Gaussian 09 GINC-KIMIK2022 CBGUSER 000182164 EM64L-G09RevD.01 26-Oct-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 158.13509999999997 0 1 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30398.inp" -scrdir="/scratch/" chk=000182164.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 000182164 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 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 1 1 1 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 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 2 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 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 5 6 3 4 14 15 16 17 7 18 19 20 21 22 23 24 8 25 9 10 11 26 12 27 13 28 13 29 30 1.512 1.4958 1.4939 1.5369 1.5152 1.1225 1.094 1.0983 1.0962 1.3374 1.0924 1.0994 1.1016 1.1023 1.1018 1.0993 1.1019 1.4719 1.0925 1.4051 1.4067 1.3973 1.0884 1.3961 1.088 1.398 1.0888 1.3992 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 2 15 15 16 2 2 7 1 1 1 19 19 20 1 1 1 22 22 23 4 4 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 14 4 14 14 15 16 17 16 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 25 25 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30 110.3608 111.6091 109.4346 110.6937 107.7398 111.25 107.9809 108.6687 110.4579 111.9529 111.1434 110.8131 107.7262 107.5982 107.4068 122.9529 114.3973 122.6366 114.8853 108.8714 109.3932 108.4097 108.1806 106.7983 109.2195 114.9193 108.9396 108.2505 106.5748 108.6151 123.6425 121.6518 114.7013 121.2253 119.4063 119.3657 120.1638 119.905 119.9306 120.164 119.9173 119.9173 120.2674 119.7873 119.9453 120.2565 119.8489 119.8946 119.7813 120.1332 120.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 4 4 4 14 14 14 1 1 3 3 14 14 2 2 18 18 4 4 25 25 7 7 10 10 7 7 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 14 3 4 14 19 20 21 19 20 21 22 23 24 22 23 24 15 16 17 15 16 17 15 16 17 7 18 7 18 7 18 8 25 8 25 9 10 9 10 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30 179.2201 -62.9203 58.2875 57.2998 175.1594 -63.6328 -61.6242 176.6085 60.2415 61.5709 -60.1963 -176.5633 175.9451 54.097 -68.0132 53.4922 -68.3558 169.5339 -74.2673 46.2533 165.6036 168.0205 -71.4589 47.8914 48.1838 168.7044 -71.9454 132.9102 -48.3802 -107.4932 71.2163 11.2091 -170.0813 178.534 -0.6646 -0.0705 -179.2691 39.5427 -141.0604 -141.2082 38.1887 179.6327 -0.0784 0.2356 -179.4755 -179.8459 0.5884 -0.4377 179.9966 0.051 -179.9593 179.762 -0.2483 0.3543 -179.6768 179.9201 -0.111 -0.1378 179.9046 179.8725 -0.0851 -0.0651 179.8925 179.966 -0.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 180 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= 6328 NPrTT= 31699 LenC2= 5807 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.03D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00301 0.00401 0.00453 0.00548 0.00590 0.01603 0.01714 0.01781 0.01930 0.02054 0.02071 0.02092 0.02107 0.02113 0.02119 0.02125 0.02342 0.02988 0.04751 0.05316 0.05458 0.05672 0.06347 0.06820 0.06885 0.07072 0.07301 0.14570 0.15338 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16036 0.16050 0.16104 0.16110 0.16249 0.17285 0.17999 0.20276 0.21580 0.21997 0.22016 0.22586 0.23628 0.25313 0.26101 0.28831 0.31096 0.31259 0.31361 0.32930 0.33288 0.33337 0.33488 0.33566 0.33757 0.33829 0.33966 0.34143 0.34307 0.34565 0.34788 0.34962 0.34975 0.35027 0.35094 0.35389 0.36316 0.37339 0.41532 0.41716 0.45021 0.45736 0.46094 0.49318 0.59076 RFO step: Lambda=-1.51986912D-07. 1 2 3 0.00239811 0.00000268 0.00000000 0.00000162 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.82694 2.79832 2.79385 2.93101 2.87030 2.12376 2.08634 2.08872 2.08528 2.57475 2.07871 2.11728 2.08757 2.08357 2.08768 2.11755 2.08230 2.79347 2.08151 2.69349 2.69071 2.66254 2.07052 2.66710 2.07393 2.67710 2.07135 2.67121 2.07096 2.07046 1.95370 1.99379 1.93321 1.94575 1.91112 1.92899 1.89882 1.88433 1.89376 1.95578 1.92263 1.91299 1.89615 1.88262 1.89220 2.17458 1.98937 2.11876 1.97363 1.91034 1.91938 1.88649 1.88113 1.89083 1.89827 1.98052 1.93510 1.88019 1.87593 1.89030 2.22065 2.05308 2.00945 2.15013 2.07479 2.05825 2.10960 2.09100 2.08258 2.11661 2.07744 2.08914 2.10284 2.08950 2.09085 2.09577 2.09207 2.09534 2.08330 2.09911 2.10077 3.11850 -1.06258 1.02267 0.90362 3.00572 -1.19221 -1.14740 3.03161 0.95632 1.09981 -1.00436 -3.07965 3.12893 1.03670 -1.09518 0.90349 -1.18873 2.96257 -1.18337 0.92977 3.01035 2.99051 -1.17954 0.90104 0.93859 3.05173 -1.15088 2.26926 -0.90543 -1.88346 1.22504 0.16246 -3.01223 3.09548 -0.04983 -0.01069 3.12719 -0.00224 3.13491 -3.14020 -0.00305 3.13472 -0.00738 -0.00247 3.13862 -3.13631 0.00497 0.00107 -3.14083 0.00199 -3.14019 -3.13910 0.00190 0.00082 -3.14111 -3.14046 0.00080 -0.00004 3.14122 -3.14105 0.00022 -0.00135 3.14057 