Gaussian 09 GINC-KIMIK2034 CBGUSER 000210102 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26407.inp" -scrdir="/scratch/" chk=000210102.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 000210102 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 14 14 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 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 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 2 2 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 R32 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 3 5 7 10 15 4 17 18 6 19 20 6 8 9 10 21 22 11 23 12 24 13 12 25 26 14 27 16 28 16 29 30 1.514 1.438 1.4919 1.3626 1.3588 1.5511 1.1091 1.1065 1.5015 1.105 1.1041 1.4267 1.3916 1.3822 1.5136 1.1162 1.117 1.4062 1.085 1.4091 1.087 1.4085 1.3935 1.0893 1.0873 1.3953 1.0901 1.3992 1.0899 1.4036 1.096 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 3 3 5 10 1 1 1 4 4 17 3 3 3 6 6 19 1 1 6 4 4 5 1 1 1 10 10 21 5 5 11 6 6 12 2 2 7 8 8 12 9 9 11 10 10 14 13 13 16 2 2 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 15 4 17 18 17 18 18 6 19 20 19 20 20 6 8 8 5 9 9 10 21 22 21 22 22 11 23 23 12 24 24 7 13 13 12 25 25 11 26 26 14 27 27 16 28 28 16 29 29 15 30 30 106.9817 114.1186 115.7322 118.1241 107.1456 106.5223 112.4656 111.4535 111.6035 107.5795 104.1511 111.2073 111.8803 111.3944 111.6494 106.6632 111.3499 127.4942 120.9648 109.9475 129.5982 120.4536 109.3863 109.0218 112.8153 108.6776 110.5389 106.275 117.9168 121.5442 120.5326 118.67 121.1129 120.2167 115.7368 122.3797 121.8707 121.2741 118.9337 119.7922 120.7188 119.2685 120.0128 118.68 119.7936 121.5211 119.509 120.2304 120.2606 122.7558 115.8342 121.41 118.55 120.879 120.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 5 5 5 7 7 7 3 3 7 7 3 3 3 5 5 5 15 15 10 10 1 1 1 17 17 17 18 18 18 3 3 19 19 20 20 1 1 8 8 1 1 6 6 4 4 5 5 1 1 21 21 22 22 5 5 23 23 6 6 24 24 2 2 7 7 8 8 25 25 10 10 27 27 13 13 28 28 2 2 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 10 10 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 4 17 18 4 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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= 7057 LenP2D= 23706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00152 0.00263 0.00580 0.01391 0.01490 0.01568 0.01760 0.02016 0.02042 0.02066 0.02074 0.02083 0.02097 0.02104 0.02118 0.02131 0.02188 0.02199 0.02270 0.03221 0.04018 0.04155 0.04905 0.05600 0.06042 0.06468 0.08002 0.08084 0.08182 0.10059 0.10674 0.13472 0.15691 0.15990 0.15996 0.16001 0.16001 0.16012 0.16038 0.16148 0.19961 0.21792 0.21943 0.22009 0.22368 0.22528 0.22945 0.23701 0.23891 0.24576 0.25739 0.26602 0.29709 0.31255 0.31943 0.32047 0.32244 0.32803 0.32920 0.33114 0.33268 0.34131 0.34820 0.34844 0.34915 0.35126 0.35201 0.35231 0.35304 0.35750 0.37752 0.38681 0.41218 0.41475 0.43602 0.44236 0.45078 0.45789 0.46012 0.46563 0.49541 0.51989 0.53572 RFO step: Lambda=-1.12339810D-08. 1 2 0.00052507 0.00000013 0.00000027 0.00000026 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 R32 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 A53 A54 A55 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 D77 D78 D79 D80 D81 2.81770 2.66716 2.75780 2.58807 2.57866 2.94388 2.08687 2.10498 2.88411 2.09339 2.08521 2.69603 2.67169 2.64751 2.88928 2.08995 2.10120 2.67963 2.06980 2.68818 2.07232 2.67619 2.67181 2.07182 2.06940 2.66883 2.06814 2.67259 2.07027 2.67170 2.07196 2.06849 1.90375 2.07432 2.17064 2.05738 1.81760 1.93677 1.91528 1.97268 1.93790 1.88341 1.79588 1.92955 1.95567 1.92506 1.98161 1.87632 1.92283 2.25359 2.10648 1.89661 2.28230 2.10320 1.98725 1.90604 1.95002 1.88827 1.87521 1.85120 2.06319 2.12520 2.09479 2.08388 2.10171 2.09759 2.01519 2.13836 2.12924 2.11901 2.07688 2.08730 2.09056 2.09685 2.09577 2.07554 2.07765 2.12999 2.07737 2.10182 2.10399 2.15364 2.02106 2.10847 2.06407 2.11933 2.09978 -0.37814 -2.50581 1.69745 -3.00916 1.14636 -0.93357 0.22752 -2.93957 2.82395 -0.34314 -1.38120 2.78952 0.74712 2.35420 0.24173 -1.80067 3.10767 -0.00425 0.00582 -3.13949 0.37204 -1.68345 2.50708 2.47577 0.42029 -1.67237 -1.68805 2.53965 0.44699 -0.25392 2.93852 1.80472 -1.28602 -2.37140 0.82105 0.02826 3.12516 -3.09033 0.00657 -3.12263 0.01825 -0.00887 3.13201 3.08780 -0.05635 0.00213 3.14116 2.75174 -0.41935 -1.40909 1.70300 0.58260 -2.58850 0.00270 -3.13622 -3.13819 0.00607 -0.00823 3.13365 3.13592 -0.00539 0.00076 3.14084 -3.10925 0.03084 0.00585 -3.13603 -3.13843 0.00288 0.00137 3.14044 -3.13867 0.00041 0.00004 -3.14031 -3.13904 0.00380 -0.00377 3.13659 -3.14146 -0.00110 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00009 -0.00007 0.00011 -0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00016 0.00005 -0.00004 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00004 0.00000 -0.00005 0.00006 0.00000 -0.00001 -0.00001 0.00005 -0.00007 0.00002 -0.00003 0.00006 -0.00003 -0.00006 0.00001 -0.00015 0.00008 0.00002 0.00011 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00007 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00021 0.00022 0.00020 -0.00004 -0.00007 -0.00035 -0.00038 -0.00048 -0.00054 -0.00060 -0.00019 -0.00025 -0.00031 -0.00002 0.00000 0.00001 -0.00013 0.00004 0.00006 0.00007 0.00005 0.00007 0.00007 0.00011 0.00013 0.00013 -0.00007 -0.00009 -0.00013 -0.00015 -0.00014 -0.00016 0.00007 0.00009 0.00009 0.00011 -0.00008 -0.00022 -0.00011 -0.00024 0.00000 0.00004 -0.00003 0.00002 -0.00009 -0.00011 -0.00006 -0.00008 0.00012 0.00010 0.00002 0.00002 0.00016 0.00016 -0.00006 -0.00004 -0.00010 -0.00008 0.00000 0.00012 0.00003 0.00014 0.00006 0.00004 0.00006 0.00004 -0.00002 -0.00001 -0.00014 -0.00013 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00012 0.00013 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 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0.00010 0.00010 0.00008 0.00021 0.00021 0.00019 -0.00011 -0.00011 -0.00031 -0.00031 -0.00053 -0.00061 -0.00065 -0.00035 -0.00043 -0.00047 -0.00006 0.00007 -0.00011 -0.00005 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00007 -0.00005 -0.00008 0.00007 0.00009 0.00007 0.00010 -0.00013 -0.00024 -0.00013 -0.00024 0.00003 0.00006 0.00001 0.00003 -0.00013 -0.00025 -0.00010 -0.00023 0.00009 -0.00003 0.00006 0.00004 0.00017 0.00015 -0.00007 -0.00005 -0.00010 -0.00008 -0.00001 0.00003 0.00012 0.00017 0.00004 0.00002 0.00006 0.00004 -0.00001 -0.00006 -0.00005 -0.00011 -0.00003 -0.00004 0.00003 0.00002 0.00009 0.00010 0.00003 0.00004 2.81780 2.66708 2.75792 2.58801 2.57872 2.94389 2.08686 2.10498 2.88413 2.09338 2.08522 2.69601 2.67173 2.64752 2.88929 2.08994 2.10118 2.67958 2.06980 2.68813 2.07232 2.67624 2.67184 2.07181 2.06939 2.66878 2.06813 2.67262 2.07027 2.67165 2.07196 2.06849 1.90373 2.07418 2.17072 2.05734 1.81761 1.93677 1.91521 1.97267 1.93791 1.88347 1.79589 1.92952 1.95571 1.92508 1.98158 1.87632 1.92291 2.25351 2.10650 1.89659 2.28235 2.10318 1.98720 1.90603 1.94986 1.88836 1.87524 1.85132 2.06319 2.12519 2.09480 2.08389 2.10172 2.09757 2.01524 2.13839 2.12916 2.11900 2.07688 2.08731 2.09057 2.09681 2.09581 2.07555 2.07756 2.13008 2.07734 2.10186 2.10399 2.15365 2.02105 2.10847 2.06410 2.11934 2.09974 -0.37804 -2.50571 1.69753 -3.00895 1.14657 -0.93338 0.22741 -2.93968 2.82365 -0.34345 -1.38173 2.78891 0.74647 2.35385 0.24130 -1.80114 3.10761 -0.00419 0.00572 -3.13954 0.37199 -1.68350 2.50702 2.47573 0.42023 -1.67243 -1.68802 2.53967 0.44700 -0.25394 2.93848 1.80468 -1.28609 -2.37145 0.82097 0.02833 3.12525 -3.09025 0.00667 -3.12275 0.01801 -0.00900 3.13177 3.08783 -0.05629 0.00213 3.14119 2.75162 -0.41960 -1.40920 1.70277 0.58269 -2.58853 0.00276 -3.13618 -3.13803 0.00622 -0.00830 3.13360 3.13582 -0.00547 0.00074 3.14088 -3.10913 0.03101 0.00590 -3.13600 -3.13837 0.00292 0.00136 3.14038 -3.13873 0.00029 0.00001 -3.14035 -3.13901 0.00382 -0.00368 3.13669 -3.14143 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002705 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455732e-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 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 3 5 7 10 15 4 17 18 6 19 20 6 8 9 10 21 22 11 23 12 24 13 12 25 26 14 27 16 28 16 29 30 1.4911 1.4114 1.4594 1.3695 1.3646 1.5578 1.1043 1.1139 1.5262 