Gaussian 09 GINC-KIMIK2124 CBGUSER 000046273 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15565.inp" -scrdir="/scratch/" chk=000046273.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046273 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 30 3 5 22 4 15 16 8 17 6 18 19 7 20 21 9 23 24 10 11 25 26 27 12 28 13 29 14 31 14 32 33 1.427 0.9728 1.4561 1.4582 1.0197 1.5336 1.0971 1.098 1.5129 1.0976 1.5277 1.0967 1.0969 1.5291 1.0974 1.0975 1.5204 1.0962 1.0963 1.3843 1.3844 1.0944 1.0946 1.0947 1.3948 1.0862 1.3949 1.0859 1.3947 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 3 3 5 2 2 2 4 4 15 1 1 1 3 3 8 2 2 2 6 6 18 5 5 5 7 7 20 6 6 6 9 9 23 4 4 10 7 7 7 25 25 26 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 22 22 4 15 16 15 16 16 3 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 13 29 29 14 31 31 14 32 32 13 33 33 107.8151 110.893 109.7625 109.8428 110.836 110.1142 109.1895 109.5628 109.2791 107.7995 110.2854 108.2124 106.8452 111.484 110.0479 109.8405 110.3259 109.9959 110.1983 109.087 109.3198 107.8662 111.1867 109.9285 109.7003 109.307 109.5381 107.0888 111.5089 109.8753 109.8653 109.0568 109.2033 107.2284 119.2324 119.2345 121.5331 110.2624 111.0093 110.9936 108.0775 108.0809 108.3109 119.2356 121.2496 119.5147 119.2253 122.2388 118.5285 120.004 120.0008 119.9951 120.0011 120.0186 119.9799 120.0009 120.0048 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 30 30 30 5 5 5 22 22 22 3 3 3 22 22 22 2 2 2 15 15 15 16 16 16 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 4 4 11 11 4 4 10 10 8 8 28 28 8 8 29 29 10 10 31 31 11 11 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 8 17 4 15 16 4 15 16 6 18 19 6 18 19 1 8 17 1 8 17 1 8 17 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 176.0036 -61.8108 56.4147 178.7897 -59.8163 58.358 57.2415 178.6355 -63.1902 179.5654 59.1756 -59.6237 -58.9335 -179.3234 61.8773 -59.7751 179.9888 57.8549 178.507 58.2708 -63.8631 60.6034 -59.6327 178.2333 148.5751 -31.4404 -89.9764 90.0082 32.277 -147.7384 179.1331 57.9541 -59.5506 -59.9329 178.8881 61.3835 57.7986 -63.3805 179.1149 178.5546 57.5143 -60.2272 -59.903 179.0568 61.3153 57.1433 -63.8969 178.3616 179.9356 -60.3217 60.1989 -58.5479 61.1948 -178.2847 58.3328 178.0754 -61.404 179.9862 0.1056 0.002 -179.8787 -179.9823 -0.9868 0.0019 178.9975 -0.0058 -179.9584 179.877 -0.0756 -0.002 179.7677 -179.035 0.7347 0.0057 -179.9266 179.9583 0.026 -0.0018 179.9305 -179.7716 0.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6544 LenP2D= 21373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.73D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00367 0.00396 0.00464 0.00496 0.00628 0.00936 0.00997 0.01616 0.02152 0.02157 0.02158 0.02161 0.02183 0.02202 0.02234 0.02278 0.02417 0.03526 0.03567 0.04430 0.04786 0.04826 0.04870 0.05028 0.05547 0.05596 0.05629 0.05644 0.06459 0.08162 0.08408 0.08427 