Gaussian 09 GINC-KIMIK2027 CBGUSER 000213005 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.10669999999988 0 1 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24253.inp" -scrdir="/scratch/" chk=000213005.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 000213005 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R33 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 8 13 10 15 11 16 15 16 15 31 32 16 33 34 9 10 11 12 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.4437 1.4427 1.4485 1.3965 1.46 1.3827 1.2126 1.2166 1.3891 1.0191 1.0123 1.3869 1.0086 1.0102 1.5329 1.557 1.5517 1.524 1.1093 1.1115 1.1045 1.1055 1.1098 1.1064 1.1039 1.0961 1.0953 1.5185 1.1033 1.1095 1.0956 1.0971 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 8 10 11 15 15 31 16 16 33 1 1 1 9 9 10 8 8 8 12 12 17 2 2 2 8 8 19 3 3 3 8 8 21 9 9 9 23 23 24 1 1 1 14 14 26 13 13 13 28 28 29 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 15 16 31 32 32 33 34 34 9 10 11 10 11 11 12 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 4 6 6 5 7 7 120.2905 116.3756 116.5753 118.2157 117.2397 114.791 120.6032 118.8162 116.9316 114.8686 99.3277 107.5993 113.2474 112.4533 108.3958 113.8513 109.227 108.7059 110.3454 109.0679 105.2771 107.6701 111.108 103.2061 112.682 111.8097 109.9473 111.9299 109.1982 101.9352 111.9015 110.9986 110.4443 111.1402 112.1713 111.2172 107.3673 106.8012 107.8936 112.7042 109.9028 99.7891 112.219 111.9724 109.5773 111.2277 111.3543 111.8519 107.5675 107.6353 106.9736 123.457 108.3108 128.0621 124.867 108.8587 126.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 15 15 15 10 10 16 16 16 11 11 31 31 32 32 33 33 34 34 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 8 17 17 17 18 18 18 1 1 1 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 13 13 13 10 10 10 15 15 11 11 11 16 16 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 10 11 14 26 27 8 19 20 4 6 8 21 22 5 7 2 4 2 4 3 5 3 5 12 17 18 12 17 18 12 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 -37.6899 -158.8214 88.3724 -72.0807 53.8942 168.9875 -91.9657 31.8687 149.6574 -23.8239 160.5764 -96.5296 27.9405 144.7894 -2.012 176.0906 -24.9412 159.7221 -169.1766 15.4866 9.9424 -171.9879 167.7586 -14.1717 -61.0443 62.7903 177.1652 52.1312 175.9658 -69.6593 175.4411 -60.7243 53.6506 -158.7704 78.3564 -46.0811 78.927 -43.9463 -168.3838 -46.5892 -169.4624 66.1001 -105.8 131.2491 7.3619 21.6787 -101.2723 134.8405 147.6596 24.7087 -99.1785 -75.766 44.4433 165.3814 161.0066 -78.7841 42.1539 45.8239 166.0332 -73.0287 -173.7133 -53.7441 65.893 61.5695 -178.4613 -58.8242 -62.1489 57.8203 177.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8206 LenP2D= 27137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.50D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00443 0.00464 0.00509 0.00740 0.01029 0.01070 0.01240 0.01498 0.01743 0.01860 0.01891 0.01926 0.02003 0.02415 0.03565 0.04114 0.04638 0.04757 0.04808 0.05482 0.05513 0.05562 0.05677 0.05688 0.05844 0.05891 0.06094 0.06442 0.06850 0.07812 0.08579 0.08909 0.11347 0.11861 0.12021 0.12615 0.13894 0.14131 0.14501 0.15202 0.15605 0.15939 0.15999 0.16002 0.16008 0.16011 0.16022 0.16088 0.16143 0.17585 0.18581 0.22141 0.23046 0.23970 0.24433 0.24967 0.24994 0.25503 0.26570 0.28325 0.29326 0.29691 0.30041 0.30704 0.32235 0.32415 0.32620 0.32729 0.32784 0.33064 0.33169 0.33222 0.33374 0.33424 0.33647 0.33935 0.34064 0.34179 0.34222 0.34578 0.37518 0.38392 0.40156 0.41648 0.44953 0.45566 0.45834 0.46149 0.46568 0.47772 0.48149 0.49101 0.58636 0.81201 0.97274 RFO step: Lambda=-3.60438011D-07. 1 2 3 0.00204512 0.00000161 0.00000000 0.00000103 0.00000031 0.00000031 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 R33 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 A56 A57 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 2.80902 2.78729 2.78426 2.68293 2.81369 2.65382 2.37476 2.38054 2.59497 1.93693 1.92104 2.59958 1.92219 1.91999 2.93023 2.94692 2.95532 2.91941 2.09075 2.09199 2.08169 2.08200 2.08263 2.07959 2.08550 2.08728 2.08883 2.90865 2.09405 2.08709 2.09213 2.08764 2.08495 2.08488 2.05339 2.03011 2.07713 2.06767 2.11316 2.10154 2.07368 2.10758 1.97279 1.75460 1.94014 1.95829 1.96166 1.86336 2.00284 1.89185 1.88601 1.92305 1.91180 1.84101 1.89916 1.93194 1.85432 1.94716 1.91501 1.91391 1.99900 1.87635 1.83324 1.90852 1.90844 1.93747 1.94710 1.94544 1.92132 1.88571 1.87580 1.88594 2.00112 1.93220 1.79561 1.92676 1.92007 1.88061 1.90711 1.93036 1.95733 1.88377 1.88509 1.89822 2.16764 1.88989 2.22547 2.18940 1.90851 2.18528 -0.81422 -2.90478 1.41074 -1.33887 0.85490 2.86002 -1.69566 0.45003 2.52677 -0.57127 2.58960 -1.73938 0.38518 2.44980 0.02611 -3.11356 -0.33613 2.82557 3.04218 -0.07931 0.02239 -3.11728 3.13476 -0.00491 -0.97530 1.18232 -3.11382 0.99398 -3.13158 -1.14454 3.09427 -1.03129 0.95575 -2.92919 1.21748 -0.90716 1.25300 -0.88351 -3.00815 -0.90338 -3.03989 1.11866 -1.82413 2.35219 0.22749 0.40688 -1.69999 2.45849 2.56117 0.45430 -1.67040 -1.25301 0.85674 2.94927 2.88927 -1.28416 0.80837 0.87152 2.98128 -1.20938 -3.00119 -0.92990 1.19237 1.08539 -3.12650 -1.00423 -0.98787 1.08342 -3.07750 0.00012 0.00003 0.00007 -0.00006 0.00004 0.00000 -0.00009 0.00000 -0.00007 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00007 -0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00012 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00009 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 -0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00006 0.00000 -0.00005 -0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00023 0.00005 0.00008 -0.00026 0.00005 0.00010 0.00008 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00005 0.00005 0.00015 -0.00009 -0.00005 0.00015 -0.00006 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00006 0.00003 0.00004 0.00007 -0.00001 0.00007 0.00004 0.00006 -0.00006 0.00026 0.00009 -0.00003 0.00006 0.00032 0.00002 -0.00002 0.00003 -0.00002 0.00012 -0.00001 -0.00017 0.00009 -0.00001 0.00008 0.00000 0.00005 -0.00008 0.00001 -0.00007 -0.00010 -0.00009 0.00016 -0.00001 0.00007 -0.00002 0.00020 -0.00001 0.00006 -0.00003 -0.00021 -0.00002 0.00009 0.00000 0.00003 -0.00007 -0.00009 0.00004 0.00007 -0.00001 0.00016 -0.00012 -0.00007 -0.00002 -0.00008 0.00004 0.00006 -0.00001 -0.00003 0.00001 0.00010 0.00001 -0.00011 0.00001 -0.00012 0.00011 -0.00070 -0.00056 -0.00060 0.00021 0.00010 0.00016 -0.00111 -0.00125 -0.00123 0.00008 -0.00014 0.00012 0.00021 0.00022 -0.00009 0.00015 0.00068 0.00045 -0.00103 -0.00126 -0.00063 -0.00040 0.00047 0.00071 -0.00052 -0.00057 -0.00063 -0.00050 -0.00054 -0.00060 -0.00057 -0.00061 -0.00067 0.00033 0.00052 0.00050 0.00037 0.00056 0.00054 0.00036 0.00055 0.00053 -0.00024 -0.00035 -0.00018 -0.00020 -0.00031 -0.00014 -0.00036 -0.00047 -0.00030 -0.00096 -0.00099 -0.00092 -0.00096 -0.00099 -0.00092 -0.00083 -0.00086 -0.00080 0.00016 0.00012 0.00021 0.00021 0.00017 0.00026 0.00035 0.00032 0.00040 0.00005 0.00000 0.00001 0.00009 -0.00008 -0.00010 -0.00013 0.00005 -0.00010 -0.00012 -0.00004 -0.00013 -0.00009 -0.00012 -0.00029 -0.00004 0.00013 -0.00002 -0.00001 0.00006 -0.00005 0.00002 0.00005 -0.00005 -0.00009 -0.00015 -0.00010 -0.00015 -0.00008 0.00011 -0.00011 -0.00010 -0.00012 -0.00001 -0.00020 0.00008 -0.00004 0.00005 -0.00050 0.00005 -0.00013 0.00008 0.00004 -0.00008 -0.00010 0.00018 0.00024 -0.00035 0.00009 0.00010 -0.00020 0.00026 -0.00031 0.00006 -0.00017 0.00014 -0.00019 0.00005 -0.00005 0.00022 -0.00006 0.00019 -0.00028 0.00009 0.00015 -0.00010 -0.00024 0.00018 -0.00001 0.00004 0.00009 -0.00006 0.00017 -0.00007 -0.00016 -0.00005 0.00003 0.00008 -0.00007 0.00006 -0.00010 0.00006 -0.00016 0.00022 -0.00012 0.00001 0.00009 -0.00008 0.00009 -0.00001 0.00002 -0.00016 0.00031 -0.00089 -0.00088 -0.00091 -0.00060 -0.00056 -0.00035 -0.00047 0.00051 -0.00114 -0.00092 -0.00109 -0.00188 -0.00062 -0.00168 -0.00064 0.00065 0.00168 -0.00097 0.00029 -0.00124 0.00002 -0.00186 -0.00138 -0.00136 -0.00182 -0.00134 -0.00132 -0.00196 -0.00149 -0.00146 0.00112 0.00103 0.00076 0.00103 0.00094 0.00067 0.00085 0.00076 0.00049 0.00140 0.00113 0.00111 0.00158 0.00130 0.00128 0.00172 0.00145 0.00142 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-0.00157 -0.00039 0.00037 -0.00102 -0.00071 -0.00087 -0.00197 -0.00047 -0.00099 -0.00020 -0.00038 0.00042 -0.00160 -0.00010 -0.00077 0.00072 -0.00238 -0.00195 -0.00199 -0.00232 -0.00189 -0.00192 -0.00253 -0.00210 -0.00214 0.00145 0.00155 0.00126 0.00140 0.00150 0.00121 0.00121 0.00131 0.00102 0.00116 0.00078 0.00093 0.00137 0.00099 0.00114 0.00136 0.00098 0.00112 -0.00023 -0.00026 -0.00015 -0.00063 -0.00066 -0.00055 -0.00055 -0.00057 -0.00047 -0.00047 -0.00044 -0.00010 -0.00042 -0.00039 -0.00005 -0.00036 -0.00033 0.00001 2.80929 2.78735 2.78435 2.68276 2.81366 2.65382 2.37471 2.38056 2.59487 1.93682 1.92100 2.59946 1.92215 1.91992 2.93008 2.94680 2.95540 2.91954 2.09068 2.09203 2.08164 2.08198 2.08268 2.07950 2.08545 2.08718 2.08877 2.90854 2.09403 2.08719 2.09209 2.08758 2.08489 2.08482 2.05344 2.03028 2.07706 2.06778 2.11299 2.10161 2.07353 2.10769 1.97281 1.75464 1.94003 1.95831 1.96199 1.86300 2.00301 1.89195 1.88585 1.92322 1.91150 1.84100 1.89888 1.93199 1.85429 1.94719 1.91503 1.91411 1.99914 1.87653 1.83302 1.90858 1.90838 1.93736 1.94695 1.94562 1.92135 1.88568 1.87580 1.88591 2.00137 1.93213 1.79560 1.92659 1.92002 1.88068 1.90695 1.93046 1.95730 1.88382 1.88490 1.89845 2.16763 1.88991 2.22545 2.18933 1.90848 2.18537 -0.81490 -2.90551 1.41045 -1.33955 0.85411 2.85927 -1.69737 0.44821 2.52520 -0.57166 2.58998 -1.74039 0.38447 2.44892 0.02414 -3.11402 -0.33712 2.82537 