3.14059 -0.00068 -0.00002 -0.00001 0.00001 0.00004 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00008 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00008 -0.00006 -0.00002 0.00009 -0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00003 0.00004 0.00006 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00010 -0.00008 -0.00002 0.00009 -0.00008 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00020 0.00019 0.00019 0.00025 0.00024 -0.00007 -0.00005 -0.00008 -0.00008 -0.00006 -0.00009 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 0.00001 0.00016 0.00016 0.00016 0.00007 0.00007 0.00007 0.00011 0.00011 0.00010 0.00037 0.00017 0.00045 0.00025 0.00040 0.00020 -0.00025 0.00023 -0.00003 0.00044 -0.00142 -0.00171 -0.00189 -0.00218 -0.00017 -0.00003 0.00012 0.00026 0.00010 0.00019 -0.00018 -0.00009 -0.00003 0.00011 -0.00017 -0.00002 0.00015 0.00009 0.00006 0.00000 0.00000 0.00012 -0.00015 -0.00003 -0.00006 -0.00018 0.00000 -0.00012 -0.00007 0.00005 0.00001 0.00015 -0.00035 0.00007 -0.00002 -0.00001 0.00000 0.00015 0.00004 0.00018 -0.00003 -0.00001 -0.00004 0.00014 -0.00003 0.00003 0.00002 0.00017 0.00000 -0.00007 -0.00005 0.00003 0.00003 0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00020 -0.00023 0.00005 -0.00014 -0.00026 -0.00001 0.00008 0.00023 0.00011 -0.00005 -0.00009 -0.00011 0.00009 0.00005 0.00012 0.00018 0.00017 -0.00034 -0.00018 0.00005 -0.00001 0.00000 -0.00011 0.00027 -0.00017 -0.00013 0.00008 -0.00002 0.00020 0.00006 0.00027 -0.00029 0.00002 0.00028 -0.00014 -0.00014 0.00006 0.00008 -0.00014 0.00010 -0.00007 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00047 0.00031 0.00027 0.00077 0.00061 0.00058 0.00029 0.00037 0.00002 -0.00015 -0.00006 -0.00042 -0.00033 -0.00010 -0.00015 0.00009 0.00032 0.00028 0.00034 0.00036 0.00038 0.00070 0.00071 0.00074 0.00039 0.00041 0.00044 0.00008 0.00010 -0.00021 -0.00018 0.00017 0.00020 0.00002 -0.00094 -0.00002 -0.00098 -0.00230 -0.00195 -0.00136 -0.00101 0.00027 0.00009 -0.00008 -0.00026 -0.00015 -0.00042 0.00018 -0.00008 0.00004 -0.00036 0.00022 -0.00018 -0.00024 -0.00027 0.00002 0.00000 -0.00010 -0.00034 0.00030 0.00006 0.00019 0.00044 0.00022 0.00046 -0.00007 0.00003 0.00002 0.00013 -0.00035 0.00007 -0.00002 -0.00001 0.00000 0.00016 0.00004 0.00020 -0.00005 -0.00002 -0.00004 0.00016 -0.00005 -0.00002 0.00002 0.00020 -0.00001 -0.00009 -0.00004 0.00002 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00002 -0.00024 -0.00019 0.00002 -0.00010 -0.00020 -0.00006 0.00008 0.00019 0.00009 -0.00006 -0.00015 -0.00012 0.00013 0.00006 0.00015 0.00020 0.00012 -0.00032 -0.00018 0.00003 -0.00001 -0.00001 -0.00011 0.00030 -0.00013 -0.00015 0.00007 -0.00003 0.00022 0.00004 0.00036 -0.00038 0.00001 0.00037 -0.00021 -0.00016 0.00006 0.00011 -0.00017 0.00011 -0.00009 -0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00061 0.00051 0.00046 0.00095 0.00085 0.00081 0.00021 0.00032 -0.00006 -0.00023 -0.00012 -0.00050 -0.00041 -0.00019 -0.00019 0.00006 0.00028 0.00028 0.00050 0.00052 0.00055 0.00076 0.00078 0.00081 0.00050 0.00052 0.00054 0.00044 0.00027 0.00024 0.00008 0.00057 0.00040 -0.00022 -0.00070 -0.00005 -0.00053 -0.00372 -0.00366 -0.00325 -0.00319 0.00010 0.00005 0.00004 0.00000 -0.00005 -0.00023 0.00000 -0.00017 0.00001 -0.00024 0.00005 -0.00020 -0.00009 -0.00018 0.00008 -0.00001 -0.00009 -0.00022 0.00016 0.00003 0.00014 0.00026 0.00023 0.00035 2.82687 2.79835 2.79388 2.93114 2.86996 2.12383 2.08632 2.08871 2.08528 2.57492 2.07875 2.11748 2.08753 2.08355 2.08764 2.11771 2.08225 2.79346 2.08153 2.69369 2.69070 2.66246 2.07048 2.66712 2.07397 2.67715 2.07137 2.67120 2.07097 2.07048 1.95345 1.99360 1.93322 1.94566 1.91092 1.92894 1.89890 1.88452 1.89385 1.95571 1.92248 1.91287 1.89628 1.88268 1.89235 2.17477 1.98949 2.11844 1.97345 1.91037 1.91937 1.88648 1.88102 1.89113 1.89814 1.98037 1.93517 1.88016 1.87615 1.89035 2.22102 2.05270 2.00946 2.15051 2.07458 2.05809 2.10967 2.09111 2.08241 2.11672 2.07735 2.08912 2.10286 2.08945 2.09087 2.09576 2.09209 2.09533 2.08326 2.09918 2.10074 3.11911 -1.06207 1.02313 0.90457 3.00658 -1.19140 -1.14719 3.03193 0.95626 1.09958 -1.00448 -3.08016 3.12852 1.03651 -1.09537 0.90356 -1.18845 2.96286 -1.18287 0.93029 3.01089 2.99127 -1.17876 0.90184 0.93909 3.05225 -1.15033 2.26970 -0.90516 -1.88322 1.22511 0.16303 -3.01182 3.09525 -0.05054 -0.01074 3.12665 -0.00596 3.13124 3.13974 -0.00624 3.13481 -0.00733 -0.00243 3.13861 -3.13636 0.00474 0.00108 -3.14100 0.00200 -3.14044 -3.13905 0.00170 0.00073 -3.14129 -3.14037 0.00079 -0.00014 3.14101 -3.14089 0.00026 -0.00121 3.14083 3.14081 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000022 0.008304 0.002398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.483377e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 