0.08986 0.09308 0.11980 0.12251 0.12261 0.12762 0.12937 0.15532 0.15987 0.16000 0.16000 0.16000 0.16004 0.16029 0.16070 0.16424 0.17971 0.19635 0.21769 0.21902 0.21948 0.22000 0.22007 0.22529 0.23270 0.23996 0.25128 0.29566 0.29597 0.30070 0.30465 0.31610 0.33884 0.33968 0.33981 0.34002 0.34028 0.34064 0.34099 0.34133 0.34275 0.34293 0.34339 0.34551 0.35256 0.35265 0.35273 0.35295 0.35381 0.35459 0.37561 0.40514 0.42402 0.43250 0.44460 0.46417 0.47040 0.47997 0.48397 0.53262 RFO step: Lambda=-1.70717378D-07. 1 2 3 0.00227000 0.00000325 0.00000000 0.00000251 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.80483 1.87121 2.78129 2.79144 1.94664 2.90758 2.09247 2.11581 2.87789 2.09872 2.91247 2.09660 2.11925 2.92045 2.09957 2.09292 2.91769 2.09620 2.09631 2.67733 2.68109 2.08937 2.09070 2.09095 2.67127 2.07407 2.66890 2.07057 2.67232 2.07093 2.67442 2.07130 2.07088 1.89917 2.00338 1.91838 1.95621 1.91993 1.90654 1.98493 1.89686 1.88398 1.86927 1.82401 1.95291 1.91107 1.96643 1.88343 1.92234 1.94033 1.88782 1.96629 1.90735 1.90261 1.85689 1.97105 1.90705 1.89714 1.90448 1.92147 1.85928 1.96873 1.90595 1.90831 1.91113 1.91092 1.85534 2.10094 2.10316 2.07886 1.94607 1.93724 1.93686 1.88170 1.88147 1.87774 2.10462 2.08670 2.09187 2.10091 2.07740 2.10481 2.09487 2.09345 2.09485 2.09833 2.09255 2.09231 2.08875 2.09688 2.09754 -3.14030 -1.00734 1.12910 3.13709 -1.06542 1.02159 0.91311 2.99379 -1.20238 -3.14095 1.04808 -0.99939 -0.93634 -3.03050 1.20522 -1.09629 3.06282 0.93674 3.10031 0.97623 -1.14985 1.07861 -1.04548 3.11163 2.46061 -0.70388 -1.77330 1.34540 0.33061 -2.83387 3.13347 1.01041 -1.01205 -1.06718 3.09294 1.07048 0.95562 -1.16744 3.09329 -3.13588 1.01810 -1.00526 -1.01137 -3.14058 1.11925 1.02331 -1.10590 -3.12925 -3.13907 -1.04077 1.04638 -1.01278 1.08551 -3.11052 1.01497 3.11326 -1.08277 3.11008 -0.03136 -0.00894 3.13281 -3.11342 0.03986 0.00557 -3.12434 0.00580 3.14081 -3.13595 -0.00093 0.00093 -3.14063 3.13065 -0.01090 0.00080 3.13721 -3.13421 0.00220 -0.00414 -3.14055 3.13742 0.00101 -0.00012 0.00006 0.00006 0.00005 0.00003 0.00010 0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00065 0.00005 0.00025 0.00024 0.00007 -0.00021 0.00004 0.00000 0.00024 0.00007 -0.00001 0.00004 -0.00001 0.00009 0.00000 0.00000 0.00008 0.00003 0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00003 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00030 -0.00010 0.00002 -0.00015 -0.00037 0.00017 0.00028 0.00004 0.00004 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0.00009 -0.00006 0.00032 0.00017 -0.00014 -0.00012 -0.00005 -0.00003 0.00007 0.00005 0.00022 0.00020 0.00005 0.00005 0.00010 0.00001 0.00002 0.00042 -0.00001 -0.00004 -0.00023 -0.00001 -0.00003 -0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00009 0.00001 0.00003 0.00009 0.00007 -0.00003 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00004 