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7121 LenP2D= 23954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00221 0.00263 0.00440 0.01632 0.01972 0.01996 0.02000 0.02083 0.02087 0.02088 0.02093 0.02094 0.02097 0.02121 0.02164 0.02168 0.02170 0.02180 0.02194 0.03533 0.04425 0.04777 0.05008 0.05131 0.05539 0.05612 0.05946 0.08260 0.12043 0.13593 0.15068 0.15961 0.15999 0.16000 0.16000 0.16001 0.16006 0.16027 0.16059 0.16099 0.16316 0.17444 0.21310 0.22000 0.22160 0.22290 0.22779 0.23503 0.24358 0.24742 0.25295 0.25899 0.27434 0.29607 0.30319 0.33024 0.33923 0.34119 0.34263 0.34303 0.34357 0.34759 0.35016 0.35040 0.35041 0.35128 0.35186 0.35265 0.35270 0.38192 0.41041 0.41282 0.41942 0.43754 0.44656 0.45636 0.45795 0.45871 0.46043 0.46709 0.49120 0.51349 0.90033 RFO step: Lambda=-1.78120808D-07. 1 2 3 0.00259678 0.00000268 0.00000000 0.00000165 0.00000038 0.00000038 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 R31 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 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.65053 1.88332 2.36512 2.90542 2.94613 2.88150 2.08683 2.64643 2.71080 2.91341 2.08909 2.09334 2.70720 2.07327 2.73948 2.71242 2.63763 2.07179 2.70845 2.71075 2.07225 2.09109 2.08721 2.08800 2.63896 2.07218 2.63909 2.07259 2.70739 2.07029 2.07043 1.90418 1.96506 1.91044 1.89304 1.91479 1.90614 1.87194 2.11517 2.08704 2.08074 1.96501 1.89603 1.89641 1.92860 1.91485 1.85965 2.11578 2.09228 2.07504 2.08090 2.12780 2.07449 2.11013 2.07782 2.09523 2.06977 2.07936 2.13405 2.10903 2.09787 2.07628 2.12535 1.94695 2.21087 1.94221 1.94270 1.93019 1.88255 1.87960 1.88413 2.10759 2.07418 2.10141 2.10641 2.07577 2.10100 2.10005 2.09746 2.08568 2.09846 2.09843 2.08629 0.03557 -3.10177 -1.14839 1.96981 0.98622 -2.17877 3.02335 -0.14164 -1.09287 1.04904 3.06559 3.05817 -1.08311 0.93344 1.01107 -3.13021 -1.11366 1.74859 -1.38849 -2.37021 0.77589 -0.30183 2.84427 3.11214 -0.04394 -0.00614 3.12097 -3.11069 0.03172 0.00797 -3.13281 -1.05046 1.05001 -3.13881 3.10920 -1.07352 1.02085 1.06377 -3.11895 -1.02458 -0.00004 3.14069 -3.12729 0.01344 0.00450 -3.14022 -3.13625 0.00221 3.14004 -0.00206 -0.00241 3.13867 -0.00350 3.13948 3.13728 -0.00293 -0.00275 3.13748 -3.14110 -0.00088 -0.00055 -3.14121 3.13779 -0.00287 0.00092 -3.14117 -3.14015 0.00093 -0.00097 3.14144 3.13968 -0.00110 0.00080 3.14158 -3.14029 0.00049 -0.00018 0.00002 0.00015 -0.00011 0.00010 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 -0.00017 0.00007 0.00009 -0.00020 0.00022 0.00019 0.00003 0.00008 -0.00002 0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00013 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00022 0.00027 0.00000 -0.00024 -0.00020 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00014 -0.00008 0.00012 -0.00001 -0.00001 0.00007 -0.00012 0.00005 -0.00003 0.00007 -0.00004 0.00004 0.00005 -0.00008 -0.00003 -0.00003 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00020 -0.00016 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00008 0.00008 -0.00001 -0.00008 0.00009 -0.00053 0.00016 0.00142 0.00175 0.00146 0.00179 0.00153 0.00185 -0.00011 0.00002 -0.00011 -0.00043 -0.00031 -0.00044 -0.00009 0.00003 -0.00010 -0.00086 -0.00012 -0.00055 0.00018 -0.00096 -0.00023 0.00037 0.00032 0.00004 -0.00001 -0.00051 -0.00050 -0.00018 -0.00017 -0.00032 -0.00033 -0.00035 -0.00030 -0.00031 -0.00033 -0.00036 -0.00037 -0.00038 0.00014 0.00003 0.00019 0.00008 -0.00019 -0.00017 -0.00007 -0.00006 0.00017 0.00011 0.00005 0.00000 0.00013 0.00010 0.00013 0.00009 0.00005 0.00009 0.00003 0.00007 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00003 0.00002 0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00029 -0.00002 0.00010 -0.00029 0.00012 -0.00006 -0.00001 -0.00003 0.00006 -0.00017 -0.00005 -0.00002 -0.00007 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00021 0.00019 -0.00025 0.00000 -0.00006 -0.00021 0.00034 0.00006 0.00003 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-0.00008 -0.00046 0.00005 0.00019 -0.00049 0.00034 0.00013 0.00002 0.00006 0.00005 -0.00013 -0.00003 -0.00002 -0.00012 0.00001 0.00016 -0.00001 0.00000 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00016 0.00042 0.00002 0.00000 -0.00030 -0.00041 0.00027 0.00016 0.00000 -0.00015 -0.00010 -0.00008 -0.00017 0.00001 0.00021 0.00013 0.00010 -0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00010 0.00000 -0.00010 -0.00006 -0.00003 0.00008 0.00001 -0.00003 0.00002 0.00001 0.00024 -0.00025 -0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00008 0.00009 -0.00002 -0.00007 0.00009 -0.00032 0.00020 0.00243 0.00306 0.00234 0.00297 0.00267 0.00331 0.00194 0.00184 0.00186 0.00185 0.00175 0.00177 0.00193 0.00183 0.00185 -0.00102 -0.00048 -0.00069 -0.00014 -0.00118 -0.00063 0.00075 0.00054 0.00011 -0.00009 -0.00085 -0.00094 -0.00022 -0.00031 -0.00069 -0.00067 -0.00068 -0.00054 -0.00052 -0.00053 -0.00083 -0.00081 -0.00082 0.00014 -0.00001 0.00034 0.00019 -0.00029 -0.00025 -0.00014 -0.00010 0.00023 0.00019 0.00008 0.00003 0.00007 0.00007 0.00016 