5 6 3 4 14 15 16 17 7 18 19 20 21 22 23 24 8 25 9 10 11 26 12 27 13 28 13 29 30 1.496 1.4808 1.4784 1.551 1.5189 1.1238 1.104 1.1053 1.1035 1.3625 1.1 1.1204 1.1047 1.1026 1.1048 1.1206 1.1019 1.4782 1.1015 1.4253 1.4239 1.409 1.0957 1.4114 1.0975 1.4167 1.0961 1.4135 1.0959 1.0956 -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 = 0.0001|-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 = 0.0001|-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 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 2 2 5 1 1 1 3 3 4 2 2 2 15 15 16 2 2 7 1 1 1 19 19 20 1 1 1 22 22 23 4 4 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 14 4 14 14 15 16 17 16 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 8 25 25 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30 111.9385 114.236 110.7645 111.4835 109.4989 110.5232 108.7945 107.9641 108.5043 112.0577 110.1584 109.6061 108.6414 107.866 108.4151 124.594 113.9823 121.3961 113.0805 109.4542 109.9724 108.0878 107.7809 108.3364 108.7631 113.4752 110.8732 107.7268 107.4831 108.3064 127.2341 117.6326 115.133 123.1936 118.8767 117.9292 120.8713 119.8056 119.3231 121.2727 119.0283 119.699 120.4836 119.7197 119.7967 120.0788 119.867 120.0542 119.3642 120.2704 120.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 1 4 4 4 14 14 14 1 1 3 3 14 14 2 2 18 18 4 4 25 25 7 7 10 10 7 7 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 14 3 4 14 19 20 21 19 20 21 22 23 24 22 23 24 15 16 17 15 16 17 15 16 17 7 18 7 18 7 18 8 25 8 25 9 10 9 10 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 178.6771 -60.8813 58.5946 51.7736 172.2152 -68.3089 -65.7414 173.6985 54.7932 63.0143 -57.5458 -176.4511 179.2743 59.3986 -62.7491 51.7663 -68.1094 169.743 -67.8022 53.2717 172.4801 171.3434 -67.5827 51.6257 53.7773 174.8512 -65.9405 130.019 -51.8772 -107.9144 70.1894 9.3084 -172.5878 177.3579 -2.8551 -0.6123 179.1746 -0.1285 179.6169 180.08 -0.1747 179.606 -0.4229 -0.1416 179.8295 -179.6973 0.2847 0.0615 -179.9565 0.1141 -179.9198 -179.8571 0.109 0.0471 -179.9724 -179.9348 0.0457 -0.0025 179.9787 -179.9686 0.0126 -0.0772 179.9416 179.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511964 0.000000 2.508027 1.536856 0.000000 2.444957 1.515169 2.468874 0.000000 1.495811 2.469261 3.833882 2.902931 0.000000 1.493890 2.486238 2.936931 3.791509 2.440530 0.000000 3.583544 2.507752 3.430001 1.337385 3.693127 4.873421 0.000000 4.806847 3.885320 4.679357 2.477171 4.759147 6.196135 1.471935 0.000000 5.084645 4.529917 5.410592 3.044841 4.852599 6.565343 2.507019 1.405077 0.000000 6.034487 4.925597 5.513164 3.646128 6.048924 7.346097 2.485669 1.406664 2.427220 0.000000 6.457611 5.908837 6.702170 4.408477 6.181478 7.944308 3.784598 2.428916 1.397281 2.797037 0.000000 7.225877 6.215072 6.782797 4.840655 7.156001 8.597635 3.769753 2.429305 2.797285 1.396136 2.419774 0.000000 7.410494 6.633684 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3.420738 4.628066 3.863253 1.101581 2.670216 4.719422 5.676679 5.573759 7.012555 6.831989 8.045228 7.970980 3.756051 4.956760 4.713105 5.523743 3.914578 1.785254 0.000000 2.132506 2.707281 4.133012 2.514651 1.102326 3.399200 3.132200 3.947252 3.858355 5.290307 5.145233 6.287494 6.230855 3.072845 4.767415 4.343112 4.760320 2.655798 1.783281 1.769315 0.000000 2.128251 3.435226 3.960550 4.571403 2.620825 1.101836 5.674141 6.913044 7.106452 8.144004 8.453618 9.339093 9.479609 3.774342 3.808216 3.964114 5.040094 4.689108 3.016905 2.373186 3.627869 0.000000 2.196389 2.765132 3.261235 4.189286 2.823517 1.099321 5.063434 6.474026 7.006100 7.519958 8.402245 8.833044 9.225936 2.622126 2.847561 3.735354 4.209482 4.694236 2.711528 3.178965 3.834815 1.783599 0.000000 2.124689 2.786622 2.623046 4.108553 3.389109 1.101851 5.275108 6.581982 6.995050 7.670703 8.351971 8.922086 9.226841 3.254789 2.264457 2.584466 3.696979 4.268021 3.813258 3.618680 4.224650 1.766574 1.787707 0.000000 3.953471 2.756108 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3.415037 3.885964 2.155787 3.406310 1.088680 2.158993 7.121019 8.438911 7.908542 6.855655 5.980611 8.261363 9.058914 7.304905 10.283269 9.670826 9.786463 4.799375 4.974381 2.480625 4.306040 0.000000 8.454099 7.709592 8.350325 6.219550 8.228670 9.917527 5.367273 3.895487 3.409470 3.408848 2.159568 2.160066 1.087519 8.009254 9.380115 8.480796 7.900880 6.070843 8.553836 8.938922 7.215644 10.506911 10.299927 10.274345 5.897598 4.306563 4.305553 2.487467 2.486929 0.000000 2.0707179 0.3204209 0.2944661 -9.89910 -9.89897 -9.89777 -9.89696 -9.89671 -9.89496 -9.89396 -9.87765 -0.82815 -0.78219 -0.72601 -0.68753 -0.67473 -0.64623 -0.62586 -0.58210 -0.55500 -0.54320 -0.51044 -0.49199 -0.46224 -0.42594 -0.42047 -0.40400 -0.39816 -0.39221 -0.37764 -0.37328 -0.37035 -0.34555 -0.34368 -0.33999 -0.32427 -0.31951 -0.30940 -0.30455 -0.30337 -0.29649 -0.27965 -0.24926 -0.22444 -0.19827 -0.16393 -0.04896 -0.03140 0.00904 0.08385 0.09648 0.10094 0.10372 0.10909 0.11737 0.12491 0.13171 0.13563 0.13876 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158.13509999999997 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495954 0.000000 2.518547 1.551026 0.000000 2.462074 1.518900 2.496143 0.000000 1.480808 2.466969 3.844929 2.925202 0.000000 1.478444 2.497890 2.937044 3.808370 2.435348 0.000000 3.615912 2.552139 3.496189 1.362500 3.727379 4.926858 0.000000 4.888326 3.952048 4.765913 2.545383 4.846109 6.279876 1.478242 0.000000 5.323688 4.602950 5.281249 3.084874 5.327126 6.767961 2.554174 1.425335 0.000000 6.050999 5.042960 5.861700 3.791839 5.871160 7.386640 2.499104 1.423860 2.441330 0.000000 6.705945 6.008523 6.648540 4.491052 6.615179 8.160100 3.838220 2.465287 1.408958 2.815618 0.000000 7.301107 6.356144 7.122092 5.007834 7.065210 8.684189 3.806954 2.470982 2.824616 1.411371 2.443142 0.000000 7.589247 6.770739 7.467415 5.296637 7.393698 9.031379 4.336441 2.858976 2.453001 2.447421 1.416661 1.413546 0.000000 2.163270 1.123846 2.178058 2.157223 2.730763 2.847923 2.655672 4.133342 5.069352 4.965366 6.432072 6.354512 6.989494 0.000000 2.868132 2.216019 1.104043 3.471410 4.221955 2.714855 4.410079 5.755911 6.356360 6.770009 7.728956 8.076109 8.503601 2.498719 0.000000 2.726946 2.192937 1.105305 2.805153 4.128247 3.158932 3.981950 5.072577 5.292707 6.307087 6.622936 7.462290 7.605122 3.101748 1.794641 0.000000 3.461821 2.184482 1.103480 2.665253 4.642636 3.992360 3.313827 4.455694 5.050219 5.419027 6.342235 6.643114 7.047662 2.541809 1.784406 1.791636 0.000000 2.706776 2.208003 2.871497 1.100006 3.224416 4.078006 2.151273 2.840005 2.834447 4.238827 4.204222 5.259122 5.251940 3.108876 3.909873 2.740800 3.136791 0.000000 2.179211 2.820959 4.238537 3.429200 1.120417 2.766656 3.945309 5.132991 5.855258 5.946470 7.119019 7.198622 7.719702 2.615322 4.457628 4.758294 4.945555 3.998660 0.000000 2.121978 3.417676 4.636969 3.878400 1.104696 2.661048 4.746179 5.759192 6.074808 6.813595 7.304487 7.934016 8.156066 3.764583 4.925425 4.749445 5.535954 3.959413 1.801179 0.000000 2.126930 2.679535 4.137193 2.513071 1.102578 3.393575 3.119308 4.008683 4.400668 5.041536 5.625353 6.144509 6.399542 3.019673 4.746885 4.363503 4.766149 2.715712 1.795970 1.789524 0.000000 2.111164 3.435214 3.956631 4.570146 2.604330 1.104755 5.707217 6.979679 7.355365 8.115232 8.710626 9.365264 9.636293 3.820271 3.763366 4.001055 5.034844 4.687107 3.011448 2.346839 3.614358 0.000000 2.182048 2.817048 3.299108 4.243743 2.813175 1.120559 5.156170 6.587029 7.276081 7.540121 8.670244 8.896914 9.405595 2.713157 2.848668 3.818103 4.220776 4.750773 2.681826 3.158326 3.823017 1.797217 0.000000 2.135628 2.794741 2.613700 4.124571 3.394685 1.101908 5.327023 6.664681 7.073162 7.825457 8.468852 9.110466 9.401392 3.291088 2.195715 2.639025 3.686377 4.283873 3.811980 3.625260 4.233270 1.779359 1.801533 0.000000 3.908160 2.750023 3.711623 2.112296 3.944717 5.040615 1.101485 2.186683 3.497018 2.645491 4.651945 4.055580 4.883443 2.381406 4.432701 4.444480 3.455163 3.106642 3.851857 5.029043 3.510931 5.886265 5.026194 5.500544 0.000000 4.805150 4.261106 4.843271 2.803703 4.945321 6.228055 2.793961 2.187372 1.095673 3.439709 2.167423 3.920210 3.439989 4.944731 5.935409 4.656113 4.763550 2.185711 5.651645 5.588939 4.078807 6.748213 6.875402 6.458004 3.872100 0.000000 6.138100 5.058411 5.902713 4.053494 5.929933 7.362019 2.691201 2.179075 3.436431 1.097478 3.913094 2.175146 3.439733 4.738463 6.688533 6.519863 5.426827 4.732079 5.805403 6.931130 5.224976 8.141123 7.350945 7.840813 2.365541 4.349226 0.000000 7.243827 6.671824 7.231057 5.166098 7.185492 8.689706 4.723128 3.454617 2.172070 3.911724 1.096110 3.436914 2.179827 7.220657 8.330512 7.050090 6.979172 4.671712 7.803826 7.765518 6.191038 9.165891 9.303105 8.946632 5.622611 2.488953 5.009202 0.000000 8.199787 7.217956 7.988832 5.947899 7.907156 9.546316 4.674285 3.459359 3.920508 2.175657 3.438957 1.095906 2.179626 7.092976 8.892611 8.406509 7.456372 6.288410 7.928627 8.792309 7.010773 10.245857 9.671744 10.000973 4.726264 5.016113 2.500860 4.346115 0.000000 8.650601 7.858317 8.529573 6.375678 8.422521 10.101056 5.432029 3.954613 3.445267 3.442205 2.184531 2.182739 1.095640 8.084655 9.573617 8.629127 8.088665 6.275555 8.755741 9.144413 7.403572 10.681312 10.491250 10.466830 5.957705 4.342141 4.346560 2.513640 2.516257 0.000000 2.0699607 0.2974145 0.2929872 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= 162 162 162 162 162 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 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= 6328 