1.1078 1.1034 1.4267 1.4138 1.401 1.5289 1.106 1.1119 1.418 1.0953 1.4225 1.0966 1.4162 1.4139 1.0964 1.0951 1.4123 1.0944 1.4143 1.0955 1.4138 1.0964 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 3 3 5 10 1 1 1 4 4 17 3 3 3 6 6 19 1 1 6 4 4 5 1 1 1 10 10 21 5 5 11 6 6 12 2 2 7 8 8 12 9 9 11 10 10 14 13 13 16 2 2 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 15 4 17 18 17 18 18 6 19 20 19 20 20 6 8 8 5 9 9 10 21 22 21 22 22 11 23 23 12 24 24 7 13 13 12 25 25 11 26 26 14 27 27 16 28 28 16 29 29 15 30 30 109.0768 118.8496 124.3684 117.879 104.1409 110.9685 109.7375 113.0261 111.0334 107.9117 102.8966 110.5551 112.0515 110.2979 113.538 107.5054 110.1703 129.1213 120.6927 108.6678 130.7662 120.5044 113.861 109.208 111.7281 108.1901 107.4417 106.0658 118.2122 121.7652 120.0225 119.3975 120.4194 120.183 115.4621 122.519 121.9962 121.4101 118.9964 119.5933 119.7802 120.1408 120.079 118.9196 119.0408 122.0396 119.0247 120.4256 120.5495 123.3946 115.7984 120.8066 118.2624 121.4289 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 5 5 5 7 7 7 3 3 7 7 3 3 3 5 5 5 15 15 10 10 1 1 1 17 17 17 18 18 18 3 3 19 19 20 20 1 1 8 8 1 1 6 6 4 4 5 5 1 1 21 21 22 22 5 5 23 23 6 6 24 24 2 2 7 7 8 8 25 25 10 10 27 27 13 13 28 28 2 2 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 10 10 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 4 17 18 4 17 18 6 8 6 8 10 21 22 10 21 22 7 13 16 29 6 19 20 6 19 20 6 19 20 5 9 5 9 5 9 4 9 4 9 11 23 11 23 12 24 12 24 2 13 2 13 2 13 12 25 12 25 11 26 11 26 14 27 14 27 9 26 9 26 16 28 16 28 15 30 15 30 14 30 14 -21.6658 -143.5721 97.2567 -172.4121 65.6815 -53.4897 13.0358 -168.4252 161.8006 -19.6604 -79.1368 159.8276 42.8071 134.8856 13.85 -103.1705 178.0563 -0.2437 0.3337 -179.8798 21.3164 -96.4543 143.6451 141.8513 24.0806 -95.82 -96.7183 145.511 25.6104 -14.5488 168.3647 103.4031 -73.6835 -135.871 47.0425 1.6192 179.0584 -177.0627 0.3765 -178.9135 1.0456 -0.5083 179.4508 176.9179 -3.2285 0.1218 179.9753 157.6632 -24.027 -80.735 97.5748 33.3803 -148.3099 0.1546 -179.6923 -179.8052 0.3478 -0.4714 179.545 179.6747 -0.3088 0.0433 179.957 -178.1469 1.7668 0.3353 -179.6811 -179.8186 0.165 0.0783 179.9342 -179.8326 0.0232 0.0021 -179.9266 -179.8536 0.2177 -0.2162 179.7132 -179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547217 0.000000 1.514017 3.815580 0.000000 2.466332 5.281957 1.551105 0.000000 1.438020 4.820606 2.373166 2.398258 0.000000 2.365834 5.703736 2.408166 1.501514 1.426690 0.000000 1.491868 2.436902 2.522669 3.685283 2.481215 3.590661 0.000000 2.537824 5.548101 3.734933 3.719291 1.391596 2.452545 3.116481 0.000000 3.663198 7.019332 3.771853 2.609773 2.438245 1.382239 4.806370 2.843278 0.000000 2.452671 1.362552 3.065546 4.535581 3.762555 4.774862 1.513565 4.450279 6.080943 0.000000 3.771368 6.902396 4.722238 4.268848 2.397132 2.784085 4.465960 1.406186 2.435831 5.837448 0.000000 4.204915 7.534153 4.741517 3.849674 2.781387 2.401024 5.152257 2.440000 1.409071 6.522590 1.393476 0.000000 2.961240 2.428154 3.596822 5.049113 4.257715 5.278844 2.554602 4.867731 6.559073 1.408498 6.242808 6.964275 0.000000 4.291110 2.808793 4.680537 6.180259 5.629983 6.577666 3.817782 6.259733 7.883403 2.411893 7.632396 8.341241 1.395340 0.000000 4.670018 1.358768 4.812225 6.334917 6.022751 6.882175 3.693007 6.757353 8.229205 2.334144 8.136536 8.779745 2.757370 2.409356 0.000000 5.010836 2.424873 5.213420 6.762705 6.403284 7.299057 4.272635 7.101398 8.649679 2.760555 8.496472 9.177002 2.414142 1.399210 1.403573 0.000000 2.115997 3.986524 1.109103 2.212339 3.126341 3.170837 3.114132 4.424003 4.477956 3.193965 5.432631 5.459242 3.322409 4.219264 4.724470 4.857633 0.000000 2.190184 3.306848 1.106496 2.212254 3.125747 3.178746 2.581380 4.425203 4.495411 2.957435 5.442855 5.475636 3.788885 4.721142 4.308748 4.951286 1.787667 0.000000 3.202231 6.010524 2.206105 1.104974 3.160994 2.164710 4.546621 4.411822 2.969414 5.213253 4.837834 4.269528 5.490153 6.524268 6.932983 7.195051 2.356521 2.953528 0.000000 3.255170 5.598172 2.213944 1.104142 3.156927 2.167244 4.208627 4.407319 2.981445 5.082464 4.839325 