0.00016 0.00018 0.00019 0.00015 0.00015 0.00005 0.00005 0.00008 0.00008 0.00000 -0.00002 0.00005 0.00003 0.00003 0.00006 0.00003 0.00006 -0.00006 -0.00008 -0.00004 -0.00006 2.65007 1.88337 2.36531 2.90494 2.94648 2.88162 2.08685 2.64649 2.71084 2.91328 2.08906 2.09332 2.70709 2.07328 2.73963 2.71241 2.63763 2.07181 2.70839 2.71073 2.07226 2.09109 2.08725 2.08801 2.63896 2.07220 2.63909 2.07260 2.70737 2.07030 2.07043 1.90434 1.96548 1.91045 1.89304 1.91449 1.90573 1.87221 2.11533 2.08704 2.08059 1.96492 1.89595 1.89623 1.92861 1.91506 1.85978 2.11587 2.09223 2.07499 2.08091 2.12785 2.07443 2.11023 2.07782 2.09514 2.06971 2.07933 2.13413 2.10904 2.09785 2.07630 2.12537 1.94719 2.21062 1.94217 1.94277 1.93016 1.88255 1.87963 1.88410 2.10765 2.07416 2.10137 2.10646 2.07573 2.10099 2.10005 2.09737 2.08577 2.09844 2.09836 2.08638 0.03525 -3.10157 -1.14596 1.97287 0.98856 -2.17580 3.02603 -0.13833 -1.09093 1.05088 3.06744 3.06002 -1.08136 0.93521 1.01300 -3.12838 -1.11181 1.74757 -1.38897 -2.37090 0.77574 -0.30301 2.84363 3.11288 -0.04339 -0.00603 3.12088 -3.11153 0.03078 0.00775 -3.13312 -1.05115 1.04933 -3.13949 3.10867 -1.07403 1.02033 1.06294 -3.11976 -1.02540 0.00010 3.14067 -3.12695 0.01362 0.00421 -3.14047 -3.13639 0.00211 3.14027 -0.00187 -0.00234 3.13870 -0.00343 3.13955 3.13744 -0.00277 -0.00256 3.13767 -3.14096 -0.00073 -0.00050 -3.14116 3.13788 -0.00278 0.00093 -3.14119 -3.14011 0.00096 -0.00094 3.14149 3.13971 -0.00104 0.00074 3.14150 -3.14033 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000025 0.007669 0.002597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.732042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 11 30 11 4 5 11 17 6 8 12 18 19 7 20 9 13 10 21 10 14 22 23 24 25 15 26 16 27 16 28 29 1.4026 0.9966 1.2516 1.5375 1.559 1.5248 1.1043 1.4004 1.4345 1.5417 1.1055 1.1077 1.4326 1.0971 1.4497 1.4354 1.3958 1.0963 1.4332 1.4345 1.0966 1.1066 1.1045 1.1049 1.3965 1.0966 1.3965 1.0968 1.4327 1.0956 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A50 A51 A52 11 4 4 4 5 5 11 3 3 6 3 3 3 12 12 18 4 4 7 6 6 9 4 4 10 7 7 10 8 8 9 1 1 2 5 5 5 23 23 24 7 7 15 9 9 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 5 11 17 11 17 17 6 8 8 12 18 19 18 19 19 7 20 20 9 13 13 10 21 21 10 14 14 9 22 22 2 3 3 23 24 25 24 25 25 15 26 26 16 27 27 16 28 28 15 29 29 109.1013 112.5897 109.46 108.4632 109.7093 109.2137 107.254 121.1905 119.5788 119.2174 112.5868 108.6344 108.6561 110.5006 109.7127 106.5502 121.225 119.879 118.8909 119.2266 121.9137 118.8596 120.9015 119.0504 120.0481 118.5893 119.1384 122.272 120.8385 120.1993 118.9622 121.7738 111.5519 126.6738 111.2805 111.3088 110.5917 107.8619 107.6933 107.9525 120.7562 118.8417 120.4021 120.6886 118.933 120.3784 120.3239 120.1753 119.5007 120.2331 120.2312 119.5357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 30 30 5 5 11 11 17 17 4 4 4 11 11 11 17 17 17 4 4 5 5 17 17 3 3 8 8 3 3 6 6 3 3 3 18 18 18 19 19 19 4 4 20 20 6 6 13 13 6 6 9 9 4 4 21 21 7 7 14 14 7 7 10 10 7 7 26 26 9 9 27 27 13 13 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 3 6 8 6 8 6 8 12 18 19 12 18 19 12 18 19 1 2 1 2 1 2 7 20 7 20 10 21 10 21 23 24 25 23 24 25 23 24 25 9 13 9 13 10 14 10 14 15 26 15 26 9 22 9 22 8 22 8 22 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 2.0382 -177.7182 -65.7977 112.8617 56.506 -124.8346 173.2254 -8.1152 -62.6169 60.1055 175.6452 175.22 -62.0575 53.4821 57.9298 -179.3477 -63.8081 100.1871 -79.5547 -135.8033 44.4549 -17.2937 162.9645 178.3124 -2.5174 -0.3517 178.8185 -178.2291 1.8174 0.4569 -179.4966 -60.187 60.1609 -179.8407 178.1442 -61.508 58.4905 60.9495 -178.7026 -58.7042 -0.0023 179.948 -179.1805 0.7698 0.2579 -179.9215 -179.6939 0.1267 179.9112 -0.1179 -0.1383 179.8326 -0.2004 179.8789 179.7526 -0.168 -0.1573 179.7644 -179.972 -0.0503 -0.0314 -179.978 179.7823 -0.1643 0.053 -179.976 -179.9175 0.0535 -0.0556 179.9911 179.8902 -0.0631 0.0457 179.9994 -179.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265781 0.000000 2.417721 2.445992 0.000000 3.725085 2.822217 1.491776 0.000000 2.827967 3.500856 1.554354 2.572432 0.000000 4.375494 3.032069 2.500331 1.395157 3.141775 0.000000 5.722881 4.133779 3.796520 2.432758 4.457467 1.404490 0.000000 4.696847 3.813032 2.497432 1.391727 3.639116 2.414044 2.808438 0.000000 6.408890 4.875902 4.300348 2.808573 5.158136 2.433101 1.415345 2.432601 0.000000 5.961987 4.729559 3.780313 2.414131 4.811179 2.788891 2.432911 1.395142 1.404265 0.000000 1.359657 1.224159 1.535624 2.516689 2.492845 3.107598 4.409664 3.560546 5.088855 4.729681 0.000000 4.222504 4.853145 2.559947 3.104484 1.523698 3.734723 4.787210 3.764141 5.246329 4.798587 3.870786 0.000000 6.645884 4.937759 4.950142 3.723773 5.405194 2.450026 1.404321 4.212688 2.432979 3.712051 5.372107 5.770909 0.000000 7.782608 6.128413 5.704751 4.212984 6.518747 3.712353 2.433026 3.723829 1.404483 2.450056 6.447724 6.510239 2.788831 0.000000 7.972862 6.174530 6.202527 4.865331 6.710756 3.723811 2.432630 5.060336 2.808494 4.212688 6.668265 6.933607 