NPrTT= 31699 LenC2= 5786 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.94D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.204430404905 -521.300887634995 -0.096457230090 -521.450630040252 -0.149742405257 -521.448189055352 0.002440984901 -521.455133692699 -0.006944637348 -521.455493340546 -0.000359647847 -521.455502731410 -0.000009390865 -521.455504843058 -0.000002111648 -521.455624818241 -0.000119975183 -521.455624994827 -0.000000176586 -521.455625021019 -0.000000026192 -521.455625127128 -0.000000106109 -521.455625129127 -0.000000001999 -521.455625129232 -0.000000000105 -521.455625129242 -0.000000000010 -521.455625129244 -0.000000000002 -521.455625129 16 5.190635294732e+02 -2.690018900607e+03 9.096674104274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48771109e-01 -1.09490757e-01 3.52755362e-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 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 1 1 1 -0.004761833 -0.001998284 0.016021011 -0.000673752 0.007821696 -0.009553825 -0.003424876 -0.003688037 -0.001858832 -0.022918366 0.001631581 0.001862200 0.002685666 0.002514840 -0.016296299 0.004170675 0.002822117 -0.016757793 0.019626585 -0.001064684 0.005952258 -0.008889253 -0.003814157 0.004090694 -0.002079568 0.004417840 -0.004691974 0.001255946 -0.002087966 0.004331237 0.000894436 0.008571027 -0.006110825 0.007486127 -0.007236552 0.003010385 0.010253192 0.001402314 -0.002225837 0.001438001 0.001682000 -0.000938696 -0.006216565 -0.003089868 0.002308193 0.000504413 0.003280444 -0.003948103 0.003775452 -0.002945182 0.001934905 0.002030999 0.000902223 -0.003790201 -0.001823135 -0.003989073 0.010268086 -0.002581016 0.001197613 -0.000167987 0.001083323 -0.001063722 0.000988786 0.000157599 0.002411809 0.000314283 -0.000265427 -0.003278337 0.010796627 -0.001255248 -0.001427693 0.000711323 -0.005096882 -0.003882998 0.003061510 -0.003869860 0.003196677 -0.000229072 -0.002128683 -0.004562634 0.002922969 0.001399001 0.004323205 -0.002229323 0.003763532 -0.003234681 0.001261939 0.005459519 0.001188482 -0.001037641 0.022918366 0.005892136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.463498994755 -521.463519442671 -0.000020447916 -521.463519213508 0.000000229162 -521.463519602170 -0.000000388662 -521.463519607371 -0.000000005201 -521.463519612626 -0.000000005256 -521.463519612823 -0.000000000196 -521.463519612832 -0.000000000009 -521.463519612839 -0.000000000007 -521.463519613 9 5.186120008609e+02 -2.674044951939e+03 9.019015077437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -13.985245 -9.930085 -9.914911 -9.905593 -9.904859 -9.904547 -9.903919 -9.902724 -9.902334 -9.901869 -9.901492 -9.898841 -9.882747 -0.831714 -0.776033 -0.722235 -0.686421 -0.672170 -0.645017 -0.625698 -0.582232 -0.556447 -0.541853 -0.509792 -0.488727 -0.460528 -0.429033 -0.418746 -0.407291 -0.399177 -0.387585 -0.378040 -0.371583 -0.367355 -0.343002 -0.338436 -0.334168 -0.329605 -0.321225 -0.311831 -0.307743 -0.303325 -0.293666 -0.286715 -0.260003 -0.224280 -0.193272 -0.158239 -0.062508 -0.034823 0.016322 0.082518 0.097694 0.099855 0.107223 0.108176 0.114448 0.117751 0.129271 0.131838 0.135530 0.141022 0.151030 0.156063 0.163640 0.169602 0.173259 0.174985 0.187835 0.193519 0.195663 0.212106 0.220338 0.225086 0.237062 0.243074 0.252480 0.259144 0.262043 0.274475 0.283678 0.285427 0.297931 0.311187 0.326099 0.327817 0.333079 0.337474 0.349645 0.354096 0.359264 0.369457 0.378726 0.381205 0.385889 0.395963 0.402373 0.404963 0.417782 0.424961 0.433573 0.443697 0.459543 0.461457 0.475804 0.486770 0.502987 0.521089 0.534229 0.559969 0.573353 0.592070 0.599736 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.15943 0.83091 0.83400 0.74362 0.89463 0.95611 1.14860 0.05187 0.13966 0.34242 1.17440 0.81405 0.73275 0.58584 0.84855 0.82132 0.90954 0.04709 0.01748 0.12806 1.17426 0.81428 0.72557 0.70039 0.91821 0.89666 0.89077 0.22664 0.21440 0.18450 1.17445 0.81395 0.75318 0.51165 0.90631 0.80151 0.87017 0.01104 0.21114 0.14259 1.17429 0.81431 0.73359 0.69453 0.94494 0.87179 0.85820 0.22099 0.15948 0.15221 1.17429 0.81433 0.73351 0.69181 0.79918 0.94073 0.93660 0.09314 0.22253 0.22420 1.17440 0.81399 0.75369 0.53176 0.91136 0.81577 0.88258 0.04561 0.23580 0.19841 1.17440 0.81396 0.76026 0.40723 0.91080 0.81025 0.87139 -0.11944 0.04447 -0.16888 1.17437 0.81402 0.75096 0.56014 0.92799 0.80961 0.87538 0.11679 0.20356 0.16832 1.17440 0.81405 0.75267 0.55073 0.91945 0.81211 0.87692 0.07241 0.23564 0.19759 1.17442 0.81411 0.75496 0.52548 0.91478 0.80904 0.87947 -0.01804 0.21734 0.16275 1.17441 0.81414 0.75450 0.52923 0.92555 0.80519 0.87414 0.06652 0.17800 0.11586 1.17442 0.81417 0.75549 0.52935 0.93405 0.80421 0.86296 0.13974 0.17049 0.06139 0.51250 0.30597 0.51269 0.26302 0.50830 0.26559 