Gaussian 09 GINC-KIMIK2025 CBGUSER 000232036 EM64L-G09RevD.01 14-Dec-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23950.inp" -scrdir="/scratch/" chk=000232036.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 000232036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 7 4 5 6 7 8 9 15 16 17 18 19 20 10 21 11 22 12 23 12 24 25 14 26 27 28 29 30 1.3778 1.4628 1.2072 1.5261 1.535 1.5344 1.5448 1.4062 1.4007 1.0993 1.0955 1.0962 1.0953 1.0998 1.0974 1.3951 1.0937 1.3996 1.0889 1.3994 1.0887 1.3964 1.0888 1.0879 1.5146 1.1048 1.1047 1.096 1.1013 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 1 1 2 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 14 14 26 13 13 13 28 28 29 1 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 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 14 26 27 26 27 27 28 29 30 29 30 30 117.9966 109.2987 113.5721 107.747 109.8785 110.3287 105.9373 119.1041 121.8551 119.0205 111.4687 111.7618 110.9279 107.0942 107.5464 107.831 111.6223 111.4171 111.4266 108.3678 107.2373 106.528 121.3933 110.4333 128.1724 120.5453 119.7106 119.7441 120.331 120.7884 118.8806 120.1522 119.8842 119.9636 120.3607 119.6315 120.0078 119.5894 120.1573 120.2534 109.8502 100.8925 108.5396 113.3571 112.5507 110.9405 111.5061 110.9919 111.7609 107.4084 107.8899 107.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 8 8 23 23 9 9 24 24 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 3 14 26 27 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 28 29 30 28 29 30 28 29 30 2.4397 -177.9055 77.8339 -162.2514 -45.6096 68.7114 -109.6317 -168.2056 13.4513 -51.1928 130.4642 -61.7025 178.4897 58.1147 173.0457 53.2379 -67.1371 56.6012 -63.2066 176.4184 -62.2919 59.0126 177.8418 60.4724 -178.2231 -59.3939 179.6445 -59.051 59.7782 84.5803 -95.7945 -34.67 144.9551 -153.5451 26.08 -178.7126 1.3608 -0.3221 179.7514 178.6792 -1.2963 0.3348 -179.6407 0.1116 -179.907 -179.9619 0.0195 -0.1386 179.8252 179.8373 -0.1988 0.0891 -179.9027 -179.8922 0.1159 -0.0759 179.9159 179.9604 -0.0478 172.9546 -67.3348 52.104 60.9464 -179.343 -59.9042 -65.9849 53.7258 173.1645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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= 6786 NPrTT= 34272 LenC2= 6436 LenP2D= 21840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.09D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00297 0.00323 0.00523 0.00569 0.00848 0.01494 0.01945 0.02037 0.02078 0.02087 0.02111 0.02112 0.02121 0.02126 0.02151 0.04481 0.04869 0.05090 0.05414 0.05428 0.05569 0.05658 0.05690 0.05704 0.05850 0.06163 0.08342 0.11686 0.13775 0.13887 0.15165 0.15970 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16071 0.16181 0.16380 0.16876 0.21987 0.21999 0.22017 0.23282 0.23772 0.24994 0.26383 0.26932 0.28677 0.29511 0.30843 0.32369 0.33152 0.33215 0.33439 0.33595 0.33799 0.33951 0.33997 0.34078 0.34141 0.34180 0.34229 0.34330 0.34736 0.34956 0.34981 0.35080 0.36692 0.38187 0.41858 0.42285 0.45703 0.45801 0.46034 0.48530 0.51618 0.88696 RFO step: Lambda=-4.17254810D-07. 1 2 3 0.00183388 0.00000178 0.00000000 0.00000116 0.00000023 0.00000023 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.64228 2.83056 2.36661 2.94109 2.94298 2.92585 2.92790 2.68741 2.67895 2.07930 2.08826 2.08764 2.08690 2.08275 2.08644 2.66636 2.06960 2.67274 2.06653 2.67308 2.07135 2.66792 2.07126 2.07071 2.89317 2.08220 2.08653 2.09008 2.08357 2.08564 2.03159 1.91664 1.96765 1.86534 1.90132 1.93990 1.87290 2.09435 2.12732 2.06149 1.95569 1.92866 1.90516 1.88383 1.89559 1.89363 1.92619 1.95089 1.91674 1.91038 1.88460 1.87316 2.13867 1.95758 2.18687 2.11201 2.08639 2.08472 2.11113 2.09861 2.07344 2.10007 2.08841 2.09471 2.10120 2.08677 2.09522 2.08040 2.10141 2.10137 1.93521 1.80517 1.89120 1.95955 1.94171 1.92549 1.91367 1.93268 1.93844 1.88856 1.88894 1.90031 0.04618 -3.08417 1.46304 -2.71631 -0.67264 0.97747 -2.15618 3.10102 -0.03263 -1.12857 2.02096 -1.01676 -3.11835 1.08368 3.10367 1.00208 -1.07907 1.04359 -1.05800 -3.13915 -1.04786 1.08258 -3.12361 1.08434 -3.06840 -0.99140 -3.09699 -0.96654 1.11045 1.46372 -1.66625 -0.62741 2.52580 -2.70460 0.44860 -3.12243 0.03215 0.01151 -3.11709 3.12137 -0.02189 -0.01242 3.12750 -0.00334 3.14012 3.12527 -0.01445 0.00519 -3.13933 -3.13476 0.00391 -0.00418 3.14120 3.13554 -0.00226 0.00328 3.14108 -3.13538 0.00243 3.06560 -1.13485 0.97880 1.05602 3.13875 -1.03078 -1.11157 0.97117 3.08482 0.00002 -0.00012 0.00012 -0.00007 -0.00012 -0.00009 0.00012 -0.00008 0.00003 0.00002 0.00005 0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00001 -0.00007 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00016 -0.00002 0.00002 0.00003 0.00005 -0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00011 -0.00009 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00008 0.00020 0.00004 