3.04180 -0.07889 0.02079 -3.11739 3.13399 -0.00419 -0.97768 1.18037 -3.11581 0.99167 -3.13346 -1.14646 3.09174 -1.03339 0.95361 -2.92775 1.21903 -0.90590 1.25440 -0.88201 -3.00694 -0.90217 -3.03858 1.11968 -1.82296 2.35297 0.22842 0.40825 -1.69900 2.45963 2.56253 0.45528 -1.66928 -1.25324 0.85649 2.94912 2.88864 -1.28482 0.80782 0.87098 2.98071 -1.20984 -3.00166 -0.93034 1.19226 1.08498 -3.12689 -1.00428 -0.98823 1.08309 -3.07749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000031 0.006134 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.613668e-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 R32 R33 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 8 13 10 15 11 16 15 16 15 31 32 16 33 34 9 10 11 12 17 18 19 20 21 22 23 24 25 14 26 27 28 29 30 1.4865 1.475 1.4734 1.4197 1.4889 1.4043 1.2567 1.2597 1.3732 1.025 1.0166 1.3756 1.0172 1.016 1.5506 1.5594 1.5639 1.5449 1.1064 1.107 1.1016 1.1017 1.1021 1.1005 1.1036 1.1045 1.1054 1.5392 1.1081 1.1044 1.1071 1.1047 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A56 A57 8 10 11 15 15 31 16 16 33 1 1 1 9 9 10 8 8 8 12 12 17 2 2 2 8 8 19 3 3 3 8 8 21 9 9 9 23 23 24 1 1 1 14 14 26 13 13 13 28 28 29 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 15 16 31 32 32 33 34 34 9 10 11 10 11 11 12 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 4 6 6 5 7 7 119.4549 117.6506 116.3166 119.0106 118.4687 121.0754 120.4096 118.8132 120.7557 113.0326 100.5314 111.1617 112.2019 112.3946 106.7628 114.7543 108.3949 108.0602 110.1826 109.5381 105.482 108.8137 110.6918 106.2449 111.5639 109.7217 109.6592 114.5342 107.5067 105.0367 109.3501 109.3455 111.0091 111.5609 111.4658 110.0836 108.0435 107.4755 108.0562 114.6559 110.7072 102.8809 110.3954 110.0117 107.7512 109.2691 110.6013 112.147 107.9323 108.0077 108.7599 124.1966 108.2827 127.5101 125.4434 109.3494 125.2071 -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 = 0.0001|-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 = 0.0001|-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 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 13 13 13 8 8 8 15 15 15 10 10 16 16 16 11 11 31 31 32 32 33 33 34 34 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 8 17 17 17 18 18 18 1 1 1 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 8 8 13 13 13 10 10 10 15 15 11 11 11 16 16 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 10 11 14 26 27 8 19 20 4 6 8 21 22 5 7 2 4 2 4 3 5 3 5 12 17 18 12 17 18 12 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 -46.6515 -166.4318 80.8294 -76.7117 48.982 163.8669 -97.1539 25.7847 144.7731 -32.7314 148.3733 -99.6589 22.0693 140.3631 1.496 -178.3936 -19.2587 161.8932 174.3038 -4.5444 1.2828 -178.6071 179.6084 -0.2815 -55.8807 67.7422 -178.4088 56.9511 -179.4261 -65.5771 177.2884 -59.0888 54.7602 -167.8305 69.7563 -51.9763 71.7917 -50.6215 -172.3541 -51.7598 -174.173 64.0943 -104.5147 134.7705 13.0341 23.3123 -97.4025 140.8611 146.7444 26.0296 -95.7068 -71.7923 49.0877 168.9809 165.5431 -73.5769 46.3163 49.9347 170.8147 -69.2921 -171.9556 -53.2794 68.3175 62.1885 -179.1353 -57.5384 -56.6007 62.0755 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546233 0.000000 3.340917 3.815680 0.000000 4.692795 2.299498 5.160124 0.000000 4.871855 3.359711 2.305493 4.343631 0.000000 5.507460 2.258014 4.653344 2.340306 2.988308 0.000000 5.411735 5.290983 2.252853 6.084351 2.323516 5.189994 0.000000 1.443739 2.427229 2.496319 3.600013 3.543309 4.148499 4.417419 0.000000 2.509068 3.148105 2.733271 3.376079 3.455536 4.166958 3.965007 1.532868 0.000000 2.288536 1.448451 3.754718 2.764295 4.111264 3.575380 5.572349 1.557023 2.580326 0.000000 2.418053 2.731624 1.459983 4.465756 2.748927 4.168475 3.608095 1.551727 2.564069 2.521330 0.000000 3.080198 3.802052 4.250644 3.219078 4.783363 4.776350 5.332347 2.561517 1.523965 3.029709 3.937212 0.000000 1.442653 4.859951 3.660513 5.761785 5.557149 6.630271 5.501332 2.503340 2.945169 3.654630 3.256906 3.398284 0.000000 2.465413 5.499459 3.182994 6.684796 5.410369 7.106421 4.895170 3.169024 3.609094 4.543836 3.210833 4.473723 1.518522 0.000000 4.468724 1.396465 4.430870 1.212613 3.420738 1.389109 5.408026 3.217527 3.298443 2.417709 3.694891 3.671081 5.637583 6.346659 0.000000 4.467879 3.951265 1.382742 5.002480 1.216555 4.058880 1.386935 3.327420 3.174213 4.318871 2.418641 4.635525 4.876813 4.497491 4.206530 0.000000 2.799080 4.112281 2.482877 4.443381 3.680920 5.028829 3.495571 2.167996 1.109315 3.528050 2.808712 2.174532 2.708359 3.032969 4.317383 3.043332 0.000000 3.436765 2.921263 2.714911 2.955510 2.656449 3.339434 3.471176 2.162877 1.111524 2.894391 2.745099 2.159798 3.993917 4.463231 2.739383 2.642332 1.765174 0.000000 2.719706 2.114253 4.596303 2.383642 4.860825 3.906386 6.263334 2.229442 2.766375 1.104458 3.502947 