0.50962 0.25762 0.51459 0.23425 0.50856 0.30831 0.51366 0.26796 0.51291 0.23500 0.51302 0.26802 0.50898 0.30588 0.51580 0.24249 0.51567 0.25997 0.51777 0.25577 0.51639 0.25655 0.51627 0.25989 0.51638 0.25883 0.51592 0.25612 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 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 H H H -0.101249 -0.079067 -0.745668 -0.195994 -0.624349 -0.630327 -0.363377 0.495565 -0.401155 -0.405960 -0.234324 -0.237540 -0.246283 0.181538 0.224284 0.226116 0.232757 0.251159 0.183134 0.218374 0.252082 0.218957 0.185144 0.241711 0.224358 0.226464 0.227065 0.223840 0.224787 0.227957 0.00000 -2.03095702e-01 -1.47054048e-01 2.55573252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5162 -0.3738 0.6496 0.9100 -70.6938 -80.6169 -77.4256 1.8102 -1.6674 -3.6679 5.5517 -4.3715 -1.1802 1.8102 -1.6674 -3.6679 51.7592 3.5332 -2.4757 4.6230 2.9626 7.0818 19.1895 -0.4745 1.9052 -16.8672 -4103.0455 -484.0811 -418.5729 24.0958 38.2060 -4.1893 -14.6715 41.2616 -36.0154 -829.1792 -807.2132 -146.0843 -33.4050 2.7982 9.7419 0 -521.4635196 4.479E-9 3.882E-5 4.1275296,-3.2501164,-0.8774132,1.3458104,-1.2396589,-2.7270269 C01 [X(C12H17N1)] -0.2030957 -0.147054 0.2555733 @ -0.000000641 0.000020343 -0.000005869 0.000098181 0.000010614 0.000004310 -0.000040905 -0.000030433 -0.000049578 -0.000242750 -0.000007567 0.000052788 0.000034220 0.000067026 -0.000072085 -0.000025144 0.000005100 -0.000066330 0.000116604 -0.000009936 -0.000008860 -0.000048043 -0.000039176 0.000033341 0.000075237 0.000022764 -0.000051870 -0.000004646 0.000017133 -0.000019828 -0.000054608 -0.000001135 -0.000005634 0.000011546 -0.000014213 -0.000008761 0.000014498 -0.000006241 0.000009939 -0.000002134 0.000006611 0.000020340 0.000002747 0.000006028 0.000015105 0.000002244 0.000005609 0.000011892 0.000004540 0.000000085 0.000022512 0.000026564 0.000004253 0.000000618 -0.000001874 -0.000019937 0.000043685 -0.000003767 -0.000010540 -0.000000936 0.000009679 -0.000017124 0.000001612 0.000020687 0.000006418 0.000011889 -0.000003424 -0.000006492 0.000041268 0.000005306 0.000005094 0.000018885 -0.000022722 0.000009645 0.000010196 0.000028514 0.000000665 -0.000000417 -0.000007095 0.000000402 0.000012440 -0.000002324 -0.000012059 -0.000018946 0.000002780 0.000005698 0.000006652 0.000006729 -0.000018636 -0.000008360 158.13509999999997 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000182164 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25657.inp" -scrdir="/scratch/" chk=000182164-Freq.chk nprocshared=4 mem=3GB #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 000182164 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 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 1 1 1 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 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 2 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 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| 0.000223 0.000056 0.047686 0.019719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.056552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.0679344133 164 380 164 48 48 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 0 158.13509999999997 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495953 0.000000 2.518546 1.551027 0.000000 2.462074 1.518900 2.496143 0.000000 1.480809 2.466967 3.844928 2.925201 0.000000 1.478444 2.497889 2.937044 3.808369 2.435348 0.000000 3.615912 2.552139 3.496189 1.362500 3.727378 4.926857 0.000000 4.888326 3.952049 4.765914 2.545383 4.846109 6.279876 1.478243 0.000000 5.323687 4.602950 5.281249 3.084874 5.327125 6.767961 2.554174 1.425335 0.000000 6.050999 5.042960 5.861700 3.791840 5.871160 7.386639 2.499104 1.423860 2.441330 0.000000 6.705945 6.008523 6.648540 4.491052 6.615179 8.160100 3.838220 2.465287 1.408958 2.815618 0.000000 7.301107 6.356144 7.122093 5.007835 7.065210 8.684189 3.806954 2.470982 2.824616 1.411371 2.443143 0.000000 7.589248 6.770740 7.467415 5.296637 7.393698 9.031379 4.336441 2.858976 2.453002 2.447421 1.416661 1.413546 0.000000 2.163269 1.123845 2.178058 2.157222 2.730762 2.847922 2.655673 4.133343 5.069352 4.965367 6.432073 6.354513 6.989495 0.000000 2.868132 2.216020 1.104043 3.471410 4.221954 2.714854 4.410079 5.755912 6.356360 6.770008 7.728956 8.076109 8.503601 2.498718 0.000000 2.726945 2.192937 1.105304 2.805152 4.128246 3.158932 3.981949 5.072577 5.292706 6.307087 6.622936 7.462290 7.605123 3.101747 1.794641 0.000000 3.461821 2.184482 1.103481 2.665252 4.642635 3.992360 3.313826 4.455694 5.050219 5.419027 6.342235 6.643114 7.047662 2.541808 1.784406 1.791636 0.000000 2.706775 2.208003 2.871497 1.100006 3.224416 4.078005 2.151273 2.840006 2.834447 4.238827 4.204222 5.259123 5.251941 3.108876 3.909873 2.740800 3.136791 