0.00007 0.00005 0.00003 0.00003 0.00001 0.00004 0.00002 0.00006 0.00000 0.00005 0.00001 0.00006 0.00002 0.00005 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00004 -0.00006 0.00003 0.00007 0.00006 -0.00012 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00010 0.00001 -0.00001 -0.00004 -0.00009 0.00002 0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00006 0.00009 0.00002 -0.00002 -0.00003 0.00001 -0.00007 -0.00006 0.00002 -0.00044 -0.00040 -0.00046 -0.00007 0.00019 -0.00002 0.00024 0.00006 0.00032 -0.00020 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 -0.00022 -0.00022 -0.00023 -0.00075 -0.00072 -0.00069 -0.00076 -0.00073 -0.00071 -0.00086 -0.00083 -0.00080 0.00041 0.00050 0.00050 0.00059 0.00049 0.00058 0.00014 -0.00006 -0.00011 -0.00030 -0.00009 -0.00018 0.00016 0.00007 -0.00002 -0.00004 0.00017 0.00015 -0.00008 -0.00012 0.00000 -0.00003 0.00010 0.00007 0.00012 0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00012 -0.00009 -0.00017 -0.00019 -0.00016 -0.00024 -0.00010 -0.00007 -0.00015 -0.00004 -0.00027 0.00010 -0.00020 -0.00041 -0.00036 0.00058 -0.00014 0.00008 0.00005 0.00015 0.00008 0.00014 -0.00006 0.00008 -0.00005 0.00002 -0.00013 0.00005 -0.00006 0.00003 0.00004 0.00002 0.00002 0.00002 -0.00002 0.00010 -0.00005 0.00004 0.00015 -0.00053 0.00049 0.00028 -0.00024 0.00035 -0.00043 -0.00050 0.00020 -0.00013 -0.00007 0.00008 -0.00008 0.00014 -0.00005 0.00001 -0.00011 -0.00040 0.00019 -0.00014 0.00007 0.00034 -0.00004 0.00050 -0.00037 -0.00013 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00008 0.00003 -0.00008 0.00005 -0.00001 -0.00009 0.00010 -0.00005 -0.00003 0.00008 0.00020 0.00017 0.00020 -0.00018 0.00007 -0.00045 -0.00024 0.00014 -0.00014 0.00016 0.00015 -0.00005 0.00146 0.00153 -0.00099 -0.00100 -0.00134 -0.00255 -0.00269 -0.00156 -0.00170 -0.00217 -0.00231 -0.00152 -0.00145 -0.00136 -0.00243 -0.00236 -0.00226 -0.00178 -0.00171 -0.00161 0.00171 0.00165 0.00163 0.00278 0.00271 0.00269 0.00217 0.00210 0.00208 0.00034 0.00040 0.00014 0.00020 0.00026 0.00033 -0.00052 -0.00017 -0.00038 -0.00003 0.00018 0.00094 0.00004 0.00080 0.00041 0.00030 0.00006 -0.00005 0.00029 0.00037 -0.00046 -0.00038 -0.00008 0.00002 0.00003 0.00013 -0.00027 -0.00037 -0.00035 -0.00045 -0.00132 -0.00119 -0.00126 -0.00155 -0.00143 -0.00149 -0.00089 -0.00076 -0.00083 -0.00003 -0.00033 0.00008 -0.00016 -0.00046 -0.00029 0.00078 -0.00010 0.00015 0.00010 0.00018 0.00011 0.00015 -0.00003 0.00010 0.00001 0.00002 -0.00007 0.00006 0.00000 0.00005 0.00009 0.00004 0.00004 0.00004 -0.00003 0.00012 -0.00004 0.00007 0.00018 -0.00057 0.00043 0.00031 -0.00017 0.00041 -0.00055 -0.00048 0.00023 -0.00013 -0.00009 0.00010 -0.00008 0.00017 -0.00006 -0.00002 -0.00012 -0.00029 0.00020 -0.00015 0.00002 0.00025 -0.00002 0.00055 -0.00043 -0.00011 0.00006 -0.00004 -0.00002 0.00007 0.00005 -0.00011 0.00004 -0.00008 0.00004 -0.00001 -0.00009 0.00010 -0.00006 -0.00003 0.00009 0.00025 0.00021 0.00020 -0.00019 0.00006 -0.00050 -0.00015 0.00016 -0.00016 0.00012 0.00015 -0.00012 0.00140 0.00155 -0.00143 -0.00141 -0.00179 -0.00262 -0.00250 -0.00158 -0.00146 -0.00210 -0.00199 -0.00172 -0.00165 -0.00156 -0.00265 -0.00259 -0.00250 -0.00199 -0.00193 -0.00184 0.00097 0.00093 0.00094 0.00201 0.00198 0.00198 0.00131 0.00127 0.00128 0.00074 0.00090 0.00064 0.00079 0.00075 0.00090 -0.00038 -0.00022 -0.00049 -0.00033 0.00008 0.00076 0.00020 0.00087 0.00038 0.00026 0.00023 0.00010 0.00021 0.00025 -0.00046 -0.00042 0.00003 0.00009 0.00016 0.00022 -0.00032 -0.00038 -0.00036 -0.00042 -0.00144 -0.00128 -0.00143 -0.00174 -0.00158 -0.00173 -0.00098 -0.00082 -0.00097 2.64225 2.83023 2.36669 2.94093 2.94252 2.92557 2.92868 2.68731 2.67910 2.07940 2.08844 2.08775 2.08705 2.08272 2.08654 2.66637 2.06961 2.67266 2.06659 2.67308 2.07140 2.66802 2.07131 2.07075 2.89321 2.08218 2.08665 2.09004 2.08365 2.08583 2.03101 1.91707 1.96796 1.86516 1.90172 1.93935 1.87242 2.09457 2.12719 2.06139 1.95579 1.92858 1.90533 1.88377 1.89557 1.89351 1.92590 1.95109 1.91659 1.91041 1.88484 1.87314 2.13922 1.95715 2.18676 2.11207 2.08635 2.08469 2.11120 2.09866 2.07333 2.10011 2.08833 2.09475 2.10119 2.08668 2.09532 2.08035 2.10138 2.10145 1.93546 1.80538 1.89139 1.95936 1.94177 1.92499 1.91351 1.93285 1.93829 1.88869 1.88909 1.90019 0.04758 -3.08262 1.46162 -2.71772 -0.67444 0.97485 -2.15869 3.09944 -0.03409 -1.13068 2.01897 -1.01848 -3.12000 1.08212 3.10102 0.99949 -1.08157 1.04160 -1.05993 -3.14099 -1.04689 1.08352 -3.12267 1.08636 -3.06642 -0.98942 -3.09568 -0.96527 1.11173 1.46447 -1.66536 -0.62677 2.52659 -2.70385 0.44951 -3.12281 0.03193 0.01102 -3.11743 3.12146 -0.02113 -0.01222 3.12838 -0.00296 3.14037 3.12550 -0.01435 0.00539 -3.13908 -3.13522 0.00349 -0.00415 3.14129 3.13569 -0.00204 0.00296 3.14070 -3.13574 0.00200 3.06416 -1.13613 0.97737 1.05428 3.13717 -1.03251 -1.11255 0.97034 3.08384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000036 0.006503 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.905982e-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 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 7 4 5 6 7 8 9 15 16 17 18 19 20 10 21 11 22 12 23 12 24 25 14 26 27 28 29 30 1.3982 1.4979 1.2524 1.5564 1.5574 1.5483 1.5494 1.4221 1.4176 1.1003 1.1051 1.1047 1.1043 1.1021 1.1041 1.411 1.0952 1.4144 1.0936 1.4145 1.0961 1.4118 1.0961 1.0958 1.531 1.1019 1.1041 1.106 1.1026 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001 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 7 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 1 1 2 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 14 14 26 13 13 13 28 28 29 1 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 13 13 13 14 14 14 14 14 14 13 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 14 26 27 26 27 27 28 29 30 29 30 30 116.4013 109.8151 112.7382 106.8758 108.9375 111.1481 107.3092 119.9972 121.8867 118.1146 112.053 110.5039 109.1575 107.9356 108.6095 108.497 110.3625 111.7778 109.8211 109.4569 107.9793 107.324 122.537 112.1611 125.2984 121.009 119.5413 119.4455 120.9589 120.2417 118.7993 120.3253 119.6568 120.0178 120.3898 119.5629 120.047 119.1983 120.402 120.3994 110.8795 103.4288 108.3575 112.2737 111.2518 110.3225 109.645 110.7347 111.0647 108.2068 108.2282 108.88 -DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 13 13 7 7 7 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 8 8 23 23 9 9 24 24 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 7 7 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 3 14 26 27 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 28 29 30 28 29 30 28 29 2.646 -176.7097 83.8262 -155.633 -38.5396 56.0047 -123.5401 177.6755 -1.8693 -64.6625 115.7927 -58.256 -178.6685 62.0904 177.8273 57.4148 -61.8262 59.7935 -60.619 -179.8601 -60.0381 62.0275 -178.9694 62.1283 -175.8061 -56.803 -177.4444 -55.3788 63.6242 83.8652 -95.4693 -35.9479 144.7176 -154.9624 25.7031 -178.9022 1.842 0.6596 -178.5962 178.8416 -1.2541 -0.7114 179.1928 -0.1915 179.9154 179.065 -0.8282 0.2971 -179.8704 -179.6085 0.224 -0.2396 179.9776 179.6532 -0.1296 0.1879 179.9707 -179.6438 0.139 175.6461 -65.022 56.0812 60.5054 179.8374 -59.0595 -63.6882 55.6438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255738 0.000000 2.402240 2.479663 0.000000 3.103234 3.299648 1.526125 0.000000 2.688986 3.631085 1.534965 2.496712 0.000000 3.639104 2.813932 1.534409 2.560542 2.512417 0.000000 1.377778 1.207184 1.544790 2.480456 2.527851 2.458151 0.000000 2.981820 3.811280 2.528686 1.406234 3.114517 3.852789 2.931926 0.000000 4.466875 4.229419 2.558758 1.400665 3.515665 2.902968 3.652249 2.418763 0.000000 4.285783 5.000376 3.819809 2.432701 4.381978 4.986431 4.254761 1.395135 2.794869 0.000000 5.425279 5.327302 3.841291 2.429117 4.677107 4.297878 4.780805 2.789735 1.399580 2.416258 0.000000 5.357366 5.655807 4.338332 2.812734 5.034759 5.170071 5.028860 2.422001 2.425819 1.399409 1.396446 0.000000 1.462758 2.706332 3.778889 4.392957 4.111722 4.852319 2.435165 4.069802 5.716972 5.203764 6.572760 6.361355 0.000000 2.436867 3.150366 4.422915 4.584140 5.053674 5.526984 3.108610 3.994346 5.782655 4.820910 6.380815 5.972936 1.514613 0.000000 2.372724 3.958609 2.190848 2.772371 1.099328 3.479447 2.762977 2.857289 3.972746 4.083803 4.929686 4.980567 3.711511 4.621771 0.000000 2.948525 3.762642 2.191631 3.467053 1.095542 2.725032 2.818572 4.123498 4.443214 5.436355 5.684756 6.105965 4.202293 5.380754 1.765435 0.000000 3.734734 4.548723 2.181717 2.733915 1.096221 2.824273 3.489224 3.452701 3.395167 4.512029 4.469739 4.943820 5.174300 6.032773 1.771115 1.771272 0.000000 4.510069 3.894916 2.189218 2.857061 2.779035 1.095300 3.442105 4.227962 2.799565 5.210203 4.139313 5.179000 5.817484 6.484674 3.819029 3.055977 2.648715 0.000000 4.039523 2.628342 2.190103 2.830898 3.482555 1.099846 2.694629 4.100246 2.924739 5.100297 4.216380 5.151746 5.074838 5.517074 4.342730 3.747876 3.832675 1.780044 0.000000 3.784521 2.903533 2.188403 3.512318 2.768358 1.097446 2.699936 4.691039 3.992912 5.922938 5.389996 6.218390 4.861830 5.754893 3.752510 2.526413 3.204720 1.765352 1.760910 0.000000 2.259104 3.657169 2.717939 2.167571 3.032410 4.207749 2.697958 1.093748 3.411010 2.157960 3.883475 3.411393 3.222816 3.241327 2.469347 3.908549 3.609493 4.738057 4.551805 4.851320 0.000000 5.000324 4.419936 2.787050 2.170000 3.751253 2.524817 3.985913 3.414440 1.088885 3.883552 2.148631 3.403307 6.272761 6.469619 4.451968 4.510396 3.525218 2.152162 2.467470 3.589889 4.322814 0.000000 4.685216 5.655368 4.683365 3.417352 5.105756 5.956374 4.915783 2.155241 3.883518 1.088654 3.403775 2.159932 5.393798 4.845007 