1.395142 2.413976 0.000000 8.470770 6.685977 6.518106 5.060698 7.187651 4.213081 2.808662 4.865420 2.432877 3.723854 7.128294 7.253119 2.414204 1.395161 1.391760 0.000000 2.629406 3.081638 1.099597 2.117475 2.158399 3.393843 4.550098 2.544190 4.767146 3.937519 2.103963 2.781854 5.814917 6.148208 6.982711 7.123914 0.000000 3.201478 3.520340 2.196333 2.866084 1.096808 2.919172 4.209538 4.125913 5.165056 5.115943 2.771591 2.151378 4.910518 6.462632 6.259133 6.927316 3.077600 0.000000 2.437620 3.808997 2.191332 3.501839 1.096628 4.137756 5.494455 4.508509 6.195848 5.768812 2.671156 2.129152 6.417674 7.572710 7.749382 8.253440 2.490608 1.754013 0.000000 4.116784 2.874345 2.706547 2.155932 2.983394 1.088668 2.158260 3.399917 3.418647 3.877558 2.983987 3.823428 2.682836 4.587893 4.072771 4.847790 3.764433 2.418004 3.875866 0.000000 4.725327 4.231067 2.720533 2.162207 3.878248 3.405584 3.895134 1.086816 3.408593 2.143917 3.797308 3.888272 5.299303 4.591565 6.116507 5.824091 2.299205 4.596304 4.572460 4.306318 0.000000 6.780483 5.624619 4.639481 3.391465 5.693284 3.876759 3.425547 2.143035 2.169808 1.088055 5.605161 5.536655 4.598588 2.702428 4.863344 4.092013 4.595410 6.097683 6.604789 4.965400 2.445613 0.000000 4.399384 5.215452 2.792450 3.414496 2.171153 4.347629 5.351490 3.740080 5.568296 4.854724 4.154485 1.094632 6.478012 6.828820 7.580147 7.732401 2.566101 3.069338 2.506991 4.614286 3.555694 5.425824 0.000000 4.905580 5.071409 2.863594 2.844709 2.178540 3.268221 4.079458 3.371112 4.468617 4.151740 4.277164 1.094085 5.026139 5.640861 6.086745 6.349970 3.215964 2.501346 3.055956 3.512891 3.691029 4.891578 1.776040 0.000000 4.796574 5.646736 3.505376 4.121565 2.159367 4.570647 5.600376 4.840492 6.157521 5.813811 4.644025 1.094760 6.431749 7.367400 7.592844 8.006003 3.757474 2.488597 2.422797 4.479491 4.972063 6.550712 1.771152 1.766740 0.000000 6.503468 4.865092 5.081888 4.092314 5.339101 2.702751 2.170092 4.863643 3.425739 4.598788 5.326117 5.850737 1.088032 3.876668 2.142775 3.391348 6.062662 4.653992 6.276884 2.476191 5.937439 5.557358 6.682055 5.208308 6.388431 0.000000 8.454920 6.864410 6.335142 4.863718 7.220647 4.598926 3.425675 4.092145 2.170037 2.702585 7.141063 7.098577 3.876678 1.088036 3.391280 2.142926 6.621842 7.285531 8.255876 5.548500 4.773744 2.497780 7.277001 6.228604 7.986907 4.964366 0.000000 8.745813 6.921003 7.100966 5.831195 7.509062 4.600819 3.414718 6.119658 3.894616 5.298801 7.474786 7.761981 2.153776 3.398422 1.086122 2.151361 7.940541 6.945166 8.523813 4.765407 7.184384 5.933739 8.480257 6.919571 8.337199 2.460986 4.284808 0.000000 9.542839 7.720789 7.587508 6.120030 8.257517 5.299183 3.894772 5.831327 3.414990 4.600934 8.195847 8.265488 3.398650 2.153867 2.151483 1.086111 8.160722 7.995178 9.328271 5.917654 6.737732 4.786353 8.721507 7.328617 8.999071 4.284829 2.461329 2.478135 0.000000 0.980890 2.384752 3.288130 4.461071 3.730039 4.967484 6.266159 5.437307 7.006540 6.636296 1.950199 5.168394 7.085447 8.340791 8.401995 8.958809 3.529568 3.941943 3.311346 4.617396 5.498762 7.457982 5.377943 5.828275 5.697030 6.868741 9.035835 9.117708 10.017139 0.000000 1.0640432 0.3012719 0.2856285 -9.90612 -9.90560 -9.89978 -9.89915 -9.89893 -9.89888 -9.89863 -9.89834 -9.89773 -9.89639 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S 1.13227 0.85945 0.94960 0.86978 1.06952 1.14738 1.26405 0.26748 0.34354 0.49970 1.13248 0.85919 0.97525 0.83924 1.23725 1.14524 1.01605 0.37864 0.26769 0.34694 1.17424 0.81392 0.72294 0.66389 0.89791 0.86942 0.90022 0.06281 0.12405 0.12243 1.17431 0.81394 0.75421 0.36105 0.90450 0.85621 0.86412 -0.18766 -0.04389 -0.09636 1.17427 0.81424 0.72560 0.62271 0.93183 0.88665 0.85113 0.19331 0.09776 0.11344 1.17431 0.81381 0.74932 0.57731 0.93004 0.84630 0.86322 0.12657 0.22511 0.25017 1.17427 0.81372 0.75855 0.39048 0.94261 0.84878 0.86117 -0.12058 -0.00610 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-93.7468 -90.8360 2.6357 -0.2243 -7.8556 9.4316 -6.1712 -3.2604 2.6357 -0.2243 -7.8556 -12.6961 11.5645 11.1739 10.3531 37.6412 13.0702 -1.8002 0.8608 2.7724 14.0917 -3513.2314 -872.4267 -636.8688 203.8027 73.0437 64.2263 -26.9871 20.8063 -19.6551 -689.7325 -736.8019 -226.2297 -20.1194 20.5248 5.3237 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 0 200.14859999999993 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320008 0.000000 2.421498 2.484179 0.000000 3.314564 3.214839 1.537484 0.000000 3.631100 2.981261 1.559027 2.576029 0.000000 4.074668 3.238849 2.560316 1.400430 3.206567 0.000000 5.279320 4.559797 3.884761 2.468520 4.520783 1.432589 0.000000 4.061327 4.534437 2.568850 1.434492 3.621393 2.445437 2.843433 0.000000 5.786452 5.583731 4.404090 2.867192 5.194695 2.486341 1.449668 2.460359 0.000000 5.240030 5.542109 3.859146 2.462213 4.797646 2.835019 2.478759 1.395774 1.433249 0.000000 1.402599 1.251569 1.524822 2.500201 2.521723 3.046019 4.399331 3.640688 5.145263 4.806928 0.000000 4.858361 4.487890 2.579492 3.114456 1.541712 3.844130 4.874919 3.675903 5.253352 