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00039 -0.00006 -0.00009 -0.00016 -0.00001 -0.00005 -0.00013 0.00024 -0.00012 0.00009 0.00033 0.00004 -0.00011 0.00004 -0.00026 -0.00003 -0.00007 -0.00025 0.00015 0.00004 0.00017 -0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00007 -0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00006 0.00008 0.00004 -0.00015 0.00011 0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00256 0.00284 0.00275 -0.00051 -0.00026 -0.00026 -0.00016 0.00010 0.00009 -0.00090 -0.00075 -0.00061 -0.00123 -0.00107 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0.00015 0.00011 0.00020 -0.00001 -0.00017 0.00006 -0.00007 0.00002 0.00016 0.00001 -0.00003 -0.00003 -0.00004 0.00010 0.00003 -0.00004 0.00001 0.00005 -0.00006 -0.00001 -0.00004 -0.00009 0.00011 0.00004 0.00000 0.00001 -0.00005 0.00004 0.00005 -0.00002 -0.00003 0.00003 -0.00013 0.00010 -0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00001 0.00588 0.00601 0.00571 -0.00011 0.00017 0.00007 0.00055 0.00083 0.00073 -0.00197 -0.00182 -0.00165 -0.00267 -0.00252 -0.00235 -0.00047 -0.00060 -0.00015 -0.00019 -0.00032 0.00013 -0.00057 -0.00070 -0.00025 -0.00026 -0.00017 0.00004 0.00012 -0.00026 -0.00017 0.00054 0.00058 0.00058 0.00009 0.00013 0.00013 0.00025 0.00029 0.00029 -0.00054 -0.00063 -0.00055 -0.00057 -0.00065 -0.00057 -0.00045 -0.00054 -0.00046 -0.00027 -0.00016 -0.00025 -0.00025 -0.00015 -0.00023 -0.00022 -0.00012 -0.00020 0.00005 -0.00001 -0.00003 -0.00010 -0.00010 -0.00043 -0.00001 -0.00034 0.00007 0.00007 0.00014 0.00014 0.00001 -0.00002 0.00035 0.00031 -0.00007 -0.00014 -0.00006 -0.00013 0.00003 0.00010 0.00007 0.00014 2.80423 1.87132 2.78165 2.79170 1.94672 2.90779 2.09250 2.11577 2.87791 2.09878 2.91243 2.09663 2.11925 2.92047 2.09959 2.09294 2.91769 2.09625 2.09636 2.67739 2.68110 2.08937 2.09072 2.09099 2.67120 2.07411 2.66890 2.07066 2.67239 2.07094 2.67438 2.07132 2.07089 1.89956 2.00302 1.91818 1.95606 1.91977 1.90613 1.98497 1.89737 1.88390 1.86940 1.82426 1.95290 1.91126 1.96641 1.88340 1.92201 1.94026 1.88743 1.96645 1.90747 1.90281 1.85688 1.97089 1.90710 1.89707 1.90451 1.92163 1.85929 1.96870 1.90592 1.90827 1.91123 1.91095 1.85531 2.10095 2.10321 2.07880 1.94605 1.93720 1.93677 1.88181 1.88151 1.87774 2.10463 2.08665 2.09191 2.10096 2.07738 2.10479 2.09490 2.09332 2.09495 2.09832 2.09249 2.09237 2.08873 2.09692 2.09753 -3.13442 -1.00133 1.13481 3.13697 -1.06525 1.02166 0.91366 2.99462 -1.20165 3.14027 1.04626 -1.00104 -0.93901 -3.03302 1.20286 -1.09676 3.06221 0.93659 3.10013 0.97591 -1.14971 1.07804 -1.04618 3.11138 2.46035 -0.70405 -1.77326 1.34552 0.33035 -2.83405 3.13401 1.01099 -1.01147 -1.06710 3.09307 1.07060 0.95588 -1.16714 3.09358 -3.13642 1.01747 -1.00580 -1.01194 -3.14123 1.11868 1.02286 -1.10644 -3.12971 -3.13933 -1.04093 1.04614 -1.01303 1.08537 -3.11075 1.01474 3.11314 -1.08297 3.11014 -0.03138 -0.00897 