4.607179 6.129516 5.291785 6.235468 6.085250 6.836675 2.480199 4.972200 0.000000 6.454196 6.162946 4.713530 3.412170 5.551980 4.906534 5.711447 3.878543 2.156669 3.404699 1.088817 2.157874 7.602959 7.388952 5.899617 6.517768 5.226940 4.585803 4.726704 5.998311 4.972287 2.463840 4.305620 0.000000 6.349825 6.662020 5.426202 3.900643 6.082211 6.226811 6.077020 3.408060 3.412361 2.161380 2.159732 1.087911 7.272775 6.751379 5.973338 7.162771 5.937881 6.187329 6.159689 7.286565 4.308973 4.299132 2.489678 2.489102 0.000000 1.992739 3.714895 4.376095 4.994565 4.338809 5.550047 3.247374 4.526908 6.376667 5.623492 7.196689 6.881074 1.104801 2.200334 3.725920 4.354555 5.367206 6.437518 5.927658 5.504180 3.533348 6.977705 5.682803 8.259407 7.762565 0.000000 2.094661 2.495021 4.080596 4.938738 4.497261 4.851690 2.617182 4.872312 6.188502 6.066023 7.166987 7.119459 1.104698 2.190377 4.312134 4.368111 5.590251 5.886674 4.997704 4.655958 4.145542 6.587660 6.356559 8.145305 8.068025 1.820256 0.000000 3.397171 4.015339 5.489145 5.677155 6.064705 6.543299 4.117474 5.037242 6.858099 5.764315 7.407664 6.930829 2.170837 1.096042 5.586891 6.309809 7.065779 7.529275 6.496930 6.693379 4.250456 7.542542 5.661448 8.402828 7.640805 2.570486 2.590343 0.000000 2.765495 2.642123 4.254977 4.343123 5.191768 5.159040 2.923759 3.952316 5.379116 4.729532 5.972781 5.695887 2.168420 1.101308 4.964624 5.560607 6.134867 6.141003 4.943236 5.452593 3.467242 5.992686 4.901188 6.907698 6.475025 3.111383 2.509725 1.771005 0.000000 2.656222 3.749276 4.469599 4.318144 5.011335 5.748253 3.435832 3.430973 5.498533 4.058110 5.908548 5.299425 2.174652 1.096903 4.434532 5.519493 5.884129 6.596987 5.798870 6.133790 2.635984 6.324731 3.913459 6.940394 5.997620 2.568367 3.105044 1.772892 1.767728 0.000000 1.0052222 0.5289311 0.4170503 -9.91215 -9.90033 -9.89973 -9.89914 -9.89858 -9.89457 -9.88923 -9.88108 -9.88076 -1.02617 -0.94347 -0.78944 -0.74755 -0.70067 -0.67641 -0.66510 -0.62245 -0.60554 -0.56602 -0.54337 -0.52681 -0.49148 -0.47175 -0.44289 -0.42234 -0.41442 -0.40704 -0.39981 -0.39578 -0.38724 -0.37205 -0.36271 -0.35144 -0.34960 -0.33882 -0.33057 -0.32593 -0.32162 -0.31722 -0.30948 -0.29331 -0.28783 -0.28031 -0.25497 -0.23074 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1.096114 3.433652 2.180297 5.668448 5.181247 4.537271 6.111734 5.231734 6.184516 6.255778 6.909510 2.491765 5.006828 0.000000 6.446179 5.970576 4.774539 3.451195 5.754389 4.923532 5.644009 3.911740 2.175188 3.434238 1.096066 2.178114 7.510500 7.236919 6.074936 6.715836 5.518876 4.643785 4.670979 6.023847 5.006775 2.481950 4.344433 0.000000 6.435577 6.719842 5.509665 3.953600 6.191976 6.287286 6.147546 3.445137 3.446713 2.184129 2.181641 1.095772 7.351457 6.803942 6.056633 7.275684 6.077046 6.186920 6.249927 7.351600 4.343740 4.336740 2.517419 2.515106 0.000000 2.055303 3.747674 4.483718 5.127478 4.528907 5.648760 3.287156 4.805845 6.436471 5.905383 7.297240 7.077514 1.101855 2.199285 4.015767 4.477857 5.600719 6.557383 5.971066 5.591918 3.951686 6.963025 6.040356 8.319913 7.972596 0.000000 2.122379 2.439347 4.089689 4.916015 4.618321 4.874034 2.588696 5.033539 6.018245 6.194179 7.020909 7.105886 1.104145 2.188278 4.518075 4.478737 5.709053 5.925121 4.936142 4.736242 4.501246 6.313855 6.585315 7.925978 8.058204 1.810604 0.000000 3.447928 4.116646 5.577026 5.748882 6.203559 6.647107 4.192078 5.332643 6.758635 6.039901 7.332224 7.019130 2.169287 1.106023 5.787313 6.405941 7.226205 7.621453 6.568086 6.829591 4.768218 7.325556 6.088582 8.237586 7.735651 2.542332 2.549073 0.000000 2.798421 2.835206 4.314185 4.312565 5.281916 5.279570 3.023454 4.120927 5.144922 4.827212 5.728623 5.596767 2.180577 1.102579 5.073605 5.650782 6.216849 6.221583 5.055248 5.646527 3.872465 5.661990 5.125367 6.574063 6.368081 3.110737 2.512828 1.789137 0.000000 2.733102 3.993828 4.657788 4.505163 5.183010 5.972915 3.614141 3.787656 5.577013 4.392685 6.006706 5.500864 2.185568 1.103675 4.613353 5.639216 6.092939 6.794510 6.036917 6.361322 3.173489 6.330377 4.347760 6.986380 6.198991 2.553640 3.107268 1.790266 1.794803 0.000000 0.9464120 0.5136630 0.4122146 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 6419 LenP2D= 21711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.08D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.187099396376 -616.222455706068 -0.035356309693 -616.398715935949 -0.176260229880 -615.752938202883 0.645777733065 -616.445680707478 -0.692742504595 -616.509493930105 -0.063813222627 -616.510541439119 -0.001047509014 -616.510605687868 -0.000064248750 -616.510619330742 -0.000013642874 -616.510621117470 -0.000001786728 -616.510672706423 -0.000051588953 -616.510672962269 -0.000000255846 -616.510672865426 0.000000096844 -616.510672998850 -0.000000133424 -616.510673004242 -0.000000005392 -616.510673004470 -0.000000000227 -616.510673004520 -0.000000000050 -616.510673004526 -0.000000000006 -616.510673005 18 6.140939985644e+02 -3.264051323593e+03 1.119787587125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54221553e-01 -9.29510211e-02 6.18079568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002671101 0.006410151 0.018149597 -0.012126628 -0.011788301 -0.066973939 -0.007446474 0.004600558 -0.009586208 -0.004857470 0.002360256 -0.001882343 -0.003015198 0.001352482 0.011766349 0.003701731 0.000858205 -0.007297900 0.016027030 0.015589087 0.050815636 -0.007459534 -0.003025237 0.005735078 0.003554652 0.005086278 -0.005168942 -0.001024638 -0.006671490 0.005671316 0.008817436 0.002071160 -0.003518071 0.007436500 -0.007118251 0.002967444 -0.008162034 0.002038809 0.005351166 0.002662324 -0.008418145 -0.006520994 0.000265039 -0.000919479 0.000896421 -0.004739794 0.003968243 -0.002776279 0.005943816 0.002554839 -0.000390412 0.004207387 0.003450712 0.002585927 0.001037193 -0.001731213 -0.001641467 -0.004467222 0.001906950 0.001222579 0.000427833 0.000270366 0.000255606 -0.000083946 0.002096276 -0.002513349 -0.000959652 -0.003875178 0.003163625 0.004627835 0.000587738 -0.001705782 0.004094321 -0.003449352 0.001246129 -0.004643128 -0.004083738 -0.003838166 -0.001811589 -0.002147226 -0.000015030 -0.005731090 -0.002681580 0.000294100 -0.000309237 0.001165049 -0.001668972 0.001363436 -0.000457968 0.005376880 0.066973939 0.010384360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.519747966811 -616.520005012957 -0.000257046146 -616.519995630108 0.000009382849 -616.520006986059 -0.000011355951 -616.520078688177 -0.000071702118 -616.520079133062 -0.000000444885 -616.520079110552 0.000000022510 -616.520079275954 -0.000000165402 -616.520079303713 -0.000000027759 -616.520079305733 -0.000000002020 -616.520079305847 -0.000000000114 -616.520079305867 -0.000000000020 -616.520079305858 0.000000000009 -616.520079306 13 6.133546406750e+02 -3.235932970999e+03 1.106234519843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802379 -18.756013 -10.022942 -9.955590 -9.936184 -9.918085 -9.904953 -9.904824 -9.904450 -9.902862 -9.900941 -9.892695 -9.886574 -9.884554 -1.003021 -0.925292 -0.781501 -0.740847 -0.696293 -0.672888 -0.662456 -0.619406 -0.600245 -0.562568 -0.540502 -0.526870 -0.487618 -0.466707 -0.439595 -0.416739 -0.411756 -0.404133 -0.396143 -0.394503 -0.384482 -0.371143 -0.358371 -0.346515 -0.345401 -0.337264 -0.331342 -0.324922 -0.319633 -0.314778 -0.311024 -0.292506 -0.286434 -0.283299 -0.253658 -0.230255 -0.224008 -0.212790 -0.051944 -0.036447 -0.024631 0.050170 0.082909 0.093594 0.094328 0.104014 0.108826 0.115174 0.123486 0.135005 0.137861 0.141077 0.149595 0.156902 0.159008 0.163760 0.173092 0.175127 0.183310 0.191217 0.195431 0.203114 0.207298 0.220373 0.229298 0.236706 0.240787 0.251616 0.253449 0.267990 0.269127 0.278091 0.280209 0.283232 0.297802 0.304039 0.312801 0.329808 0.342695 0.348712 0.354321 0.363861 0.372013 0.379078 0.385476 0.394804 0.398482 0.422022 0.424007 0.426575 0.433593 0.443665 0.453121 0.457328 0.483037 0.489929 0.497794 0.513770 0.536818 0.548086 0.562794 0.586925 0.600054 0.625095 0.645073 0.661402 0.692827 0.713958 0.746700 0.771709 0.799483 0.814632 0.824401 0.864054 0.879952 0.886023 0.907325 0.929117 0.939322 0.963340 0.976533 1.003759 1.020291 1.039676 1.051972 1.084319 1.090366 1.094672 1.118331 1.126750 1.135382 1.140648 1.151365 1.160209 1.192515 1.235986 1.281212 1.317741 1.334719 1.373948 1.455124 1.522727 1.698116 1.753436 22.308322 22.468661 22.489273 22.559434 22.570510 22.603481 22.615031 22.633087 22.666563 22.692634 22.713289 22.786271 41.516848 41.566330 29.115674 29.116740 15.956539 15.959681 15.958371 15.955394 15.955645 15.955348 15.956321 15.954530 15.954325 15.956835 15.956305 15.955933 2.481181 2.814277 1.462956 1.462693 1.529694 1.591954 1.597176 1.370014 1.580947 1.471563 1.466102 1.522608 1.529375 1.122583 1.214886 1.619801 1.345161 1.345165 1.381656 1.390063 1.470376 1.217876 1.216403 1.293829 1.189033 1.168167 1.292636 1.352309 1.169572 1.227874 1.194204 1.583060 1.417622 1.786524 2.330043 1.861772 1.157102 1.741421 1.952971 1.390133 1.819106 2.098749 1.215718 1.482134 1.205023 1.198679 1.236468 1.279687 1.134551 1.078111 1.311034 1.561834 1.218411 1.164411 1.106069 1.214132 1.289219 1.148929 1.294289 1.256647 1.279834 1.271057 1.091859 1.346183 1.192011 1.341886 1.668105 1.505726 1.216595 1.356554 1.383526 1.536392 1.404767 1.541691 1.430648 1.505469 1.670887 1.743103 1.590586 1.518700 1.636894 1.693691 1.795621 1.845550 2.213100 2.004461 2.118744 2.044384 1.840901 1.904094 1.850393 2.102683 1.998467 2.139808 2.303745 1.723894 1.896497 2.200718 1.736052 2.352227 1.910437 2.270831 2.265721 3.178112 2.124436 1.995242 2.106999 2.705158 2.486159 2.687949 