4.277179 5.791061 6.867630 6.671845 7.270642 2.963394 2.369984 1.771943 0.000000 2.134696 3.084864 3.468596 4.442979 2.659721 3.993882 1.116160 2.754026 5.024107 2.149120 4.113169 5.059972 2.919974 4.190361 4.260615 4.744677 4.039616 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0.000000 3.313167 6.557063 2.221529 1.103443 3.269042 2.211782 4.598000 4.549106 2.998406 5.485630 4.960938 4.351428 5.600588 6.807766 7.564798 7.720889 2.840646 2.415610 1.783288 0.000000 2.101164 2.877641 3.438347 4.464250 2.636206 4.007182 1.105956 2.708050 5.051458 2.148608 4.101383 5.089569 3.125297 4.344686 4.110256 4.750749 3.913637 3.671988 5.049566 5.297656 0.000000 2.137177 2.543828 2.739278 4.119499 3.176381 4.182564 1.111907 3.829317 5.421641 2.143155 5.155622 5.829366 3.400235 4.544135 3.886069 4.744904 3.115665 2.522376 4.840454 4.710364 1.772034 0.000000 2.885654 4.976331 4.280406 4.595130 2.197472 3.471027 2.968400 1.095289 3.954687 4.034671 2.182784 3.456804 4.493497 5.759584 6.088357 6.469334 5.024273 4.693317 5.133777 5.441863 2.185217 3.672336 0.000000 4.499864 8.200318 4.342192 2.960880 3.451787 2.172829 5.866671 3.956126 1.096622 6.958941 3.448541 2.189689 6.942528 8.242908 9.274507 9.344924 5.163912 4.765478 3.237357 2.975459 6.069434 6.276972 5.051288 0.000000 4.705274 7.444287 5.768091 5.412077 3.422567 3.908824 5.267347 2.172544 3.445664 6.412727 1.096359 2.175318 6.667764 7.940906 8.549838 8.818034 6.665385 6.179133 5.889845 6.047988 4.631429 5.869739 2.497509 4.352783 0.000000 5.314112 8.761686 5.810702 4.833759 3.918505 3.431412 6.375084 3.457652 2.187958 7.571209 2.179492 1.095078 7.657096 8.979908 9.884746 10.033567 6.738989 6.224647 5.200277 5.146105 6.124104 6.892725 4.353981 2.523736 2.504142 0.000000 2.573416 3.414841 3.218181 3.960025 3.423690 4.162849 2.778647 4.144051 5.325513 2.169798 5.312043 5.821844 1.094411 2.198225 3.862128 3.444104 2.883328 4.146395 3.762305 4.997739 3.288087 3.739914 4.160328 6.081870 6.065800 6.842106 0.000000 4.986887 3.932079 5.402849 6.259530 5.959454 6.674842 4.753480 6.569721 7.824452 3.435646 7.741219 8.309697 2.182163 1.095542 3.429747 2.185281 4.698761 6.199077 5.877554 7.205657 5.221192 5.515599 6.379780 8.513703 8.383102 9.294863 2.547733 0.000000 5.753457 2.089613 6.248659 7.720674 6.993573 8.072951 4.541663 7.454303 9.382647 3.315289 8.867150 9.740427 3.864749 3.432317 1.096433 2.188332 5.783498 6.348442 7.945883 8.448995 4.867108 4.521672 6.904147 10.239223 9.394428 10.814898 4.957192 4.354664 0.000000 6.199036 3.424565 6.623906 7.853433 7.386239 8.309711 5.403384 7.925839 9.580027 3.877179 9.259378 10.013753 3.440134 2.193800 2.181502 1.094597 5.912345 7.087774 7.723264 8.699061 5.817688 5.805358 7.499662 10.355036 9.829771 11.059451 4.372480 2.541908 2.527734 0.000000 1.3870279 0.2635860 0.2483816 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= 184 184 184 184 185 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 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= 7059 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.91D-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= 184 184 184 184 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -650.274558713969 -650.349999027106 -0.075440313137 -650.460742185585 -0.110743158479 -650.290836596830 0.169905588754 -650.469550833497 -0.178714236667 -650.488326954762 -0.018776121265 -650.488478353395 -0.000151398633 -650.488482919314 -0.000004565919 -650.488651770692 -0.000168851378 -650.488650668576 0.000001102116 -650.488652322151 -0.000001653575 -650.488652338113 -0.000000015962 -650.488652354868 -0.000000016755 -650.488652356216 -0.000000001348 -650.488652356262 -0.000000000046 -650.488652356264 -0.000000000002 -650.488652356 16 6.475802661326e+02 -3.505515649677e+03 1.210422712785e+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. -5.42753602e-01 -1.60648239e-01 -5.67847030e-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 7 7 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 0.012678119 -0.001251831 0.021075658 0.000988438 -0.002341800 0.006455191 -0.009223303 0.001124329 -0.011822748 -0.000929666 -0.008532139 -0.003721006 -0.009977445 -0.017091944 -0.010496413 -0.013339120 0.007027639 0.001913928 0.003142451 0.006883904 -0.006083721 0.000495669 0.007260107 0.001766862 0.008208661 -0.000236393 0.000271745 0.001298801 -0.000346258 0.010406588 -0.001071191 0.011778932 0.003546837 0.013647597 -0.004219341 -0.001515838 0.008644168 0.001952758 -0.002311664 -0.003114744 0.003534774 -0.010652360 -0.002947031 -0.001991412 0.004422984 -0.008554666 -0.002836756 0.003253395 0.000559792 -0.003495123 0.003264452 -0.000509167 0.003935265 0.002135050 -0.000332383 -0.000592018 -0.000448496 0.000039855 -0.001169192 0.000768530 0.000569804 -0.005502521 -0.002684028 -0.003151269 -0.000943201 -0.004684276 -0.003642692 0.005846954 0.000709571 0.003454653 -0.005130045 -0.000785928 0.002276227 0.004058518 0.000701466 0.005621770 0.001472520 -0.000072470 0.002759888 0.000597519 -0.001063262 -0.001321282 0.001284360 -0.003426005 -0.000537344 -0.000150862 -0.000277249 -0.005734587 -0.000926742 -0.000646792 0.021075658 0.005821099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.498812435986 -650.498856315031 -0.000043879046 -650.498856213725 0.000000101307 -650.498856482347 -0.000000268622 -650.498856528311 -0.000000045964 -650.498856533236 -0.000000004925 -650.498856533381 -0.000000000144 -650.498856533411 -0.000000000030 -650.498856533418 -0.000000000007 -650.498856533 9 6.471497246290e+02 -3.495079521571e+03 1.205359586624e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013972 -14.000050 -9.947881 -9.939956 -9.935584 -9.932992 -9.932384 -9.928149 -9.919740 -9.915791 -9.906130 -9.899779 -9.895757 -9.895643 -9.893249 -9.887539 -0.878055 -0.864895 -0.761205 -0.733539 -0.724379 -0.698243 -0.664529 -0.650174 -0.623257 -0.574550 -0.560934 -0.557464 -0.524425 -0.511958 -0.469659 -0.460022 -0.436351 -0.433072 -0.424176 -0.413458 -0.409847 -0.391596 -0.384104 -0.370420 -0.367749 -0.355314 -0.350794 -0.339240 -0.329462 -0.326590 -0.324210 -0.311498 -0.303362 -0.288155 -0.260849 -0.248074 -0.236525 -0.211340 -0.206014 -0.156562 -0.064572 -0.051331 -0.027074 -0.010786 0.071555 0.084164 0.086442 0.091342 0.098203 0.105268 0.111976 0.123305 0.126617 0.127897 0.138945 0.145296 0.152583 0.153399 0.159488 0.163110 0.165575 0.184318 0.188099 0.198085 0.214104 0.217145 0.220438 0.226405 0.233472 0.244115 0.244837 0.260301 0.262867 0.274828 0.283853 0.291420 0.298828 0.302531 0.315762 0.325629 0.328232 0.334610 0.336807 0.340165 0.350600 0.357724 0.366109 0.371045 0.375371 0.379925 0.384831 0.388433 0.400512 0.408445 0.409337 0.417673 0.424911 0.429031 0.438949 0.440019 0.449194 0.463406 0.468426 0.483515 0.484710 0.506745 0.523912 0.535506 0.544936 0.564758 0.581058 0.584296 0.603682 0.624670 0.633701 0.642355 0.651909 0.658636 0.672402 0.689006 0.720698 0.733101 0.759672 0.792808 0.809378 0.846816 0.887007 0.897578 0.902610 0.923658 0.934438 0.955525 0.963416 0.963491 0.981883 0.995939 1.013369 1.021832 1.080474 1.083769 1.087641 1.107805 1.142904 1.157339 1.176230 1.179427 1.213610 1.230751 1.275405 1.319620 1.353384 1.408562 1.428620 1.467175 1.487456 1.570596 22.305287 22.347894 22.483884 22.532234 22.549425 22.560393 22.597032 22.621457 22.643734 22.661940 22.681314 22.705678 22.728330 22.797827 31.537543 31.569913 22.046732 22.045997 15.955659 15.955766 15.956524 15.954449 15.958595 15.956014 15.955479 15.954232 15.956878 15.953915 15.956511 15.955379 15.955203 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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 1.15916 0.83108 0.81087 0.75030 0.97814 0.94320 1.15693 0.14010 0.09830 0.34547 1.15976 0.83031 0.88781 0.75398 0.93228 0.82928 1.16078 -0.11509 0.28148 0.30665 1.17436 0.81421 0.73412 0.63805 0.91884 0.77189 0.93033 0.13210 0.07220 0.20655 1.17425 0.81419 0.72221 0.66334 0.85913 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-6.3214 3.9241 9.4240 -4321.2952 -721.8679 -493.9452 23.9621 67.8037 82.1211 -37.2932 137.2762 -60.2864 -941.6692 -919.2102 -209.4910 -5.8276 30.3811 4.1264 0 -650.4988565 5.154E-9 1.381E-5 3.0052406,0.7277735,-3.7330141,-1.8009349,3.7367003,1.4575256 