3.13271 -3.11351 0.03943 0.00556 -3.12468 0.00587 3.14088 -3.13581 -0.00079 0.00094 -3.14065 3.13100 -0.01059 0.00073 3.13706 -3.13428 0.00206 -0.00411 -3.14045 3.13748 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000020 0.009721 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.585022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 30 3 5 22 4 15 16 8 17 6 18 19 7 20 21 9 23 24 10 11 25 26 27 12 28 13 29 14 31 14 32 33 1.4843 0.9902 1.4718 1.4772 1.0301 1.5386 1.1073 1.1196 1.5229 1.1106 1.5412 1.1095 1.1215 1.5454 1.111 1.1075 1.544 1.1093 1.1093 1.4168 1.4188 1.1056 1.1063 1.1065 1.4136 1.0975 1.4123 1.0957 1.4141 1.0959 1.4152 1.0961 1.0959 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 3 3 5 2 2 2 4 4 15 1 1 1 3 3 8 2 2 2 6 6 18 5 5 5 7 7 20 6 6 6 9 9 23 4 4 10 7 7 7 25 25 26 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 22 22 4 15 16 15 16 16 3 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 23 24 23 24 24 10 11 11 25 26 27 26 27 27 12 28 28 13 29 29 14 31 31 14 32 32 13 33 33 108.8147 114.7853 109.9149 112.0825 110.0037 109.2369 113.7281 108.682 107.9438 107.1012 104.5081 111.8935 109.4962 112.6682 107.9128 110.1418 111.1728 108.164 112.6602 109.2834 109.0116 106.3918 112.9329 109.2658 108.6978 109.1188 110.0923 106.5291 112.8 109.2028 109.3381 109.4999 109.4876 106.3033 120.3752 120.5023 119.1098 111.5014 110.9957 110.9742 107.8137 107.8 107.5865 120.5856 119.559 119.8554 120.3732 119.0264 120.597 120.0274 119.9457 120.0258 120.2256 119.8941 119.8803 119.6765 120.1426 120.1803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 30 30 30 5 5 5 22 22 22 3 3 3 22 22 22 2 2 2 15 15 15 16 16 16 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 4 4 11 11 4 4 10 10 8 8 28 28 8 8 29 29 10 10 31 31 11 11 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 8 17 4 15 16 4 15 16 6 18 19 6 18 19 1 8 17 1 8 17 1 8 17 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 -179.9259 -57.7162 64.6928 179.7418 -61.0441 58.5331 52.3176 171.5317 -68.8911 180.0369 60.0503 -57.261 -53.6484 -173.635 69.0537 -62.8126 175.4866 53.6711 177.6348 55.9339 -65.8815 61.7995 -59.9013 178.2832 140.9824 -40.3292 -101.6025 77.0859 18.9426 -162.3691 179.5347 57.8923 -57.9863 -61.1451 177.2125 61.3339 54.7532 -66.8892 177.2322 -179.6727 58.3326 -57.597 -57.9474 -179.9421 64.1283 58.6313 -63.3634 -179.293 -179.8552 -59.6318 59.9534 -58.028 62.1954 -178.2195 58.1533 178.3767 -62.0381 178.1945 -1.7969 -0.512 179.4966 -178.3858 2.2837 0.3191 -179.0115 0.3322 179.9554 -179.6765 -0.0533 0.0533 -179.9447 179.3732 -0.6248 0.0458 179.7487 -179.5771 0.1258 -0.2373 -179.9401 179.7607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879709 0.000000 2.430114 1.456069 0.000000 1.426974 2.461799 1.533561 0.000000 4.216468 1.458156 2.400146 3.764637 0.000000 5.133335 2.451045 3.753747 4.911852 1.527690 0.000000 6.521747 3.806935 