2.681393 2.590568 2.717963 2.730152 2.974115 2.829706 2.837196 2.908085 2.914298 2.995777 3.051482 2.890978 2.933534 2.759127 3.029793 2.615657 2.612031 2.683358 2.741132 2.721849 2.669676 2.713041 2.634138 2.624397 2.619469 2.791551 2.761818 2.970104 2.723857 3.183355 3.080220 2.973408 5.080087 5.399459 57.407591 57.400722 57.405898 57.406407 57.406347 57.398455 57.381519 57.397283 57.400507 57.396606 57.390580 57.382928 105.848807 105.839709 6.133546406750D+02 PT1792.800S 2017-12-14T16:27:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279662 -0.192839 0.059034 0.430631 -0.713402 -0.781054 0.217144 -0.373793 -0.407857 -0.255215 -0.248883 -0.248539 -0.267306 -0.680804 0.250991 0.215632 0.222427 0.214118 0.249723 0.230697 0.267977 0.247161 0.229022 0.228334 0.231855 0.217632 0.228719 0.222931 0.261415 0.223911 0.00000 -9.91809 -9.90495 -9.90482 -9.90445 -9.90286 -9.90094 -9.89269 -9.88657 -9.88455 -1.00302 -0.92529 -0.78150 -0.74085 -0.69629 -0.67289 -0.66246 -0.61941 -0.60024 -0.56257 -0.54050 -0.52687 -0.48762 -0.46671 -0.43960 -0.41674 -0.41176 -0.40413 -0.39614 -0.39450 -0.38448 -0.37114 -0.35837 -0.34651 -0.34540 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13241 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-88.8029 2.0013 -5.4850 -3.2534 6.6152 1.6214 -8.2366 2.0013 -5.4850 -3.2534 43.6320 -31.4018 -8.8417 16.8066 -34.6996 -8.1567 31.8789 -18.8268 -3.9883 -7.5619 -2068.9387 -1127.8422 -620.7976 14.1902 -146.8496 -1.1820 92.5979 -146.0525 93.9175 -533.0169 -506.8931 -277.5845 18.3397 -19.9511 1.6445 0 -616.5200793 3.617E-9 7.086E-5 4.9182419,1.2054388,-6.1236807,1.487897,-4.0779798,-2.4188529 C01 [X(C12H16O2)] -0.1563275 -0.1633874 0.6329461 @ -0.000080258 0.000041488 0.000133868 0.000009378 0.000015916 -0.000127490 0.000327556 0.000207351 0.000126783 -0.000142114 -0.000040771 0.000073629 -0.000007076 -0.000140059 -0.000087318 -0.000116833 -0.000107202 -0.000069838 -0.000175840 -0.000130931 -0.000028792 0.000082885 0.000036624 -0.000030359 0.000048650 -0.000072463 -0.000010989 0.000026761 0.000029625 -0.000050716 -0.000053272 0.000042936 -0.000017678 -0.000025972 0.000011480 0.000031410 0.000218876 0.000041666 0.000015746 -0.000028198 -0.000044628 -0.000071495 -0.000011059 -0.000026036 0.000007765 -0.000027285 0.000043450 -0.000015965 0.000010319 0.000012473 0.000010874 0.000044107 -0.000007217 0.000043279 -0.000016910 0.000021600 0.000021973 -0.000035331 -0.000008420 0.000004967 -0.000007892 0.000011509 0.000004568 0.000017179 0.000020768 -0.000001637 -0.000006790 -0.000000613 0.000001487 0.000002503 0.000024780 -0.000007488 -0.000004025 -0.000007634 -0.000005320 -0.000035851 -0.000017872 -0.000027981 -0.000051013 0.000014679 -0.000000167 -0.000010412 0.000037801 0.000030881 0.000007450 -0.000007972 0.000001923 0.000040467 -0.000002327 0.000044080 176.12719999999996 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000232036 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24564.inp" -scrdir="/scratch/" chk=000232036-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 000232036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000303 0.000099 0.038182 0.016141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.829824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.8237303926 172 400 172 52 52 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 0 176.12719999999996 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325312 0.000000 2.447449 2.492271 0.000000 3.142719 3.313276 1.556356 0.000000 2.775575 3.689828 1.557357 2.547720 0.000000 3.710685 2.824902 1.548295 2.585007 2.527381 0.000000 1.398232 1.252358 1.549379 2.494567 2.562618 2.495048 0.000000 3.126900 4.035627 2.580271 1.422118 3.075588 3.909391 3.087891 0.000000 4.453838 4.060764 2.600562 1.417641 3.683898 2.912622 3.576351 2.435611 0.000000 4.417180 5.193264 3.886749 2.465918 4.393212 5.048702 4.391278 1.410978 2.817395 0.000000 5.440653 5.215328 3.902234 2.464341 4.840638 4.324690 4.750034 2.815717 1.414351 2.437733 0.000000 5.434902 5.704852 4.413927 2.857830 5.136570 5.224557 5.089872 2.450966 2.452315 1.414533 1.411803 0.000000 1.497867 2.753270 3.836487 4.437305 4.240003 4.926193 2.461950 4.280813 5.649448 5.391213 6.534096 6.432825 0.000000 2.494433 3.310122 4.524927 4.648156 5.190456 5.662340 3.214492 4.253342 5.691011 5.038168 6.301788 6.025550 1.531000 0.000000 2.509346 4.075169 2.218750 2.802329 1.100319 3.505024 2.836108 2.783129 4.109277 4.062818 5.066388 5.055944 3.912902 4.797852 0.000000 2.995611 3.790325 2.202755 3.515155 1.105059 2.751492 2.821153 4.102199 4.599689 5.457508 5.843005 6.209661 4.293323 5.487163 1.783462 0.000000 3.837137 4.573462 2.185174 2.791526 1.104732 2.767394 3.512528 3.386410 3.632100 4.509971 4.698656 5.072369 5.319346 6.184803 1.790794 1.793374 0.000000 4.576508 