C01 [X(C14H14N2)] -0.5326232 -0.3942459 -0.6896444 @ 0.000039636 0.000040200 -0.000007703 0.000033735 -0.000003473 0.000003433 -0.000009574 -0.000024291 -0.000010717 -0.000006961 -0.000002373 -0.000008639 -0.000010528 -0.000044612 -0.000016603 0.000001722 0.000011761 0.000001650 -0.000025439 0.000019454 0.000029991 0.000018938 0.000017202 0.000006485 0.000007293 0.000023102 0.000004364 -0.000021671 -0.000013992 0.000023338 -0.000025927 0.000005222 0.000008654 0.000000546 -0.000017722 -0.000008201 -0.000018523 0.000007988 -0.000021493 0.000017207 -0.000004115 -0.000002412 -0.000019313 -0.000001681 -0.000024884 0.000001696 -0.000003064 0.000024551 0.000005998 0.000002699 -0.000003374 0.000005018 0.000002485 -0.000000864 -0.000002072 0.000003500 -0.000000339 0.000007226 0.000000274 -0.000006231 0.000003311 -0.000005001 -0.000003230 0.000005129 -0.000014298 -0.000007391 -0.000003092 0.000000806 -0.000001940 0.000000874 0.000005874 -0.000006655 -0.000002881 0.000000192 0.000003754 -0.000002508 -0.000000098 -0.000000467 0.000002773 -0.000001036 0.000009134 -0.000002676 0.000003773 0.000005334 0.000000726 -0.000007684 0.000003492 -0.000000659 -0.000001093 0.000006962 196.16319999999996 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000210102 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29840.inp" -scrdir="/scratch/" chk=000210102-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 000210102 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 14 14 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 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 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 2 2 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| 0.000262 0.000062 0.029833 0.007085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.0713683039 188 440 188 56 56 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 0 196.16319999999996 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700919 0.000000 1.491061 4.338960 0.000000 2.405222 5.793080 1.557836 0.000000 1.411402 4.924003 2.364521 2.399708 0.000000 2.327253 6.028025 2.411941 1.526204 1.426679 0.000000 1.459366 2.452294 2.540258 3.791942 2.539157 3.707677 0.000000 2.551270 5.432640 3.742426 3.746027 1.413798 2.468474 3.153663 0.000000 3.646677 7.323893 3.790146 2.661671 2.455075 1.401000 4.948731 2.859507 0.000000 2.504514 1.369545 3.285936 4.617980 3.724895 4.798919 1.528939 4.337518 6.088954 0.000000 3.787487 6.850486 4.740422 4.317670 2.430020 2.812478 4.550083 1.417997 2.453659 5.737775 0.000000 4.220098 7.682236 4.772539 3.913742 2.823476 2.437810 5.292300 2.469699 1.422522 6.488125 1.413861 0.000000 2.920716 2.442644 3.570264 4.631880 4.008568 4.903293 2.576392 4.673390 6.144453 1.416180 5.967183 6.605486 0.000000 4.319954 2.836538 4.817470 5.875839 5.411699 6.259260 3.857123 6.022677 7.485250 2.436078 7.295522 7.948437 1.412283 0.000000 4.823579 1.364567 5.359262 6.777706 6.063996 7.120161 3.713570 6.573029 8.426362 2.342105 7.979326 8.809097 2.768965 2.427465 0.000000 5.122332 2.446344 5.605083 6.861646 6.318026 7.269849 4.310482 6.873544 8.548461 2.783310 8.223465 8.977559 2.435754 1.414275 1.413805 0.000000 2.149721 4.078814 1.104326 2.234329 3.250702 3.324943 2.884767 4.593547 4.688066 3.093688 5.653529 5.705314 3.132044 4.178953 4.880463 4.965748 0.000000 2.141463 4.482645 1.113907 2.216590 2.941757 2.989675 2.783981 4.210060 4.263539 3.691313 5.184632 5.218353 4.295175 5.497677 5.593977 6.069858 1.793591 0.000000 2.973994 6.128121 2.205868 1.107776 3.026678 2.174734 4.354645 4.302639 3.093268 4.889069 4.816729 4.347660 4.574783 5.682742 6.946530 6.803814 2.417093 3.072623 0.000000 3.313167 6.557062 2.221529 1.103443 3.269041 2.211782 4.597999 4.549106 2.998406 5.485629 4.960939 4.351428 5.600587 6.807766 7.564797 7.720889 2.840645 2.415610 1.783288 0.000000 2.101163 2.877641 3.438346 4.464249 2.636205 4.007181 1.105956 2.708050 5.051458 2.148607 4.101383 5.089569 3.125296 4.344686 4.110256 4.750750 3.913636 3.671988 5.049566 5.297655 0.000000 2.137177 2.543827 2.739278 4.119500 3.176381 4.182564 1.111906 3.829318 