4.713496 3.906896 0.000000 6.319815 5.224223 5.067212 3.787850 5.522120 2.507310 1.435351 4.278559 2.484032 3.785163 5.364149 5.938322 0.000000 7.135596 6.901541 5.838345 4.301356 6.579467 3.791396 2.486833 3.782815 1.434466 2.511453 6.534998 6.536996 2.840940 0.000000 7.540705 6.586802 6.318911 4.930318 6.808160 3.779838 2.461801 5.120547 2.850045 4.282883 6.676596 7.066145 1.396478 2.453126 0.000000 7.899973 7.324760 6.646674 5.139059 7.267150 4.286216 2.853844 4.920541 2.460262 3.782094 7.184203 7.328256 2.454183 1.396546 1.432687 0.000000 2.406740 3.302057 1.104301 2.158412 2.187052 3.442321 4.625876 2.608029 4.855668 4.001880 2.131539 2.803663 5.920272 6.267945 7.087370 7.237233 0.000000 4.089494 2.763652 2.180392 2.809705 1.105499 2.921668 4.205867 4.059681 5.136038 5.047332 2.763453 2.189246 4.967402 6.455607 6.293960 6.942150 3.089998 0.000000 3.617921 3.081719 2.182329 3.515335 1.107748 4.183544 5.551759 4.528571 6.248546 5.787614 2.694892 2.180847 6.515146 7.649682 7.835261 8.336933 2.531129 1.773953 0.000000 4.082676 2.636787 2.767698 2.166959 3.119183 1.097125 2.185117 3.444065 3.476340 3.932057 2.867340 4.038945 2.733667 4.668433 4.124063 4.922988 3.817073 2.520927 3.961291 0.000000 4.038770 4.966421 2.752200 2.187937 3.812392 3.432210 3.939706 1.096343 3.454005 2.163937 3.887948 3.719844 5.374873 4.672156 6.192345 5.898550 2.329949 4.500358 4.554932 4.342061 0.000000 5.994447 6.544341 4.733857 3.456969 5.677836 3.931598 3.471043 2.165752 2.186050 1.096585 5.722053 5.421540 4.665687 2.741905 4.924670 4.131765 4.680892 6.027344 6.630975 5.028625 2.496337 0.000000 4.892838 5.020893 2.849860 3.507838 2.199923 4.517776 5.519529 3.748595 5.674347 4.871216 4.220633 1.106555 6.712632 6.957479 7.791546 7.899600 2.624269 3.114615 2.544552 4.852147 3.465051 5.413305 0.000000 5.258688 4.838233 2.849212 2.792304 2.198727 3.373590 4.149973 3.154626 4.403838 3.948239 4.270458 1.104505 5.211307 5.601586 6.225373 6.394427 3.168999 2.558230 3.107917 3.763661 3.384340 4.639201 1.787218 0.000000 5.727712 5.101169 3.537792 4.113859 2.189970 4.645230 5.636269 4.734942 6.106110 5.685019 4.706484 1.104921 6.546358 7.322401 7.662486 8.009189 3.816128 2.528492 2.518927 4.676203 4.804970 6.385498 1.785636 1.786924 0.000000 6.323791 4.872132 5.169983 4.128879 5.464138 2.733614 2.186589 4.914442 3.474280 4.661642 5.262153 6.056961 1.096553 3.937490 2.168517 3.452153 6.140720 4.734861 6.367271 2.500606 5.992811 5.619333 6.933242 5.462488 6.558130 0.000000 7.709687 7.731560 6.451988 4.940314 7.247575 4.669498 3.476977 4.131380 2.186972 2.741939 7.237149 7.065201 3.937704 1.096767 3.451453 2.168504 6.724148 7.248448 8.307545 5.624071 4.837392 2.514658 7.348196 6.108441 7.878829 5.034253 0.000000 8.385248 7.250356 7.229288 5.906937 7.633018 4.669320 3.455946 6.191359 3.945517 5.378425 7.483497 7.934731 2.165272 3.438550 1.095553 2.190585 8.056684 7.012602 8.630137 4.830075 7.270501 6.002607 8.723844 7.114262 8.450768 2.502083 4.348219 0.000000 8.946462 8.400528 7.727364 6.210963 8.341934 5.381813 3.949380 5.899978 3.455028 4.673779 8.266746 8.340926 3.439585 2.165988 2.191023 1.095623 8.286849 8.013598 9.418167 6.000263 6.828549 4.841315 8.892317 7.372197 8.996519 4.348844 2.502826 2.512280 0.000000 0.996611 2.391159 3.287273 4.101151 4.377365 4.639624 5.803333 4.916054 6.415769 6.002733 1.968599 5.713817 6.695710 7.712413 7.915261 8.369664 3.390500 4.680736 4.268969 4.489337 4.967980 6.776288 5.813756 6.131207 6.520018 6.592634 8.331827 8.682814 9.400391 0.000000 0.9507859 0.3025036 0.2848855 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7111 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.111241412705 -691.128777386920 -0.017535974215 -691.329862372674 -0.201084985754 -690.612831376721 0.717030995954 -691.372716977739 -0.759885601019 -691.442019711853 -0.069302734114 -691.443447425791 -0.001427713938 -691.443525487074 -0.000078061283 -691.443540449169 -0.000014962095 -691.443542249338 -0.000001800169 -691.443549796335 -0.000007546997 -691.443549916979 -0.000000120644 -691.443549898149 0.000000018830 -691.443549973955 -0.000000075806 -691.443549983071 -0.000000009116 -691.443549983211 -0.000000000140 -691.443549983240 -0.000000000029 -691.443549983242 -0.000000000002 -691.443549983 18 6.889634895102e+02 -3.680509357476e+03 1.265573716595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92544331e-01 -3.81603283e-01 -2.59538734e-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 30 8 8 6 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 1 0.027580334 -0.014304941 -0.005477979 -0.018818429 0.036918753 0.011823514 0.025797461 0.006003183 -0.002292594 0.008136282 0.017215670 -0.019909627 0.001712926 -0.005905411 -0.001482877 0.013374039 -0.002869475 0.000262510 0.007525067 0.006604101 -0.008190022 -0.018556737 -0.014294890 0.016340292 -0.005508715 -0.007641642 0.008929937 0.015469634 -0.011382170 0.011293293 -0.017217820 -0.025063901 -0.004589900 -0.003201043 -0.001791125 -0.003018693 -0.016755637 0.011799623 -0.012077108 -0.023505559 0.001134010 0.000126110 0.012096318 0.015783702 -0.018003577 -0.009690146 -0.016626018 0.018641131 0.004069822 -0.005964697 0.001929016 -0.004059181 0.005574152 -0.002827126 0.004841891 0.003955234 0.003911581 0.001447694 0.003724790 -0.002722966 0.005446936 -0.002763254 0.002990855 -0.004623846 -0.002637087 0.003121877 0.002002279 -0.005465477 0.004720824 -0.006643509 -0.002002068 0.000435563 0.002705861 -0.002743050 -0.005968695 0.004607600 0.002824145 -0.003056476 -0.000061330 -0.004226796 0.004642386 -0.003520742 0.003828646 -0.003895094 -0.006462834 -0.000542230 0.001004076 0.001811386 0.010858221 0.003339767 0.036918753 0.010771619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.459031895090 -691.459166098812 -0.000134203722 -691.459165187867 0.000000910945 -691.459166708454 -0.000001520587 -691.459308631027 -0.000141922574 -691.459308414532 0.000000216495 -691.459308811862 -0.000000397330 -691.459308895626 -0.000000083764 -691.459308916044 -0.000000020418 -691.459308916349 -0.000000000304 -691.459308916405 -0.000000000056 -691.459308916394 0.000000000011 -691.459308916 12 6.879656843936e+02 -3.650634484765e+03 1.251138052737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V V V -18.813519 -18.769173 -10.038866 -9.928514 -9.922929 -9.918436 -9.918192 -9.909946 -9.909468 -9.908931 -9.908564 -9.908122 -9.907100 -9.905113 -9.903277 -9.885103 -1.018648 -0.938371 -0.798494 -0.762917 -0.728643 -0.701273 -0.674870 -0.658156 -0.642586 -0.574163 -0.568699 -0.553750 -0.540468 -0.513337 -0.467286 -0.459810 -0.453127 -0.432778 -0.415375 -0.408572 -0.400014 -0.396705 -0.385251 -0.375194 -0.370059 -0.361705 -0.348358 -0.344245 -0.342360 -0.329972 -0.316358 -0.307948 -0.301207 -0.292140 -0.289447 -0.286720 -0.278089 -0.256968 -0.236443 -0.220818 -0.195740 -0.073778 -0.058134 -0.037666 -0.012856 0.036258 0.046572 0.090202 0.100652 0.103814 0.107157 0.113295 0.119174 0.121714 0.128485 0.132809 0.137650 0.144804 0.161016 0.165998 0.173921 0.177884 0.188545 0.193071 0.195026 0.218503 0.218731 0.231725 0.233183 0.241086 0.247191 0.253042 0.258777 0.269563 0.277488 0.278491 0.297838 0.300545 0.307940 0.315699 0.329095 0.338183 0.341633 0.351915 0.355475 0.356831 0.360504 0.371691 0.376122 0.385048 0.389034 0.394956 0.398264 0.403576 0.414252 0.424526 0.433445 0.439866 0.448916 0.460327 0.469072 0.474950 0.486212 0.494861 0.506604 0.525195 0.541806 0.554269 0.565419 0.573994 0.589173 0.606285 0.609835 0.633272 0.648177 0.657983 0.681843 0.697292 0.721326 0.736050 0.755686 0.766054 0.795712 0.810891 0.823083 0.846866 0.874348 0.891168 0.907103 0.931691 0.945957 0.960375 0.965707 0.986222 1.000303 1.006304 1.038587 1.056232 1.062616 1.092911 1.106521 1.130402 1.142870 1.145956 1.168596 1.177449 1.219991 1.228543 1.288247 1.302416 1.347055 1.417342 1.445529 1.482682 1.611460 1.714577 22.273802 22.436847 22.480253 22.548089 22.567929 22.574585 22.602167 22.649494 22.672949 22.680231 22.695026 22.755562 22.765760 22.797522 41.449886 41.541254 29.116051 29.116986 15.956806 15.955858 15.955151 15.953802 15.953300 15.954226 15.954477 15.955699 15.955527 15.954893 15.954559 15.952754 15.958352 15.957384 2.510427 2.855733 1.476023 1.475959 1.487028 1.587524 1.560648 1.584940 1.636636 1.700511 1.493134 1.489928 1.333256 1.583905 1.101802 1.351211 1.518320 1.345265 2.057213 1.321464 1.252385 1.401900 1.293123 1.317193 1.300918 1.471653 0.944678 1.825881 1.461334 1.328441 1.531623 1.305359 1.286752 1.352739 1.341435 1.146841 2.387492 1.118724 2.253986 1.346657 1.236971 1.429376 2.058483 1.716106 1.386664 1.565840 1.646737 1.158645 1.178465 1.091487 1.197981 1.343717 1.156250 1.769712 1.629783 1.340102 1.249724 1.049615 1.194994 1.337450 1.161453 1.288135 1.556658 1.135811 1.320003 1.303467 1.246385 1.171887 1.430691 1.441514 1.252174 1.513162 1.175063 1.464630 1.572527 1.344413 1.849780 1.444849 1.461125 1.621606 1.769761 1.818504 1.545917 1.567820 1.904230 1.557805 1.515157 1.534809 1.936265 1.688736 2.178877 1.663948 1.791163 1.850788 1.814644 2.172053 2.230463 2.134128 1.928006 2.190608 2.008317 2.284138 2.566561 1.988822 2.109761 1.632566 2.243774 2.052877 2.117044 2.573711 1.939617 2.165108 2.576840 2.397442 2.798025 2.671444 2.888982 2.485484 2.385223 2.311138 2.470633 2.115871 2.540938 2.653946 2.640896 2.628388 2.488881 2.960311 2.917125 2.983835 2.865223 2.911577 2.790319 2.968399 2.912688 2.943947 2.921062 2.836353 2.984888 2.743221 2.635159 2.645333 2.762471 2.643421 2.860651 2.785547 2.731241 2.930912 2.768174 2.785521 2.767754 2.886030 2.885054 2.957468 4.769725 5.230036 57.410465 57.402586 57.405549 57.412871 57.402952 57.407417 57.404844 57.387598 57.391731 57.397128 57.402211 57.400114 57.388487 57.380692 105.854506 105.841237 6.879656843936D+02 PT3295.300S 2017-04-30T05:44:58.000+02:00 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 30 O O C 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 H -0.402773 -0.197988 -0.351822 0.599575 -0.410933 -0.556172 0.381546 -0.509158 0.388195 -0.432603 0.126421 -0.693212 -0.442488 -0.420636 -0.252413 -0.250924 0.247298 0.214508 0.245646 0.240947 0.239988 0.239080 0.209112 0.236885 0.219365 0.243403 0.241274 0.233194 0.232865 0.381821 0.00000 -9.91844 -9.91819 -9.90995 -9.90947 -9.90893 -9.90856 -9.90812 -9.90710 -9.90511 -9.90328 -9.88510 -1.01865 -0.93837 -0.79849 -0.76292 -0.72864 -0.70127 -0.67487 -0.65816 -0.64259 -0.57416 -0.56870 -0.55375 -0.54047 -0.51334 -0.46729 -0.45981 -0.45313 -0.43278 -0.41537 -0.40857 -0.40001 -0.39671 -0.38525 -0.37519 -0.37006 -0.36171 -0.34836 -0.34425 -0.34236 -0.32997 -0.31636 -0.30795 -0.30121 -0.29214 -0.28945 -0.28672 -0.27809 -0.25697 -0.23644 -0.22082 -0.19574 -0.07378 -0.05813 -0.03767 -0.01286 0.03626 0.04657 0.09020 0.10065 0.10381 0.10716 0.11330 0.11917 0.12171 0.12849 0.13281 0.13765 0.14480 0.16102 0.16600 0.17392 0.17788 0.18854 0.19307 0.19503 0.21850 0.21873 0.23173 0.23318 0.24109 0.24719 0.25304 0.25878 0.26956 0.27749 0.27849 0.29784 0.30054 0.30794 0.31570 0.32910 0.33818 0.34163 0.35191 0.35547 0.35683 0.36050 0.37169 0.37612 0.38505 0.38903 0.39496 0.39826 0.40358 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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 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S 1.13239 0.85934 0.95711 0.88660 1.21094 1.11291 1.11550 0.45640 0.33005 0.34799 1.13254 0.85916 0.97608 0.85431 1.07399 1.14674 1.15555 0.39305 0.29087 0.35440 1.17427 0.81397 0.72229 0.66693 0.87577 0.85656 0.91799 0.08446 0.07142 0.13058 1.17440 0.81394 0.75279 0.41243 0.88130 0.84941 0.84842 -0.17029 -0.01629 -0.06011 1.17431 0.81425 0.72582 0.63012 0.91928 0.87974 0.85080 0.18153 0.09277 0.11710 1.17434 0.81386 0.74624 0.60710 0.91637 0.85683 0.85165 0.12114 0.23800 0.25018 1.17435 0.81379 0.75443 0.45093 0.92422 0.84190 0.83982 -0.11988 -0.02316 -0.02928 1.17439 0.81401 0.75093 0.56407 0.93182 0.84090 0.83981 0.14597 0.20525 0.19779 1.17436 0.81384 0.75576 0.45220 0.92274 0.84214 0.84108 -0.10870 -0.02683 -0.04088 1.17438 0.81399 0.75163 0.55746 0.92581 0.84336 0.84422 0.12608 0.19022 0.19441 1.17471 0.81381 0.80897 0.27382 0.72475 0.91410 0.77144 0.16717 0.12350 0.07572 1.17424 0.81436 0.72379 0.69200 0.92549 0.86307 0.91834 0.22732 0.13432 0.21826 1.17438 0.81401 0.75305 0.55227 0.92546 0.84345 0.84316 0.09547 0.20763 0.21738 1.17438 0.81402 0.75305 0.54605 0.91303 0.85015 0.84870 0.06914 0.21746 0.22091 1.17441 0.81414 0.75442 0.53123 0.92765 0.84001 0.83638 0.04512 0.16445 0.15544 1.17441 0.81415 0.75434 0.53380 0.94017 0.83282 0.83103 0.14786 0.10406 0.10955 0.51282 0.24388 0.51273 0.25621 0.51372 0.27524 0.51200 0.21802 0.51616 0.24825 0.51557 0.24828 0.51058 0.28404 0.50977 0.25300 0.51051 0.26843 0.51576 0.24075 0.51581 0.24632 0.51599 0.25547 0.51602 0.25610 0.47320 0.15065 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 30 O O C 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 H -0.409215 -0.236695 -0.314251 0.514006 -0.385729 -0.575713 0.372873 -0.464944 0.374279 -0.421550 0.152009 -0.691194 -0.426251 -0.406899 -0.243250 -0.242194 0.243298 0.231062 0.211046 0.269979 0.235595 0.236144 0.205373 0.237236 0.221057 0.243484 0.237878 0.228539 0.227880 0.376148 0.00000 -5.25433979e-02 -4.32963109e-01 2.95540902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1336 -1.1005 0.7512 1.3391 -83.2377 -92.2830 -92.8958 -1.9279 2.4220 -0.9166 6.2344 -2.8108 -3.4236 -1.9279 2.4220 -0.9166 -45.7363 10.9487 20.5253 -1.3234 10.7455 21.3892 -8.3669 2.6479 25.8872 33.9962 -3536.2558 -948.8429 -691.9399 71.5271 101.2273 60.5446 34.1981 51.8134 9.0704 -750.9532 -756.7267 -229.6432 30.8198 90.1042 22.5431 0 -691.4593089 5.47E-9 5.872E-5 4.6351449,-2.0897711,-2.5453738,-1.4333391,1.8007308,-0.6814774 C01 [X(C14H14O2)] -0.0525434 -0.4329631 0.2955409 @ -0.000092451 -0.000010195 -0.000175284 -0.000024697 0.000121016 -0.000085843 -0.000181281 0.000076477 0.000147237 0.000175986 0.000041094 -0.000059655 0.000080532 -0.000077165 -0.000139576 -0.000058468 -0.000020952 0.000023861 0.000065501 0.000032347 -0.000040463 -0.000046642 -0.000009171 0.000021962 -0.000028503 -0.000044768 0.000049270 0.000019565 0.000003097 -0.000011281 0.000115085 -0.000137058 0.000240195 -0.000008677 0.000050140 0.000002259 -0.000028092 -0.000008685 0.000016546 -0.000003549 0.000017634 -0.000016780 0.000008180 0.000004410 0.000004858 -0.000001557 -0.000008363 0.000008478 0.000007389 -0.000036968 -0.000032659 -0.000009659 0.000004162 0.000008819 -0.000006957 0.000004306 0.000026460 -0.000009224 0.000002266 0.000000678 0.000006197 -0.000014485 -0.000008460 0.000000435 -0.000009330 -0.000001225 0.000004928 0.000005756 -0.000007688 -0.000006162 -0.000001880 -0.000005536 -0.000003899 0.000010524 -0.000012907 0.000004217 0.000005216 0.000004667 0.000006954 -0.000011283 0.000006803 0.000001478 0.000003141 0.000006381 0.000000624 -0.000004294 0.000010097 0.000012748 0.000013010 0.000018784 200.14859999999993 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000027266 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29362.inp" -scrdir="/scratch/" chk=000027266-Freq.chk