2.613195 3.933989 5.078874 2.553698 5.092761 3.793526 3.147910 0.000000 2.429444 2.012882 4.247305 3.660009 4.785190 4.267551 6.255061 2.219316 3.533827 1.105472 2.834763 3.990702 3.869194 4.702218 3.230546 4.964712 4.358810 3.924758 1.809686 0.000000 3.254737 2.187946 2.104467 4.188403 2.361907 3.430188 3.861140 2.219053 3.185243 2.552683 1.109785 4.485849 4.288624 4.304064 3.198838 2.511679 3.639189 3.042719 3.605977 2.794415 0.000000 2.414170 3.531316 2.005969 5.419140 3.674187 5.157134 4.218265 2.205121 3.399579 3.112608 1.106443 4.680610 3.102097 2.788697 4.661546 3.195751 3.470621 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4.774703 2.812067 4.235828 3.644244 1.563890 2.588029 2.506865 0.000000 3.067551 3.803789 4.364274 3.495173 4.960485 4.541358 5.626062 2.607145 1.544887 3.099932 3.989253 0.000000 1.474971 4.974913 3.730273 6.060816 5.697622 6.607526 5.671067 2.557615 3.018837 3.749981 3.299618 3.463985 0.000000 2.537479 5.667719 3.390843 7.122931 5.683738 7.234547 5.220769 3.303183 3.866109 4.644307 3.323222 4.698960 1.539190 0.000000 4.590127 1.419745 4.657454 1.256668 3.672061 1.373199 5.692460 3.341691 3.348034 2.475482 3.880831 3.696164 5.792402 6.628865 0.000000 4.633773 3.990555 1.404340 5.505236 1.259726 4.087464 1.375639 3.439794 3.333452 4.379278 2.458271 4.826047 4.995781 4.759865 4.471408 0.000000 2.835940 4.056709 2.538412 4.763433 3.765467 4.773829 3.724245 2.170530 1.106379 3.523270 2.803765 2.188645 2.783863 3.348446 4.363231 3.153091 0.000000 3.461949 2.800110 2.824692 3.289566 2.809172 3.044012 3.757840 2.166619 1.107032 2.846297 2.764146 2.180853 4.062467 4.733466 2.760213 2.834658 1.761669 0.000000 2.673754 2.128678 4.655808 2.483957 4.972473 3.878866 6.435681 2.215427 2.783550 1.101583 3.489725 2.702132 3.987577 5.152675 2.582145 5.209856 3.808394 3.139356 0.000000 2.489373 2.071924 4.220205 3.730821 4.762945 4.331074 6.254565 2.192097 3.524800 1.101749 2.763363 4.065244 3.956586 4.713255 3.290820 4.947038 4.341277 3.861932 1.801098 0.000000 3.333572 2.203793 2.102085 4.416939 2.352595 3.539847 3.826737 2.191456 3.141687 2.485812 1.102080 4.482524 4.323088 4.405289 3.350546 2.491091 3.572887 2.978666 3.549787 2.689695 0.000000 2.504332 3.560077 2.068375 5.645974 3.727939 5.230847 4.267917 2.190208 3.433523 3.044979 1.100473 4.724415 3.154839 2.867855 4.798664 3.243513 3.515100 3.798448 4.024503 2.925458 1.815281 0.000000 3.577737 3.422128 4.955813 2.560153 5.143300 4.040383 6.202672 2.981895 2.204020 2.899933 4.379765 1.103600 4.287178 5.566023 3.047785 5.270523 3.104028 2.479713 2.243033 3.897173 4.636933 5.168082 0.000000 2.690385 4.361782 4.800088 4.201982 5.769196 5.460043 6.303287 2.809824 2.203537 3.323366 4.297219 1.104539 2.905912 4.327764 4.474202 5.510584 2.638949 3.105101 2.823098 4.086860 4.933760 4.812009 1.786915 0.000000 4.013079 4.689095 4.851283 4.110925 5.344403 5.014393 5.731538 3.543234 2.186617 4.153817 4.770097 1.105363 4.120180 5.253285 4.371186 5.153368 2.446503 2.581826 3.764601 5.148767 5.279984 5.550360 1.781127 1.788485 0.000000 2.135259 5.174436 3.833107 5.922695 5.653707 6.503640 5.468867 2.781545 2.622437 4.059756 3.683710 2.858097 1.108123 2.187657 5.749015 4.929903 2.191027 3.685286 4.148664 4.525420 4.689365 3.819935 3.842987 2.347375 3.279232 0.000000 2.030179 5.666976 4.806287 6.610469 6.744204 7.430078 6.772417 3.394811 3.910474 4.305339 4.245307 4.026519 1.104442 2.179996 6.486333 6.085112 3.776188 4.991316 4.365473 4.359185 5.213706 3.974726 4.763040 3.213424 4.685259 1.787176 0.000000 3.465992 6.717378 4.246306 8.038941 6.569389 8.203199 5.802488 4.302411 4.640752 5.666254 4.380711 5.313643 2.172439 1.107109 7.608550 5.552834 3.966130 5.536736 6.080409 5.764065 5.471330 3.945259 6.266786 4.849919 5.711938 2.530911 2.486950 0.000000 2.770659 5.798017 3.774491 7.477147 6.021723 7.560164 5.742663 3.645397 4.554527 4.766235 3.450702 5.431040 2.187725 1.104729 6.923919 5.176136 4.210391 5.371476 5.368596 4.579325 4.429864 2.674490 6.177881 5.028433 6.115473 3.106600 2.541287 1.788647 0.000000 2.904499 5.397206 2.479077 6.944446 4.832163 6.723826 4.155019 3.154257 3.561821 4.620955 2.813414 4.669438 2.206081 1.103310 6.311789 3.804260 2.907745 4.240836 5.260879 4.815187 3.881466 2.520900 5.547199 4.554062 5.143528 2.542712 3.111448 1.788355 1.794909 0.000000 5.436094 2.387801 4.006619 3.231330 2.115892 1.024978 4.372430 3.972932 3.908412 3.694558 3.731646 4.823090 6.450623 6.866390 2.073993 3.269495 4.580583 2.973556 4.255325 4.377853 2.956787 4.716508 4.534597 5.726166 5.298512 6.399738 7.356608 7.840422 7.158798 6.243605 0.000000 6.381038 3.212158 5.506299 2.626060 3.711811 1.016571 5.736655 4.985798 4.600648 4.450157 5.188931 5.005772 7.416133 8.094128 2.061537 4.782613 5.400283 3.640615 4.601787 5.255546 4.530842 6.210553 4.420431 