3.904936 2.192418 2.840714 2.785608 1.104340 3.471156 4.180713 2.848823 5.171209 4.169635 5.174802 5.894359 6.597964 3.809679 3.114619 2.567507 0.000000 4.085917 2.589557 2.208652 2.876976 3.505589 1.102144 2.713465 4.236556 2.868245 5.236607 4.208521 5.234263 5.100222 5.632594 4.381944 3.758980 3.799903 1.801428 0.000000 3.862802 2.962400 2.185304 3.534458 2.732941 1.104096 2.753838 4.745655 4.010143 5.986152 5.423580 6.276875 4.961012 5.927735 3.748754 2.492601 3.083202 1.786429 1.777204 0.000000 2.520139 4.039196 2.768784 2.181210 2.899995 4.280695 2.960514 1.095183 3.430879 2.170159 3.910757 3.438551 3.617403 3.723236 2.267414 3.808032 3.428961 4.681520 4.730940 4.922668 0.000000 4.941328 4.101641 2.815965 2.183382 3.976645 2.506262 3.832654 3.434765 1.093558 3.910731 2.164824 3.433140 6.122836 6.285606 4.637696 4.724785 3.856506 2.296272 2.266061 3.586460 4.346633 0.000000 4.856365 5.937305 4.753007 3.453907 5.075534 6.028888 5.101172 2.173211 3.913471 1.096115 3.433653 2.180296 5.668449 5.181247 4.537272 6.111735 5.231734 6.184517 6.255779 6.909511 2.491766 5.006828 0.000000 6.446179 5.970577 4.774538 3.451196 5.754389 4.923533 5.644009 3.911740 2.175188 3.434238 1.096066 2.178114 7.510500 7.236919 6.074936 6.715835 5.518876 4.643786 4.670980 6.023847 5.006775 2.481950 4.344432 0.000000 6.435577 6.719842 5.509665 3.953600 6.191977 6.287286 6.147546 3.445137 3.446712 2.184130 2.181641 1.095772 7.351458 6.803942 6.056633 7.275684 6.077047 6.186920 6.249928 7.351600 4.343740 4.336740 2.517419 2.515106 0.000000 2.055303 3.747674 4.483718 5.127478 4.528906 5.648760 3.287156 4.805844 6.436472 5.905382 7.297241 7.077514 1.101855 2.199284 4.015768 4.477857 5.600719 6.557383 5.971066 5.591919 3.951686 6.963025 6.040357 8.319913 7.972596 0.000000 2.122379 2.439347 4.089689 4.916015 4.618321 4.874034 2.588696 5.033539 6.018246 6.194179 7.020910 7.105885 1.104144 2.188278 4.518075 4.478737 5.709053 5.925121 4.936142 4.736242 4.501246 6.313855 6.585316 7.925978 8.058204 1.810604 0.000000 3.447928 4.116646 5.577026 5.748881 6.203558 6.647107 4.192077 5.332643 6.758635 6.039900 7.332224 7.019130 2.169287 1.106023 5.787313 6.405941 7.226205 7.621453 6.568085 6.829591 4.768218 7.325555 6.088582 8.237586 7.735651 2.542332 2.549073 0.000000 2.798421 2.835206 4.314185 4.312565 5.281915 5.279570 3.023454 4.120927 5.144922 4.827212 5.728623 5.596767 2.180578 1.102579 5.073605 5.650782 6.216850 6.221583 5.055248 5.646527 3.872466 5.661989 5.125368 6.574062 6.368081 3.110738 2.512828 1.789137 0.000000 2.733103 3.993829 4.657789 4.505163 5.183010 5.972916 3.614142 3.787656 5.577013 4.392685 6.006707 5.500864 2.185569 1.103675 4.613354 5.639216 6.092940 6.794511 6.036917 6.361323 3.173490 6.330377 4.347760 6.986380 6.198991 2.553640 3.107268 1.790266 1.794803 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,5,6,13,12,10,11,8,9,4,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s8;s9;s10s11;s1;s13;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9464121 0.5136630 0.4122146 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= 6786 NPrTT= 34272 LenC2= 6419 LenP2D= 21711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.08D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.203422254336 -616.192513891311 0.010908363025 -616.369404447608 -0.176890556298 -615.904628697037 0.464775750572 -616.484223697693 -0.579595000657 -616.518715890189 -0.034492192496 -616.519813938722 -0.001098048532 -616.519848850294 -0.000034911573 -616.519855812883 -0.000006962589 -616.520098157173 -0.000242344290 -616.520098497244 -0.000000340071 -616.520098381023 0.000000116221 -616.520098708517 -0.000000327494 -616.520098737111 -0.000000028594 -616.520098738227 -0.000000001115 -616.520098738320 -0.000000000093 -616.520098738318 0.000000000002 -616.520098738 17 6.133544634213e+02 -3.235932606670e+03 1.106234314118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 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= 6.71D-15 1.08D-09 XBig12= 2.07D+02 6.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.38D+01 2.61D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 1.51D-01 4.39D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 2.68D-05 4.32D-04. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 7.89D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.45D-13 5.59D-08. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.21D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.647 -8.234 135.611 -13.071 -12.134 105.530 246.311 -19.142 235.407 -33.501 -46.417 207.