nprocshared=8 mem=21GB #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 000027266 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 16 16 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 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 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 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| 0.000276 0.000076 0.030282 0.011319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.0714130007 188 440 188 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 30 30 30 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 0 200.14859999999993 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320007 0.000000 2.421498 2.484179 0.000000 3.314563 3.214839 1.537484 0.000000 3.631100 2.981261 1.559027 2.576029 0.000000 4.074669 3.238849 2.560316 1.400430 3.206568 0.000000 5.279320 4.559797 3.884761 2.468520 4.520783 1.432589 0.000000 4.061327 4.534437 2.568850 1.434492 3.621393 2.445437 2.843433 0.000000 5.786452 5.583731 4.404089 2.867192 5.194695 2.486340 1.449668 2.460359 0.000000 5.240030 5.542109 3.859146 2.462214 4.797647 2.835019 2.478759 1.395774 1.433248 0.000000 1.402599 1.251569 1.524822 2.500200 2.521723 3.046019 4.399331 3.640688 5.145263 4.806928 0.000000 4.858361 4.487890 2.579492 3.114456 1.541711 3.844130 4.874919 3.675904 5.253352 4.713497 3.906896 0.000000 6.319815 5.224223 5.067212 3.787850 5.522120 2.507310 1.435352 4.278559 2.484033 3.785164 5.364148 5.938322 0.000000 7.135597 6.901542 5.838345 4.301357 6.579467 3.791396 2.486833 3.782815 1.434467 2.511453 6.534998 6.536997 2.840941 0.000000 7.540705 6.586802 6.318911 4.930318 6.808161 3.779837 2.461801 5.120547 2.850046 4.282883 6.676596 7.066145 1.396478 2.453126 0.000000 7.899974 7.324761 6.646674 5.139060 7.267150 4.286216 2.853844 4.920541 2.460262 3.782095 7.184203 7.328256 2.454184 1.396547 1.432686 0.000000 2.406740 3.302057 1.104302 2.158411 2.187052 3.442322 4.625876 2.608029 4.855668 4.001880 2.131539 2.803663 5.920272 6.267945 7.087370 7.237233 0.000000 4.089493 2.763652 2.180392 2.809704 1.105500 2.921668 4.205867 4.059681 5.136037 5.047332 2.763453 2.189246 4.967402 6.455608 6.293960 6.942151 3.089997 0.000000 3.617921 3.081720 2.182329 3.515335 1.107747 4.183544 5.551759 4.528571 6.248545 5.787614 2.694893 2.180847 6.515146 7.649682 7.835261 8.336934 2.531129 1.773952 0.000000 4.082676 2.636787 2.767698 2.166959 3.119183 1.097125 2.185117 3.444066 3.476340 3.932057 2.867341 4.038945 2.733666 4.668434 4.124063 4.922988 3.817073 2.520927 3.961291 0.000000 4.038770 4.966421 2.752200 2.187937 3.812392 3.432210 3.939706 1.096344 3.454005 2.163938 3.887948 3.719844 5.374874 4.672156 6.192345 5.898551 2.329949 4.500358 4.554932 4.342062 0.000000 5.994447 6.544341 4.733857 3.456970 5.677837 3.931598 3.471043 2.165752 2.186051 1.096585 5.722052 5.421540 4.665688 2.741906 4.924671 4.131766 4.680892 6.027345 6.630975 5.028625 2.496337 0.000000 4.892838 5.020893 2.849860 3.507838 2.199923 4.517777 5.519529 3.748596 5.674347 4.871216 4.220633 1.106556 6.712632 6.957479 7.791546 7.899601 2.624268 3.114616 2.544552 4.852147 3.465050 5.413305 0.000000 5.258688 4.838233 2.849212 2.792304 2.198727 3.373590 4.149973 3.154626 4.403837 3.948239 4.270459 1.104505 5.211307 5.601586 6.225373 6.394428 3.168999 2.558230 3.107916 3.763661 3.384340 4.639202 1.787218 0.000000 5.727712 5.101170 3.537793 4.113859 2.189970 4.645231 5.636269 4.734943 6.106110 5.685019 4.706485 1.104921 6.546359 7.322401 7.662486 8.009190 3.816128 2.528492 2.518927 4.676204 4.804971 6.385498 1.785636 1.786924 0.000000 6.323790 4.872132 5.169983 4.128879 5.464139 2.733614 2.186590 4.914443 3.474280 4.661643 5.262153 6.056961 1.096553 3.937491 2.168518 3.452154 6.140720 4.734861 6.367271 2.500606 5.992812 5.619334 6.933242 5.462489 6.558131 0.000000 7.709688 7.731561 6.451988 4.940314 7.247575 4.669498 3.476977 4.131379 2.186973 2.741939 7.237149 7.065202 3.937704 1.096766 3.451453 2.168504 6.724149 7.248449 8.307545 5.624071 4.837393 2.514659 7.348196 6.108441 7.878830 5.034253 0.000000 8.385248 7.250356 7.229288 5.906937 7.633019 4.669320 3.455946 6.191359 3.945518 5.378426 7.483497 7.934732 2.165272 3.438551 1.095553 2.190585 8.056685 7.012602 8.630137 4.830075 7.270502 6.002608 8.723845 7.114263 8.450768 2.502083 4.348219 0.000000 8.946461 8.400528 7.727364 6.210962 8.341934 5.381812 3.949379 5.899977 3.455028 4.673778 8.266745 8.340926 3.439585 2.165987 2.191023 1.095623 8.286848 8.013598 9.418166 6.000263 6.828549 4.841315 8.892317 7.372197 8.996519 4.348845 2.502825 2.512280 0.000000 0.996611 2.391159 3.287273 4.101151 4.377366 4.639625 5.803333 4.916054 6.415769 6.002733 1.968599 5.713817 6.695711 7.712414 7.915262 8.369665 3.390500 4.680736 4.268970 4.489338 4.967980 6.776287 5.813755 6.131207 6.520018 6.592635 8.331828 8.682815 9.400391 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:12,5,16,15,14,13,10,8,6,9,7,4,3,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:30OO1CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s4;s7;s8s9;s1s2s3;s5;s7;s9;s13;s14s15;s3;s5;s5;s6;s8;s10;s12;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9507859 