5.421641 2.143154 5.155622 5.829367 3.400234 4.544135 3.886068 4.744904 3.115665 2.522376 4.840455 4.710364 1.772033 0.000000 2.885654 4.976331 4.280405 4.595130 2.197472 3.471026 2.968399 1.095289 3.954687 4.034670 2.182785 3.456805 4.493496 5.759584 6.088356 6.469334 5.024273 4.693316 5.133776 5.441862 2.185217 3.672335 0.000000 4.499865 8.200318 4.342193 2.960881 3.451787 2.172830 5.866671 3.956127 1.096623 6.958941 3.448542 2.189689 6.942528 8.242908 9.274507 9.344925 5.163912 4.765479 3.237356 2.975460 6.069434 6.276973 5.051288 0.000000 4.705274 7.444287 5.768091 5.412078 3.422567 3.908824 5.267347 2.172544 3.445664 6.412727 1.096358 2.175318 6.667763 7.940907 8.549838 8.818034 6.665385 6.179133 5.889844 6.047988 4.631429 5.869739 2.497509 4.352783 0.000000 5.314113 8.761686 5.810702 4.833759 3.918505 3.431412 6.375085 3.457652 2.187958 7.571209 2.179492 1.095078 7.657096 8.979909 9.884746 10.033568 6.738989 6.224647 5.200277 5.146105 6.124104 6.892725 4.353981 2.523736 2.504143 0.000000 2.573416 3.414841 3.218180 3.960025 3.423690 4.162848 2.778646 4.144052 5.325512 2.169799 5.312043 5.821844 1.094411 2.198226 3.862128 3.444104 2.883328 4.146395 3.762305 4.997738 3.288087 3.739914 4.160328 6.081870 6.065800 6.842106 0.000000 4.986886 3.932079 5.402848 6.259530 5.959454 6.674841 4.753480 6.569721 7.824451 3.435646 7.741219 8.309697 2.182163 1.095543 3.429747 2.185281 4.698762 6.199077 5.877554 7.205656 5.221192 5.515598 6.379780 8.513703 8.383102 9.294863 2.547733 0.000000 5.753457 2.089614 6.248659 7.720674 6.993574 8.072951 4.541664 7.454303 9.382648 3.315289 8.867151 9.740428 3.864749 3.432317 1.096434 2.188332 5.783499 6.348443 7.945884 8.448995 4.867109 4.521672 6.904147 10.239224 9.394429 10.814899 4.957192 4.354664 0.000000 6.199036 3.424565 6.623906 7.853434 7.386239 8.309711 5.403384 7.925840 9.580027 3.877179 9.259378 10.013753 3.440134 2.193800 2.181502 1.094596 5.912346 7.087774 7.723264 8.699061 5.817688 5.805357 7.499662 10.355037 9.829771 11.059451 4.372481 2.541909 2.527733 0.000000 C14H14N2 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 0 196.16319999999996 AuxInfo=1/0/N:12,11,14,16,9,13,8,4,15,3,7,6,10,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.3,13.3,14.3,15.2/rA:30NN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s1;s5;s6;s2s7;s8;s9s11;s10;s13;s2;s14s15;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3870281 0.2635860 0.2483816 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= 7059 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.91D-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= 184 184 184 184 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -650.292506968295 -650.368035032954 -0.075528064659 -650.469115559240 -0.101080526286 -650.472723597929 -0.003608038689 -650.497904582073 -0.025180984145 -650.498746875223 -0.000842293150 -650.498776933791 -0.000030058568 -650.498784028188 -0.000007094396 -650.498836377581 -0.000052349393 -650.498836163371 0.000000214210 -650.498836662981 -0.000000499610 -650.498836719185 -0.000000056204 -650.498836732065 -0.000000012880 -650.498836733136 -0.000000001071 -650.498836733146 -0.000000000010 -650.498836733164 -0.000000000018 -650.498836733 16 6.471498330804e+02 -3.495079743789e+03 1.205359705672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 7.95D-15 1.08D-09 XBig12= 4.23D+02 1.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 8.67D+01 1.76D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 3.46D-01 6.05D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.01D-04 6.77D-04. 59 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 2.40D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 3.33D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 1.07D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.166 -8.615 134.498 11.327 6.434 114.598 392.438 -14.342 256.821 31.601 22.727 224.