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.700S 2017-12-14T16:34:11.000+01:00 -18.80238 -18.75603 -10.02295 -9.95559 -9.93618 -9.91808 -9.90496 -9.90483 -9.90445 -9.90287 -9.90095 -9.89270 -9.88657 -9.88456 -1.00302 -0.92530 -0.78151 -0.74085 -0.69630 -0.67289 -0.66245 -0.61941 -0.60025 -0.56257 -0.54050 -0.52687 -0.48762 -0.46672 -0.43960 -0.41674 -0.41176 -0.40413 -0.39614 -0.39451 -0.38448 -0.37115 -0.35837 -0.34652 -0.34540 -0.33727 -0.33134 -0.32492 -0.31964 -0.31478 -0.31103 -0.29251 -0.28643 -0.28330 -0.25366 -0.23026 -0.22401 -0.21279 -0.05195 -0.03644 -0.02463 0.05017 0.08291 0.09359 0.09432 0.10401 0.10882 0.11517 0.12348 0.13499 0.13786 0.14108 0.14959 0.15691 0.15900 0.16376 0.17309 0.17512 0.18331 0.19121 0.19543 0.20312 0.20729 0.22037 0.22930 0.23670 0.24077 0.25163 0.25344 0.26798 0.26913 0.27808 0.28020 0.28323 0.29778 0.30403 0.31280 0.32980 0.34270 0.34871 0.35433 0.36385 0.37201 0.37906 0.38547 0.39478 0.39849 0.42200 0.42401 0.42656 0.43358 0.44367 0.45312 0.45731 0.48305 0.48993 0.49781 0.51378 0.53682 0.54808 0.56278 0.58692 0.60005 0.62510 0.64507 0.66134 0.69282 0.71398 0.74673 0.77171 0.79950 0.81464 0.82442 0.86405 0.87995 0.88604 0.90734 0.92912 0.93933 0.96333 0.97652 1.00376 1.02027 1.03968 1.05198 1.08432 1.09035 1.09467 1.11833 1.12674 1.13539 1.14064 1.15137 1.16021 1.19251 1.23600 1.28121 1.31775 1.33472 1.37395 1.45512 1.52273 1.69813 1.75344 22.30832 22.46865 22.48926 22.55943 22.57051 22.60348 22.61502 22.63309 22.66656 22.69263 22.71329 22.78627 41.51685 41.56632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280812 -0.235916 0.036732 0.421808 -0.693870 -0.761951 0.248376 -0.366079 -0.398664 -0.249195 -0.241736 -0.242723 -0.266346 -0.661055 0.240962 0.212549 0.219393 0.216126 0.247221 0.225884 0.250929 0.250396 0.224305 0.224384 0.228338 0.220192 0.235084 0.216770 0.255291 0.223605 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 O O C C C C C C C C C C C C -0.280812 -0.235916 0.036732 0.421808 -0.020966 -0.072719 0.248376 -0.115150 -0.148268 -0.024889 -0.017351 -0.014385 0.188930 0.034611 0.00000 -6.84901097e-02 -3.70250936e-01 5.56837863e-01 1.50647303e+02 -8.23422108e+00 1.35610682e+02 -1.30714148e+01 -1.21338538e+01 1.05530027e+02 -3.1683 -0.0002 0.0003 0.0005 8.2551 14.8391 29.4523 42.9943 59.8423 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 28.8961 42.9603 59.8111 81.6349 123.0186 172.8827 193.1031 218.7249 236.6961 251.0828 293.4768 308.5702 314.0610 332.5247 354.6415 407.4573 421.7602 472.2784 503.6109 512.1553 615.7288 620.1909 699.4522 707.5906 727.2411 770.4568 777.5634 816.9377 845.3631 854.1503 915.4892 935.6503 948.2411 980.2031 990.8322 995.4091 1007.2616 1013.2087 1028.2369 1075.2483 1089.3085 1095.9925 1113.7229 1154.1293 1172.8168 1178.5181 1198.5122 1212.4115 1233.3353 1277.6290 1322.2796 1352.9791 1376.3091 1381.5857 1390.6754 1400.4952 1433.2175 1456.1401 1461.3335 1461.5164 1472.2070 1479.4802 1483.0364 1484.2495 1493.4974 1589.3299 1608.1608 1624.9291 2992.1074 2993.4648 2996.0496 3029.4441 3082.2708 3087.6328 3089.5512 3093.7508 3106.2431 3119.0739 3119.3561 3122.1222 3131.9660 3148.2463 3158.5073 3170.1669 3.6072 3.2875 4.0187 4.2327 4.0758 1.5776 3.2388 1.3810 1.2333 2.9540 1.8037 2.3427 1.9914 2.7473 3.3573 2.8263 3.2166 3.8433 3.8772 3.5587 4.6287 4.5399 5.0924 1.8006 3.5368 2.3364 2.0396 1.5893 2.8900 1.2476 1.7409 1.6995 1.5269 1.3920 5.1748 1.3604 1.6996 1.8198 2.5314 2.3223 2.0260 2.1032 2.4595 1.6850 1.1892 2.5299 1.1569 2.7698 3.2380 1.1173 1.3643 1.2655 3.8798 1.3847 1.2317 1.1942 2.1999 1.0913 1.0489 1.0991 1.0522 1.0682 1.0962 1.7834 1.0696 5.9478 6.2585 8.8875 1.0362 1.0362 1.0360 1.0592 1.1006 1.0975 1.0995 1.1033 1.1001 1.0979 1.1056 1.0850 1.0888 1.0931 1.0963 1.0976 0.0018 0.0036 0.0085 0.0166 0.0363 0.0278 0.0712 0.0389 0.0407 0.1097 0.0915 0.1314 0.1157 0.1790 0.2488 0.2765 0.3371 0.5051 0.5794 0.5500 1.0339 1.0288 1.4679 0.5312 1.1021 0.8171 0.7266 0.6249 1.2168 0.5363 0.8596 0.8766 0.8089 0.7880 2.9933 0.7942 1.0160 1.1007 1.5769 1.5819 1.4164 1.4885 1.7974 1.3224 0.9637 2.0703 0.9791 2.3989 2.9019 1.0746 1.4054 1.3649 4.3301 1.5573 1.4035 1.3801 2.6625 1.3634 1.3197 1.3832 1.3436 1.3776 1.4205 2.3148 1.4057 8.8518 9.5362 13.8260 5.4658 5.4709 5.4792 5.7275 6.1606 6.1647 6.1835 6.2220 6.2542 6.2928 6.3386 6.2313 6.2924 6.3833 6.4436 6.4994 0.6772 0.1068 0.8152 0.7060 2.1814 2.4095 0.9809 0.1226 0.3360 0.3727 0.9471 3.9781 0.3323 3.3298 10.3797 0.0527 3.5743 0.8750 4.1137 11.7686 4.8013 7.1934 3.3670 59.7771 5.3090 4.2118 39.0875 3.8004 4.5269 0.2678 3.0406 5.9615 1.6426 0.5613 0.8076 0.3683 7.5992 30.4677 21.4904 196.9653 69.6134 2.2334 84.5465 17.3832 0.5164 1.0373 2.7583 30.3682 18.8476 2.6494 0.3450 0.6579 5.8270 17.6793 23.1152 16.6009 8.7947 17.1951 14.4656 1.1936 6.7865 7.0834 6.7425 46.0953 18.8080 1.2478 32.7913 132.3472 18.3907 18.8332 29.8305 36.7262 7.8008 37.6293 61.4636 1.8861 15.9194 24.0963 26.8146 0.2075 8.7868 24.9322 29.3041 11.5914 8 8 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 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