5.988880 5.312974 7.208901 8.230161 9.023002 8.484127 7.565707 1.777540 0.000000 5.603387 5.949724 2.398108 7.317768 3.237576 6.046598 1.017177 4.782203 4.448638 6.059243 3.884526 5.832118 5.407935 4.760490 6.406455 2.084128 3.743684 4.222772 6.814984 6.595944 4.301729 4.321115 6.550969 6.376327 5.900312 5.198007 6.483045 5.190644 5.327250 3.667623 5.268159 6.628546 0.000000 6.526890 5.846881 3.215431 7.008706 2.595319 5.315342 1.016015 5.387260 4.917743 6.361378 4.499238 6.252107 6.632522 6.230116 6.028703 2.066857 4.496342 4.293309 7.100490 6.996371 4.515078 5.181854 6.747059 7.026299 6.261741 6.370319 7.736114 6.790298 6.757317 5.165579 4.479936 5.717089 1.767462 0.000000 0.5717569 0.4501251 0.3045088 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= 193 194 194 194 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8156 LenP2D= 26832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.21D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -837.950072756257 -837.913968719023 0.036104037233 -838.240463456808 -0.326494737785 -838.255257982690 -0.014794525882 -838.360457912370 -0.105199929680 -838.366701109181 -0.006243196812 -838.366989381945 -0.000288272764 -838.367041632969 -0.000052251024 -838.367048348081 -0.000006715112 -838.367134743406 -0.000086395325 -838.367135085872 -0.000000342466 -838.367135081978 0.000000003894 -838.367135248071 -0.000000166093 -838.367135265433 -0.000000017362 -838.367135266371 -0.000000000938 -838.367135266398 -0.000000000027 -838.367135266434 -0.000000000036 -838.367135266 17 8.353840734829e+02 -4.545332971683e+03 1.581042332253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25753069e+00 -2.65307771e-01 -4.93043504e-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 31 32 33 34 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017387308 -0.010984164 0.001151177 -0.002469411 0.012313992 -0.008525747 0.012466992 -0.005389853 -0.003345322 -0.018750098 -0.013727466 0.060983649 -0.032660589 0.050542997 0.003437541 0.002880898 -0.004210859 0.002439432 -0.002403723 0.004948422 -0.004837360 -0.010000361 0.006878784 -0.012002714 0.007272738 0.005385279 0.002728407 -0.001828298 -0.001451942 -0.005619314 -0.001541412 0.002464234 -0.013023244 -0.008202021 0.002232257 0.007739035 -0.007075229 -0.010938793 -0.001016200 0.009300069 0.000190496 -0.002464169 0.015861493 0.032241947 -0.051568252 0.042112603 -0.035274886 0.001687840 -0.002061851 0.000965375 -0.001065207 -0.000502071 -0.003153183 -0.000417267 0.002150730 -0.000823643 -0.001692285 0.004758007 -0.006018700 0.002951350 0.001641552 -0.004557175 0.003113748 -0.007816189 0.001440814 0.004100547 0.000603076 -0.000290858 -0.000163364 -0.001597894 -0.005803995 -0.000835380 0.004852394 -0.000758381 0.004488011 0.003191821 -0.003982604 0.002138218 0.008478800 -0.003105598 0.003599541 0.003285696 -0.006282894 0.002249115 -0.003177991 -0.001536590 -0.004510654 0.001444422 0.001249684 0.001519655 -0.000120873 -0.003924756 -0.002771287 -0.003787494 0.003959761 0.006605606 0.001242240 -0.009782764 -0.000965426 -0.000160718 0.007185060 0.003890319 0.060983649 0.013120370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.386128403769 -838.386188031902 -0.000059628132 -838.386187059290 0.000000972612 -838.386369997610 -0.000182938320 -838.386370030240 -0.000000032630 -838.386370252551 -0.000000222312 -838.386370426680 -0.000000174129 -838.386370440191 -0.000000013511 -838.386370440873 -0.000000000682 -838.386370440927 -0.000000000054 -838.386370440954 -0.000000000027 -838.386370441 11 8.345332297562e+02 -4.488842816403e+03 1.553362748177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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0.28274 0.51633 0.26526 0.50773 0.28336 0.50899 0.26987 0.51064 0.24006 0.47110 0.14277 0.49058 0.18370 0.48661 0.17366 0.48737 0.16998 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 31 32 33 34 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.302626 -0.296628 -0.299191 -0.283061 -0.302516 -0.622596 -0.616966 0.398764 -0.464392 -0.422462 -0.392360 -0.742882 -0.281055 -0.682810 0.278554 0.323143 0.222504 0.242580 0.270440 0.241429 0.292107 0.238709 0.268151 0.230484 0.210502 0.200191 0.218406 0.208909 0.221144 0.249296 0.386129 0.325725 0.339727 0.342652 0.00000 2.58264035e+00 -3.28066320e-01 -2.73153716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5644 -0.8339 -0.6943 6.6535 -92.5575 -88.3791 -99.9359 4.9922 5.2422 1.7165 1.0667 5.2450 -6.3117 4.9922 5.2422 1.7165 162.3557 65.2300 -16.2433 33.7274 21.2712 -28.8337 27.5295 11.5110 17.7831 5.9865 -1533.9127 -2043.9027 -862.9729 268.9154 324.0907 71.2736 -26.3861 328.5639 -99.1651 -668.7032 -499.4035 -519.4343 -68.2694 83.5221 54.0819 0 -838.3863704 8.053E-9 3.656E-5 0.7930596,3.8995577,-4.6926173,3.7115604,3.8974164,1.2761535 