0.000000 2.179211 2.820958 4.238537 3.429200 1.120416 2.766656 3.945310 5.132992 5.855258 5.946471 7.119019 7.198622 7.719702 2.615321 4.457628 4.758294 4.945555 3.998660 0.000000 2.121978 3.417675 4.636969 3.878401 1.104697 2.661048 4.746179 5.759193 6.074808 6.813596 7.304487 7.934017 8.156067 3.764583 4.925425 4.749445 5.535954 3.959413 1.801179 0.000000 2.126931 2.679535 4.137193 2.513072 1.102578 3.393575 3.119308 4.008684 4.400668 5.041536 5.625353 6.144509 6.399542 3.019673 4.746885 4.363503 4.766149 2.715712 1.795969 1.789525 0.000000 2.111163 3.435213 3.956630 4.570145 2.604329 1.104755 5.707217 6.979679 7.355364 8.115232 8.710625 9.365264 9.636293 3.820270 3.763366 4.001054 5.034844 4.687106 3.011447 2.346838 3.614358 0.000000 2.182048 2.817047 3.299107 4.243742 2.813175 1.120558 5.156170 6.587029 7.276081 7.540121 8.670244 8.896913 9.405595 2.713157 2.848667 3.818103 4.220776 4.750772 2.681825 3.158326 3.823017 1.797217 0.000000 2.135628 2.794741 2.613699 4.124571 3.394685 1.101908 5.327023 6.664682 7.073162 7.825457 8.468852 9.110466 9.401392 3.291088 2.195715 2.639025 3.686378 4.283872 3.811980 3.625260 4.233270 1.779359 1.801532 0.000000 3.908160 2.750023 3.711623 2.112296 3.944717 5.040615 1.101485 2.186684 3.497018 2.645491 4.651945 4.055581 4.883443 2.381406 4.432701 4.444479 3.455163 3.106643 3.851857 5.029043 3.510931 5.886265 5.026194 5.500544 0.000000 4.805150 4.261106 4.843272 2.803703 4.945321 6.228055 2.793961 2.187372 1.095673 3.439709 2.167423 3.920210 3.439989 4.944731 5.935410 4.656113 4.763550 2.185711 5.651646 5.588939 4.078807 6.748213 6.875401 6.458004 3.872099 0.000000 6.138100 5.058412 5.902714 4.053494 5.929933 7.362018 2.691202 2.179076 3.436431 1.097479 3.913095 2.175147 3.439734 4.738463 6.688533 6.519863 5.426827 4.732079 5.805404 6.931130 5.224976 8.141123 7.350945 7.840813 2.365541 4.349227 0.000000 7.243827 6.671825 7.231057 5.166099 7.185492 8.689706 4.723128 3.454616 2.172070 3.911724 1.096110 3.436914 2.179827 7.220658 8.330513 7.050090 6.979172 4.671712 7.803826 7.765519 6.191038 9.165891 9.303105 8.946632 5.622611 2.488953 5.009203 0.000000 8.199787 7.217956 7.988832 5.947899 7.907155 9.546315 4.674285 3.459358 3.920508 2.175657 3.438958 1.095905 2.179626 7.092976 8.892611 8.406508 7.456372 6.288410 7.928627 8.792310 7.010773 10.245857 9.671744 10.000972 4.726263 5.016113 2.500860 4.346115 0.000000 8.650601 7.858317 8.529574 6.375679 8.422521 10.101056 5.432029 3.954613 3.445267 3.442205 2.184532 2.182739 1.095640 8.084655 9.573617 8.629127 8.088665 6.275556 8.755742 9.144414 7.403573 10.681312 10.491250 10.466830 5.957705 4.342141 4.346561 2.513640 2.516257 0.000000 C12H17N 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 0 158.13509999999997 AuxInfo=1/0/N:3,5,6,13,11,12,9,10,4,7,2,8,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:30NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s4;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0699610 0.2974145 0.2929872 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= 6328 NPrTT= 31699 LenC2= 5786 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.94D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.226878883488 -521.315687092478 -0.088808208990 -521.457016331127 -0.141329238649 -521.455032066782 0.001984264345 -521.462856586164 -0.007824519382 -521.463453479496 -0.000596893332 -521.463466644188 -0.000013164693 -521.463468269873 -0.000001625684 -521.463494584104 -0.000026314231 -521.463494638203 -0.000000054100 -521.463494674618 -0.000000036415 -521.463494728640 -0.000000054022 -521.463494730753 -0.000000002113 -521.463494730839 -0.000000000086 -521.463494730859 -0.000000000021 -521.463494730848 0.000000000011 -521.463494731 16 5.186120527267e+02 -2.674045230558e+03 9.019017486867e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 13530 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= 5.99D-15 1.08D-09 XBig12= 4.70D+02 1.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 1.01D+02 2.33D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 3.25D-01 6.56D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 5.15D-05 9.43D-04. 44 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 8.80D-09 8.59D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 7.66D-13 8.13D-08. 1 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 3.66D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.175 -8.138 92.178 -4.882 -7.575 122.261 373.834 -17.904 137.924 -23.519 -25.181 246.