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1712.400S 2017-11-11T10:58:24.000+01:00 -14.01395 -14.00006 -9.94789 -9.93997 -9.93558 -9.93297 -9.93238 -9.92816 -9.91975 -9.91580 -9.90613 -9.89976 -9.89575 -9.89563 -9.89324 -9.88754 -0.87805 -0.86490 -0.76120 -0.73354 -0.72438 -0.69824 -0.66453 -0.65017 -0.62326 -0.57456 -0.56093 -0.55746 -0.52442 -0.51195 -0.46966 -0.46002 -0.43635 -0.43307 -0.42417 -0.41346 -0.40984 -0.39160 -0.38411 -0.37042 -0.36775 -0.35532 -0.35080 -0.33924 -0.32946 -0.32659 -0.32421 -0.31149 -0.30336 -0.28815 -0.26085 -0.24807 -0.23653 -0.21133 -0.20602 -0.15656 -0.06458 -0.05134 -0.02707 -0.01078 0.07156 0.08419 0.08645 0.09135 0.09817 0.10527 0.11198 0.12331 0.12661 0.12789 0.13896 0.14530 0.15259 0.15340 0.15950 0.16312 0.16558 0.18432 0.18811 0.19807 0.21410 0.21713 0.22046 0.22642 0.23349 0.24411 0.24484 0.26030 0.26289 0.27468 0.28387 0.29144 0.29886 0.30256 0.31579 0.32566 0.32819 0.33462 0.33681 0.34007 0.35060 0.35773 0.36606 0.37105 0.37538 0.37991 0.38484 0.38836 0.40051 0.40843 0.40939 0.41771 0.42490 0.42909 0.43900 0.44003 0.44920 0.46340 0.46842 0.48354 0.48472 0.50673 0.52392 0.53553 0.54497 0.56476 0.58106 0.58432 0.60370 0.62467 0.63371 0.64239 0.65192 0.65865 0.67242 0.68901 0.72071 0.73310 0.75972 0.79281 0.80935 0.84680 0.88699 0.89757 0.90261 0.92365 0.93444 0.95553 0.96342 0.96349 0.98188 0.99595 1.01337 1.02184 1.08048 1.08379 1.08766 1.10781 1.14291 1.15736 1.17623 1.17943 1.21364 1.23076 1.27542 1.31963 1.35342 1.40856 1.42862 1.46714 1.48745 1.57062 22.30529 22.34789 22.48387 22.53223 22.54942 22.56040 22.59704 22.62145 22.64373 22.66194 22.68133 22.70569 22.72832 22.79784 31.53753 31.56993 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 N N 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 -0.213692 -0.027091 -0.392638 -0.551428 0.341028 0.224155 -0.464423 -0.381933 -0.395734 0.116557 -0.221082 -0.265294 -0.310656 -0.189926 -0.364567 -0.177204 0.229432 0.220545 0.233341 0.231735 0.240919 0.236870 0.227445 0.233786 0.218613 0.221946 0.270154 0.238510 0.239726 0.230906 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 N N C C C C C C C C C C C C C C -0.213692 -0.027091 0.057339 -0.086353 0.341028 0.224155 0.013366 -0.154488 -0.161948 0.116557 -0.002469 -0.043348 -0.040502 0.048584 -0.124841 0.053703 0.00000 -4.91522111e-01 6.18658574e-01 5.38819292e-01 2.28165901e+02 -8.61471753e+00 1.34498333e+02 1.13274521e+01 6.43415031e+00 1.14597783e+02 -7.9153 -3.6431 -0.0006 -0.0006 -0.0004 7.1483 16.2670 34.0434 50.3129 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 15.4164 33.8679 50.2360 134.1869 147.0135 170.0131 217.9125 236.3153 289.4728 316.2380 404.7334 416.3160 436.0722 457.0883 530.4681 537.4183 575.1563 601.9441 619.7198 647.8895 712.6712 736.6825 748.2295 751.9309 762.2360 791.2890 811.6934 838.9808 856.2445 905.8764 918.6092 933.2501 962.7528 963.1403 964.0590 994.2678 1007.9934 1021.4505 1035.8203 1039.4234 1054.7999 1082.1028 1085.3192 1153.2772 1156.7659 1161.2005 1171.1670 1188.8622 1203.2558 1226.9675 1244.0777 1268.4185 1280.9936 1296.0992 1300.7191 1313.3803 1350.2122 1373.1156 1409.9386 1415.5624 1443.2500 1451.4695 1457.8838 1459.6703 1482.4150 1505.9492 1565.7093 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0.9800 1.4794 0.8098 1.5425 1.4613 1.5059 1.1107 1.3401 1.4378 1.2258 0.8868 1.1330 0.8720 1.3314 1.2952 1.9716 1.4740 1.3817 1.5580 1.7096 1.6203 4.4196 1.5920 2.8088 3.5978 2.3515 1.6699 2.9627 1.9985 1.5176 2.1171 2.2628 8.6227 8.5720 10.3078 11.1334 5.3712 5.4433 5.5926 5.9219 5.9442 6.0689 6.2274 6.2646 6.2774 6.3173 6.3687 6.4240 6.4814 6.5197 0.2462 1.2269 0.3908 1.5393 1.6603 3.1725 4.4620 8.6892 18.7602 1.7424 4.2794 4.8776 3.0403 5.6925 0.9579 2.2642 9.8855 6.9299 4.6407 1.6454 12.8609 9.1852 86.5297 3.1842 55.8423 5.6460 0.8736 5.8263 17.7208 2.7261 2.9082 10.5800 0.0719 2.0346 2.8017 13.7260 1.3346 12.6097 6.2442 5.8883 3.5055 2.4948 3.1142 9.3273 1.4345 0.7953 3.6867 6.9687 0.5108 23.1325 43.2171 1.2043 21.7324 70.9856 9.6788 24.0089 22.6877 15.5060 27.2572 30.3775 60.4816 16.7015 13.7530 9.1389 90.9844 97.3013 13.6123 53.6924 3.0840 110.7613 88.1091 45.1418 31.1250 6.6682 44.6841 28.3351 8.7014 14.1361 12.9778 10.9430 38.6893 19.6300 26.4502 24.0931 7 7 6 6 6 6 6 6 6 6 6 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