C01 [X(C9H18N2O5)] 2.5826404 -0.3280663 -0.2731537 @ -0.000024388 -0.000091935 -0.000019336 -0.000009635 0.000099388 0.000049040 0.000012437 0.000042496 -0.000076997 0.000034597 0.000035414 -0.000077682 -0.000001411 0.000001212 -0.000050076 -0.000064255 -0.000029867 -0.000008706 -0.000017966 -0.000019843 -0.000053475 0.000033266 0.000107233 0.000063550 -0.000006882 -0.000069501 -0.000053155 -0.000020969 -0.000066319 -0.000027018 -0.000025471 -0.000027678 -0.000001887 -0.000016735 -0.000019046 0.000058108 0.000040685 -0.000002017 -0.000056057 -0.000041769 0.000007315 -0.000016962 0.000039980 -0.000020798 -0.000005591 0.000095270 0.000002310 0.000124768 -0.000035329 0.000017651 0.000008426 0.000001512 0.000003972 0.000012821 0.000029571 0.000015114 -0.000003447 0.000012043 0.000010925 0.000008826 -0.000019876 0.000004074 -0.000015902 0.000011692 0.000025280 0.000031201 0.000014307 0.000000275 -0.000004524 -0.000015997 0.000030867 0.000022147 -0.000026502 0.000000684 -0.000009968 0.000019637 0.000012688 -0.000012392 -0.000010543 -0.000035129 -0.000003346 0.000006346 0.000011821 0.000015905 0.000003051 -0.000010630 0.000018528 0.000006844 -0.000013675 0.000023862 -0.000011531 -0.000012550 0.000054843 0.000014835 0.000008387 -0.000025788 -0.000000726 -0.000005140 0.000026739 -0.000026088 -0.000012980 0.000003548 216.10669999999988 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000213005 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3690.inp" -scrdir="/scratch/" chk=000213005-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 000213005 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000294 0.000072 0.031273 0.010788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.699135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.5604501534 196 456 196 63 63 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 34 34 34 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 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658485 0.000000 3.476954 3.871013 0.000000 4.892381 2.366515 5.584712 0.000000 5.043133 3.369785 2.368725 4.806857 0.000000 5.519501 2.263746 4.678598 2.359320 3.035450 0.000000 5.614619 5.335526 2.268197 6.663473 2.340400 5.190175 0.000000 1.486468 2.466703 2.568361 3.874449 3.657548 4.111089 4.567818 0.000000 2.533299 3.101934 2.830609 3.691007 3.590577 3.942471 4.213662 1.550609 0.000000 2.342823 1.473368 3.791285 2.897642 4.160997 3.567059 5.665606 1.559445 2.581416 0.000000 2.516696 2.789354 1.488939 4.774702 2.812067 4.235828 3.644244 1.563890 2.588029 2.506866 0.000000 3.067552 3.803790 4.364274 3.495173 4.960485 4.541358 5.626062 2.607145 1.544888 3.099933 3.989254 0.000000 1.474971 4.974913 3.730272 6.060815 5.697622 6.607526 5.671068 2.557616 3.018838 3.749981 3.299619 3.463986 0.000000 2.537480 5.667719 3.390843 7.122930 5.683738 7.234546 5.220769 3.303183 3.866110 4.644307 3.323222 4.698960 1.539190 0.000000 4.590127 1.419745 4.657455 1.256667 3.672062 1.373199 5.692460 3.341690 3.348034 2.475482 3.880832 3.696163 5.792402 6.628865 0.000000 4.633774 3.990555 1.404341 5.505236 1.259725 4.087465 1.375639 3.439794 3.333453 4.379279 2.458272 4.826048 4.995782 4.759866 4.471409 0.000000 2.835940 4.056708 2.538411 4.763432 3.765467 4.773828 3.724245 2.170530 1.106378 3.523269 2.803765 2.188645 2.783864 3.348446 4.363230 3.153092 0.000000 3.461949 2.800110 2.824692 3.289565 2.809172 3.044012 3.757840 2.166619 1.107032 2.846298 2.764147 2.180853 4.062467 4.733466 2.760213 2.834658 1.761668 0.000000 2.673754 2.128678 4.655808 2.483956 4.972473 3.878866 6.435682 2.215427 2.783551 1.101583 3.489726 2.702132 3.987577 5.152675 2.582144 5.209857 3.808394 3.139356 0.000000 2.489373 2.071925 4.220205 3.730820 4.762945 4.331074 6.254565 2.192097 3.524800 1.101750 2.763363 4.065245 3.956586 4.713256 3.290819 4.947039 4.341277 3.861932 1.801098 0.000000 3.333572 2.203793 2.102085 4.416938 2.352595 3.539847 3.826737 2.191456 3.141687 2.485812 1.102080 4.482524 4.323088 4.405289 3.350547 2.491092 3.572886 2.978666 3.549788 2.689696 0.000000 2.504332 3.560078 2.068375 5.645973 3.727938 5.230847 4.267917 2.190209 3.433524 3.044979 1.100472 4.724416 3.154840 2.867856 4.798664 3.243513 3.515100 3.798448 4.024504 2.925458 1.815281 0.000000 3.577737 3.422128 4.955812 2.560153 5.143300 4.040383 6.202672 2.981894 2.204020 2.899932 4.379766 1.103600 4.287178 5.566023 3.047785 5.270523 3.104027 2.479713 2.243033 3.897174 4.636933 5.168083 0.000000 2.690385 4.361782 4.800088 4.201981 5.769196 5.460042 6.303287 2.809824 2.203537 3.323365 4.297219 1.104540 2.905912 4.327763 4.474202 5.510585 2.638949 3.105101 2.823098 4.086860 4.933760 4.812009 1.786915 0.000000 4.013080 4.689094 4.851282 4.110925 5.344403 5.014392 5.731538 3.543234 2.186617 4.153817 4.770098 1.105363 4.120181 5.253285 4.371185 