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238.400S 2017-10-26T14:14:53.000+02:00 -13.98526 -9.93009 -9.91490 -9.90559 -9.90485 -9.90454 -9.90391 -9.90272 -9.90233 -9.90185 -9.90149 -9.89884 -9.88275 -0.83172 -0.77603 -0.72223 -0.68642 -0.67216 -0.64502 -0.62570 -0.58223 -0.55644 -0.54185 -0.50979 -0.48873 -0.46053 -0.42903 -0.41874 -0.40729 -0.39918 -0.38758 -0.37804 -0.37158 -0.36735 -0.34300 -0.33844 -0.33417 -0.32960 -0.32122 -0.31183 -0.30774 -0.30332 -0.29366 -0.28671 -0.25999 -0.22427 -0.19327 -0.15825 -0.06250 -0.03482 0.01632 0.08252 0.09769 0.09986 0.10722 0.10818 0.11445 0.11776 0.12927 0.13185 0.13553 0.14103 0.15103 0.15606 0.16364 0.16961 0.17327 0.17499 0.18784 0.19352 0.19566 0.21211 0.22035 0.22510 0.23708 0.24309 0.25248 0.25916 0.26206 0.27450 0.28372 0.28543 0.29794 0.31122 0.32611 0.32782 0.33310 0.33748 0.34965 0.35410 0.35927 0.36946 0.37873 0.38122 0.38590 0.39596 0.40237 0.40497 0.41780 0.42496 0.43357 0.44369 0.45955 0.46144 0.47580 0.48679 0.50297 0.52108 0.53421 0.55994 0.57335 0.59205 0.59974 0.62188 0.64751 0.66851 0.68341 0.70443 0.73969 0.78178 0.81280 0.85236 0.86148 0.88923 0.91639 0.91849 0.94341 0.94934 0.97248 0.97935 0.99528 1.03680 1.04380 1.09083 1.09514 1.10283 1.11379 1.12692 1.13541 1.15251 1.15829 1.18380 1.21993 1.25366 1.27379 1.30337 1.32712 1.37157 1.47112 1.50164 1.54998 22.31143 22.48471 22.53072 22.55678 22.56909 22.60703 22.61544 22.64587 22.66948 22.69450 22.76161 22.78316 31.53084 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 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 H H H -0.101256 -0.079322 -0.745645 -0.195829 -0.624322 -0.630205 -0.363452 0.495700 -0.401210 -0.405934 -0.234326 -0.237530 -0.246336 0.181578 0.224274 0.226124 0.232759 0.251141 0.183119 0.218367 0.252070 0.218939 0.185130 0.241687 0.224384 0.226460 0.227043 0.223829 0.224786 0.227977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.101256 0.102257 -0.062488 0.055312 0.029234 0.015551 -0.139068 0.495700 -0.174750 -0.178891 -0.010497 -0.012744 -0.018359 0.00000 -2.06983000e-01 4.86817909e-02 -2.88242316e-01 2.21175092e+02 -8.13839560e+00 9.21775810e+01 -4.88245767e+00 -7.57487437e+00 1.22261198e+02 -9.4816 -5.5674 -0.0007 -0.0007 -0.0006 10.5669 27.7338 51.1139 58.2805 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 27.7061 51.0928 58.2290 98.0078 106.7624 202.4579 209.8503 221.3787 241.7406 254.5480 276.2557 325.7317 353.0069 386.2735 404.0325 437.0306 467.7455 527.6820 531.1874 597.2389 616.5522 697.4990 751.2727 768.6868 835.3082 846.3958 870.6060 901.6818 923.0438 969.4608 976.2814 985.6084 988.5162 998.0803 1026.2855 1029.1990 1060.5833 1068.1475 1081.8838 1091.4332 1132.4015 1144.5769 1171.6112 1189.5072 1211.7045 1222.8009 1246.8243 1257.6244 1291.0846 1306.0107 1323.3769 1345.9748 1375.7107 1385.9535 1414.9914 1439.3103 1440.2636 1458.2407 1466.4065 1471.4034 1477.1063 1483.4942 1485.0158 1491.0184 1584.1525 1611.9533 1663.6171 2813.0992 2844.6123 2859.8649 2986.6608 3027.0386 3032.4997 3072.7915 3083.3752 3088.9173 3091.8514 3095.1542 3096.0288 3115.8580 3124.1547 3137.1757 3147.5712 3163.8207 3.3538 3.4296 2.9097 3.1622 3.6460 1.3469 1.2763 1.3227 2.2644 1.9355 2.3258 2.2930 3.4257 2.0845 2.7811 2.2355 2.9990 3.0538 3.1680 4.8958 6.4132 1.7196 2.7164 1.9978 3.7930 1.3197 1.7702 1.7618 1.5609 1.8741 1.4032 1.2400 5.6825 1.2492 2.1900 1.5167 1.7185 2.1658 1.5982 1.4929 1.5737 1.9940 1.0622 1.1212 2.2454 2.0742 1.9471 2.0035 1.4181 1.3220 1.4148 1.4360 1.2277 5.2739 1.1381 1.3934 1.7167 1.0481 1.0512 1.0581 1.0673 1.0621 2.1905 1.0531 5.8115 5.9991 6.3106 1.0807 1.0577 1.0576 1.0351 1.0725 1.0726 1.0904 1.1005 1.0997 1.0985 1.0958 1.0922 1.0867 1.0858 1.0912 1.0958 1.1015 0.0015 0.0053 0.0058 0.0179 0.0245 0.0325 0.0331 0.0382 0.0780 0.0739 0.1046 0.1433 0.2515 0.1833 0.2675 0.2516 0.3866 0.5010 0.5267 1.0289 1.4364 0.4929 0.9033 0.6955 1.5593 0.5570 0.7905 0.8439 0.7835 1.0378 0.7880 0.7097 3.2716 0.7332 1.3590 0.9466 1.1389 1.4559 1.1021 1.0478 1.1889 1.5391 0.8591 0.9347 1.9424 1.8274 1.7834 1.8670 1.3927 1.3286 1.4599 1.5328 1.3690 5.9687 1.3426 1.7007 2.0981 1.3131 1.3318 1.3497 1.3720 1.3771 2.8461 1.3794 8.5927 9.1842 10.2903 5.0387 5.0426 5.0965 5.4401 5.7900 5.8113 6.0661 6.1643 6.1822 6.1871 6.1853 6.1682 6.2161 6.2443 6.3278 6.3966 6.4960 0.0461 0.8346 0.9030 0.3652 0.0365 1.0360 0.4765 0.1216 0.3495 0.2072 5.0381 0.6865 5.0914 0.5484 0.0134 0.2646 2.7720 5.5479 9.3995 4.4845 0.0675 44.6557 23.9101 45.0737 2.7195 0.1748 0.1963 19.8540 0.7447 29.6711 0.4746 23.2156 0.1032 18.4553 5.1557 15.9920 38.1652 7.9319 8.6678 21.3154 19.5469 9.4264 0.0507 0.2966 12.7653 0.4912 16.2637 2.3954 7.0020 10.7901 12.9722 16.0743 16.9180 4.6541 2.2469 11.7340 10.5002 8.0842 9.8194 23.3129 2.2305 11.6307 20.8407 14.6914 1.9912 10.4227 0.7475 57.2587 71.4455 217.3758 29.2972 30.8408 55.9653 15.7899 30.0224 30.2214 57.1077 27.7854 22.9148 11.5348 0.5636 13.8667 45.3402 25.8337 7 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 1 1 1 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