0.3025036 0.2848855 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= 7750 NPrTT= 39718 LenC2= 7111 LenP2D= 23853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.152886274863 -691.154305845621 -0.001419570758 -691.333564238118 -0.179258392498 -690.726083815120 0.607480422998 -691.405654885487 -0.679571070367 -691.458019632001 -0.052364746514 -691.459179405644 -0.001159773642 -691.459244462960 -0.000065057317 -691.459255369826 -0.000010906866 -691.459257045257 -0.000001675431 -691.459407285064 -0.000150239807 -691.459407421370 -0.000000136306 -691.459407401832 0.000000019538 -691.459407507569 -0.000000105737 -691.459407520964 -0.000000013395 -691.459407521409 -0.000000000445 -691.459407521516 -0.000000000107 -691.459407521538 -0.000000000023 -691.459407522 18 6.879650490993e+02 -3.650633311984e+03 1.251137442363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 2818572288 MDV= 2660620442 LenX= 2660620442 LenY= 2660584657 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 5.21D+02 1.44D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.11D+02 1.85D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 4.54D-01 6.12D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.29D-04 1.06D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 4.28D-08 3.03D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 3.54D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.20D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.027 10.019 135.696 -6.788 -27.969 118.272 418.842 29.001 270.890 -23.227 -107.395 230.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.800S 2017-04-30T05:47:59.000+02:00 -18.81352 -18.76918 -10.03887 -9.92853 -9.92294 -9.91845 -9.91820 -9.90996 -9.90948 -9.90894 -9.90858 -9.90813 -9.90711 -9.90512 -9.90329 -9.88510 -1.01865 -0.93838 -0.79850 -0.76293 -0.72865 -0.70128 -0.67487 -0.65816 -0.64259 -0.57417 -0.56870 -0.55375 -0.54047 -0.51334 -0.46729 -0.45982 -0.45314 -0.43278 -0.41538 -0.40858 -0.40002 -0.39671 -0.38525 -0.37520 -0.37006 -0.36171 -0.34837 -0.34425 -0.34236 -0.32997 -0.31635 -0.30795 -0.30121 -0.29215 -0.28945 -0.28673 -0.27809 -0.25696 -0.23645 -0.22082 -0.19574 -0.07379 -0.05814 -0.03767 -0.01287 0.03625 0.04656 0.09019 0.10062 0.10381 0.10712 0.11329 0.11916 0.12170 0.12848 0.13281 0.13764 0.14479 0.16101 0.16599 0.17392 0.17788 0.18854 0.19306 0.19501 0.21849 0.21874 0.23170 0.23320 0.24106 0.24715 0.25302 0.25876 0.26954 0.27748 0.27841 0.29783 0.30053 0.30794 0.31566 0.32907 0.33813 0.34168 0.35185 0.35546 0.35681 0.36048 0.37156 0.37611 0.38500 0.38899 0.39489 0.39817 0.40349 0.41419 0.42450 0.43344 0.43983 0.44891 0.46029 0.46906 0.47492 0.48619 0.49485 0.50657 0.52521 0.54178 0.55425 0.56539 0.57397 0.58912 0.60625 0.60982 0.63329 0.64819 0.65797 0.68180 0.69728 0.72132 0.73604 0.75569 0.76606 0.79570 0.81087 0.82310 0.84686 0.87434 0.89115 0.90710 0.93169 0.94594 0.96031 0.96562 0.98621 1.00028 1.00630 1.03857 1.05623 1.06260 1.09290 1.10652 1.13037 1.14286 1.14595 1.16865 1.17746 1.21998 1.22859 1.28822 1.30241 1.34705 1.41734 1.44550 1.48267 1.61147 1.71457 22.27379 22.43684 22.48024 22.54808 22.56792 22.57457 22.60216 22.64949 22.67293 22.68022 22.69502 22.75555 22.76575 22.79751 41.44988 41.54125 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 30 O O C 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 H -0.409210 -0.236666 -0.314377 0.513602 -0.385784 -0.575728 0.372955 -0.464725 0.374429 -0.421642 0.152023 -0.691059 -0.426345 -0.406999 -0.243234 -0.242200 0.243379 0.231082 0.211069 0.269975 0.235626 0.236185 0.205360 0.237246 0.221020 0.243540 0.237901 0.228538 0.227890 0.376149 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 C C C C C C C C C C C C C C -0.033061 -0.236666 -0.070998 0.513602 0.056367 -0.305753 0.372955 -0.229099 0.374429 -0.185457 0.152023 -0.027432 -0.182805 -0.169098 -0.014697 -0.014310 0.00000 -5.84080265e-02 4.60082797e-01 -2.49683989e-01 2.25027263e+02 1.00191332e+01 1.35696046e+02 -6.78836018e+00 -2.79685082e+01 1.18272294e+02 -3.2881 -0.0010 -0.0010 -0.0007 4.9093 19.1292 33.7751 39.2333 57.9529 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 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|A|A|A 33.5979 39.2084 57.9313 91.6227 119.9388 151.8592 160.2215 183.8619 222.5676 279.0994 306.4700 342.0655 377.1883 401.3573 416.1101 480.1215 492.7292 512.2214 544.7793 600.6780 606.3230 630.4145 663.7675 679.0510 734.4113 758.5279 760.5249 788.2988 803.0554 831.5927 869.6515 873.5921 896.8853 918.3475 940.5431 950.8779 961.6214 976.7637 992.2345 1022.1750 1038.5967 1054.6404 1087.1405 1114.2810 1127.3243 1156.1143 1171.7933 1176.3162 1225.9619 1234.5921 1240.2565 1258.0471 1276.9531 1309.8518 1317.9702 1350.2683 1372.3054 1392.5598 1408.1624 1426.2582 1435.0968 1462.9134 1469.1568 1475.9051 1483.3139 1515.1236 1580.8541 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