5.153369 2.446503 2.581826 3.764601 5.148767 5.279984 5.550360 1.781127 1.788486 0.000000 2.135259 5.174437 3.833107 5.922695 5.653707 6.503640 5.468868 2.781546 2.622437 4.059756 3.683710 2.858098 1.108123 2.187657 5.749015 4.929904 2.191027 3.685286 4.148664 4.525421 4.689365 3.819936 3.842987 2.347375 3.279233 0.000000 2.030180 5.666976 4.806287 6.610468 6.744204 7.430078 6.772418 3.394811 3.910474 4.305339 4.245307 4.026520 1.104442 2.179996 6.486333 6.085113 3.776188 4.991316 4.365474 4.359186 5.213706 3.974726 4.763040 3.213425 4.685260 1.787176 0.000000 3.465992 6.717379 4.246305 8.038940 6.569389 8.203199 5.802488 4.302411 4.640752 5.666254 4.380711 5.313644 2.172439 1.107109 7.608550 5.552834 3.966130 5.536736 6.080409 5.764065 5.471330 3.945259 6.266786 4.849919 5.711938 2.530911 2.486949 0.000000 2.770660 5.798018 3.774491 7.477146 6.021723 7.560164 5.742663 3.645398 4.554527 4.766236 3.450702 5.431041 2.187725 1.104729 6.923919 5.176136 4.210391 5.371476 5.368597 4.579326 4.429864 2.674490 6.177881 5.028433 6.115473 3.106600 2.541287 1.788646 0.000000 2.904499 5.397207 2.479076 6.944445 4.832162 6.723825 4.155018 3.154257 3.561821 4.620955 2.813414 4.669438 2.206081 1.103310 6.311789 3.804260 2.907745 4.240836 5.260879 4.815188 3.881465 2.520900 5.547199 4.554062 5.143528 2.542712 3.111448 1.788355 1.794909 0.000000 5.436094 2.387801 4.006620 3.231330 2.115893 1.024978 4.372431 3.972932 3.908413 3.694558 3.731647 4.823091 6.450624 6.866390 2.073994 3.269495 4.580583 2.973557 4.255325 4.377853 2.956787 4.716508 4.534597 5.726167 5.298512 6.399739 7.356608 7.840423 7.158799 6.243605 0.000000 6.381038 3.212158 5.506299 2.626060 3.711811 1.016571 5.736655 4.985798 4.600648 4.450157 5.188931 5.005772 7.416134 8.094128 2.061538 4.782613 5.400282 3.640615 4.601787 5.255546 4.530842 6.210552 4.420432 5.988880 5.312974 7.208902 8.230161 9.023002 8.484127 7.565707 1.777540 0.000000 5.603388 5.949724 2.398108 7.317767 3.237576 6.046598 1.017177 4.782204 4.448639 6.059244 3.884526 5.832119 5.407936 4.760491 6.406455 2.084128 3.743685 4.222772 6.814984 6.595945 4.301728 4.321115 6.550970 6.376328 5.900312 5.198008 6.483045 5.190644 5.327250 3.667623 5.268159 6.628546 0.000000 6.526890 5.846881 3.215431 7.008706 2.595319 5.315342 1.016014 5.387260 4.917743 6.361379 4.499238 6.252107 6.632523 6.230116 6.028704 2.066856 4.496342 4.293309 7.100490 6.996371 4.515077 5.181853 6.747060 7.026299 6.261741 6.370319 7.736114 6.790298 6.757317 5.165578 4.479936 5.717089 1.767462 0.000000 C9H18N2O5 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 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:12,14,9,13,10,11,15,16,8,6,7,4,5,2,3,1/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:34OOOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s8;s3s8;s9;s1;s13;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717569 0.4501252 0.3045088 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= 8778 NPrTT= 44346 LenC2= 8156 LenP2D= 26832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.21D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -837.972649696031 -837.857733990453 0.114915705578 -838.217462264194 -0.359728273741 -838.292078471741 -0.074616207547 -838.380866590743 -0.088788119002 -838.385881442016 -0.005014851272 -838.386335735716 -0.000454293700 -838.386444146611 -0.000108410895 -838.386463847598 -0.000019700986 -838.386365823665 0.000098023933 -838.386366547718 -0.000000724053 -838.386366473618 0.000000074100 -838.386366691721 -0.000000218103 -838.386366718582 -0.000000026861 -838.386366720850 -0.000000002268 -838.386366721020 -0.000000000170 -838.386366721004 0.000000000016 -838.386366721 17 8.345332766824e+02 -4.488842808427e+03 1.553362714870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.46D+02 5.18D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 7.88D+01 2.94D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 3.00D-01 7.82D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 1.46D-04 1.00D-03. 61 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 1.23D-08 1.42D-05. 3 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 8.96D-13 1.17D-07. 2 vectors produced by pass 6 Test12= 8.38D-15 1.00D-09 XBig12= 2.67D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.829 -4.985 134.416 -3.820 4.350 103.231 229.562 -7.694 222.194 -4.074 7.027 172.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273S 2017-11-17T18:55:16.000+01:00 -18.81069 -18.78437 -18.76178 -18.75872 -18.73578 -14.04247 -14.01080 -10.06579 -10.03754 -9.96498 -9.94877 -9.94420 -9.94255 -9.89679 -9.88672 -9.87498 -1.01851 -0.99200 -0.94009 -0.92560 -0.91401 -0.85306 -0.82419 -0.73249 -0.67931 -0.66930 -0.64399 -0.59126 -0.56321 -0.55629 -0.53286 -0.52175 -0.49335 -0.48302 -0.47416 -0.45288 -0.44432 -0.42897 -0.41761 -0.40967 -0.39947 -0.39580 -0.38276 -0.38042 -0.36829 -0.36168 -0.36042 -0.34547 -0.33126 -0.31847 -0.31255 -0.30931 -0.30736 -0.28945 -0.28823 -0.26335 -0.25428 -0.25315 -0.24625 -0.23425 -0.22730 -0.21488 -0.20609 -0.02249 -0.00265 0.02418 0.03965 0.06102 0.06799 0.08598 0.09044 0.10298 0.10737 0.11295 0.11910 0.12207 0.12621 0.13693 0.14004 0.14165 0.14817 0.16013 0.16712 0.17051 0.17678 0.17874 0.18418 0.18866 0.19403 0.20547 0.21964 0.22291 0.23036 0.23455 0.24754 0.25159 0.26684 0.27610 0.28294 0.28938 0.29425 0.31170 0.31498 0.32437 0.32947 0.33704 0.34934 0.35063 0.36549 0.37252 0.37972 0.39277 0.40039 0.41026 0.42971 0.44131 0.44295 0.45665 0.46974 0.47844 0.48496 0.48795 0.50312 0.50894 0.52112 0.53305 0.56358 0.57349 0.60251 0.63067 0.64962 0.67754 0.68472 0.73373 0.76353 0.76873 0.77515 0.80222 0.82125 0.82824 0.84019 0.86896 0.88071 0.88862 0.89973 0.90941 0.92369 0.92801 0.94301 0.98066 0.99344 1.00129 1.02474 1.04123 1.04751 1.07721 1.09164 1.10444 1.11274 1.14399 1.15652 1.16764 1.18239 1.19533 1.21034 1.21748 1.23755 1.25421 1.26428 1.28510 1.31349 1.36209 1.38008 1.43449 1.44976 1.66912 1.68536 1.72649 1.76973 1.78384 22.34968 22.37169 22.45131 22.51129 22.59922 22.60355 22.62891 22.65981 22.67753 31.42603 31.46117 41.50410 41.52170 41.53368 41.55393 41.57546 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 31 32 33 34 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.302604 -0.296673 -0.299197 -0.283074 -0.302568 -0.622592 -0.617001 0.398259 -0.464360 -0.422206 -0.392203 -0.742813 -0.280806 -0.682842 0.278581 0.323209 0.222533 0.242561 0.270409 0.241399 0.292097 0.238681 0.268145 0.230483 0.210496 0.200175 0.218346 0.208897 0.221137 0.249295 0.386144 0.325708 0.339735 0.342650 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 O O O N N C C C C C C C C C -0.302604 -0.296673 -0.299197 -0.283074 -0.302568 0.089260 0.065384 0.398259 0.000734 0.089601 0.138575 -0.033689 0.137715 -0.003513 0.278581 0.323209 0.00000 1.59632556e+00 1.90028215e+00 8.32437541e-01 1.44829179e+02 -4.98505735e+00 1.34415994e+02 -3.82049784e+00 4.35047358e+00 1.03231485e+02 -10.4821 -7.5757 -0.0008 -0.0008 -0.0005 8.7946 40.1085 50.3098 74.5196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8140 50.2178 74.5176 75.8491 82.4165 88.3997 104.0082 126.8039 144.4707 159.3147 185.7559 213.9120 227.0439 256.0477 272.5306 310.2578 316.5166 333.2641 349.8806 363.9397 423.2026 492.2275 496.3762 506.4597 521.8586 526.6751 547.3548 560.7189 605.2135 617.5086 677.6851 686.7482 703.1310 716.2312 759.9940 786.8838 799.4727 802.5828 828.4702 890.4943 931.7681 978.0315 1009.3869 1020.4719 1025.7903 1040.2098 1053.9422 1062.4046 1086.8618 1094.1667 1128.2923 1144.3147 1152.2183 1191.1092 1237.8251 1268.1593 1276.3961 1285.3860 1301.5771 1321.2108 1336.1484 1346.3164 1359.0227 1383.9406 1388.4385 1398.7413 1442.6383 1461.9571 1469.2981 1470.3197 1480.3800 1491.0254 1498.1896 1505.8298 1585.9249 1605.8211 1673.0004 1691.6568 2980.2026 2984.8030 2986.8945 2995.4018 3039.5910 3041.3707 3049.3399 3054.9754 3073.8557 3079.0589 3089.6440 3099.1017 3120.5011 3121.9534 3473.1156 3556.8105 3672.4234 3713.9869 3.0341 5.1877 4.4391 4.3517 4.6165 4.7838 7.2246 4.1287 2.9154 2.7614 1.3366 6.9270 3.1547 4.4009 1.3518 2.2318 3.1536 2.5053 2.1056 3.0597 2.9845 3.0029 2.8300 1.2085 1.2578 2.0907 1.2094 3.0319 5.0002 5.2685 1.3112 3.2547 10.2543 4.5942 2.5661 2.0649 1.1857 3.1373 2.3271 2.4560 1.9701 1.7680 5.4146 2.4992 3.0082 4.7324 3.2451 2.0053 1.9626 1.9584 2.6253 1.8222 2.1069 2.1741 1.2427 1.2727 1.4551 1.1638 1.8053 2.6281 1.6441 1.4084 1.2490 1.2539 1.2565 1.1934 1.1057 1.0769 1.0597 1.0472 1.0602 1.0584 1.0615 1.0566 1.2499 1.1859 5.6976 7.9343 1.0416 1.0571 1.0361 1.0609 1.0985 1.0579 1.0576 1.1004 1.0972 1.0990 1.1006 1.1020 1.1083 1.1075 1.0516 1.0447 1.0992 1.1058 0.0028 0.0077 0.0145 0.0148 0.0185 0.0220 0.0460 0.0391 0.0359 0.0413 0.0272 0.1868 0.0958 0.1700 0.0592 0.1266 0.1861 0.1639 0.1519 0.2388 0.3149 0.4287 0.4108 0.1826 0.2018 0.3417 0.2135 0.5616 1.0791 1.1836 0.3548 0.9044 2.9869 1.3886 0.8733 0.7533 0.4465 1.1907 0.9411 1.1475 1.0078 0.9964 3.2503 1.5334 1.8650 3.0170 2.1238 1.3336 1.3659 1.3814 1.9691 1.4059 1.6480 1.8173 1.1218 1.2060 1.3968 1.1329 1.8019 2.7029 1.7293 1.5041 1.3592 1.4150 1.4271 1.3757 1.3559 1.3561 1.3479 1.3339 1.3690 1.3864 1.4038 1.4117 1.8523 1.8017 9.3959 13.3778 5.4506 5.5486 5.4462 5.6081 5.9798 5.7654 5.7941 6.0507 6.1083 6.1389 6.1902 6.2360 6.3586 6.3599 7.4741 7.7866 8.7343 8.9869 0.3270 1.3013 2.1013 1.1443 5.3496 5.9304 8.9819 7.4408 1.9999 0.6980 0.1089 9.5057 1.5067 15.8990 3.4053 2.8642 9.4466 2.0674 4.7548 10.2407 8.5684 4.5105 14.8189 212.8642 80.1630 4.3560 120.8585 13.0388 45.5468 8.4894 159.3810 7.4165 27.6233 143.8742 9.0854 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