4.922048 6.240909 2.522012 1.529116 0.000000 2.382152 3.801890 2.517973 1.512915 4.917967 6.225879 7.439621 0.000000 7.586168 4.971716 6.235157 7.432628 3.875662 2.520807 1.520365 8.731592 0.000000 3.610291 4.598073 3.325677 2.500173 5.627288 6.948305 8.110252 1.384329 9.413317 0.000000 2.728715 4.598495 3.326037 2.500254 5.615434 6.942711 8.090253 1.384394 9.408107 2.416091 0.000000 4.725528 5.900968 4.547281 3.781877 6.843844 8.228685 9.318460 2.397451 10.672709 1.394766 2.789809 0.000000 4.091873 5.901373 4.547596 3.782001 6.834163 8.224042 9.301126 2.397507 10.668194 2.789696 1.394914 2.415945 0.000000 4.917907 6.454723 5.048565 4.281245 7.372778 8.797117 9.859056 2.768330 11.247516 2.415830 2.416100 1.394738 1.394943 0.000000 3.371282 2.102950 1.097078 2.163812 2.654088 4.064853 5.064964 2.747151 6.432303 3.104809 3.727142 4.268624 4.740561 4.963601 0.000000 2.686974 2.092067 1.098000 2.160862 2.628775 4.047050 5.033979 2.753943 6.416888 3.739577 3.109084 4.755233 4.277235 4.976701 1.773596 0.000000 2.036821 2.704765 2.170364 1.097568 4.071041 5.033273 6.431847 2.149592 7.511717 2.641484 3.346071 4.008554 4.504191 4.766930 2.525494 3.071974 0.000000 4.833439 2.103036 2.647631 4.077605 1.096736 2.152310 2.752240 5.056802 4.153574 5.519300 5.877952 6.681918 6.981123 7.333781 2.426477 2.979375 4.287729 0.000000 4.375157 2.105692 2.654327 4.070175 1.096913 2.155427 2.738742 5.053286 4.161368 5.892495 5.499332 6.995013 6.667254 7.334556 3.014431 2.405520 4.623089 1.773193 0.000000 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85957 0.93704 0.91412 1.21836 1.00007 1.25646 0.42038 0.25293 0.46537 1.15933 0.83095 0.83629 0.76181 0.90457 0.96468 1.19242 0.05986 0.10310 0.42977 1.17429 0.81413 0.73588 0.61067 0.81487 0.92892 0.91443 0.01731 0.21571 0.17973 1.17435 0.81396 0.73914 0.61434 0.91101 0.72441 0.94893 0.11460 -0.00188 0.19032 1.17429 0.81421 0.73295 0.60829 0.84832 0.91143 0.89416 0.03492 0.19811 0.16928 1.17427 0.81419 0.72684 0.59872 0.86445 0.90257 0.90827 0.05363 0.16017 0.16770 1.17425 0.81428 0.72601 0.58552 0.86498 0.90822 0.90287 0.04305 0.17283 0.16172 1.17434 0.81386 0.75747 0.37059 0.88861 0.87246 0.85986 -0.08916 0.01457 -0.07024 1.17422 0.81434 0.72684 0.66922 0.88674 0.91876 0.91723 0.15243 0.22013 0.21721 1.17433 0.81402 0.75049 0.53364 0.90392 0.87094 0.87077 0.12633 0.16900 0.23710 1.17433 0.81400 0.75074 0.52703 0.90412 0.88388 0.85549 0.09684 0.24801 0.15726 1.17438 0.81411 0.75594 0.50609 0.89972 0.87135 0.85356 0.05749 0.18677 0.11309 1.17438 0.81410 0.75557 0.50993 0.90113 0.86155 0.86143 0.05047 0.10531 0.19545 1.17438 0.81414 0.75547 0.51732 0.91377 0.86023 0.85230 0.16348 0.09342 0.10338 0.51857 0.25256 0.51919 0.27363 0.52124 0.26120 0.52120 0.27361 0.52292 0.29685 0.51856 0.29875 0.51595 0.27071 0.50786 0.23206 0.51927 0.28435 0.51935 0.28425 0.51632 0.26719 0.51548 0.27179 0.51559 0.27360 0.52056 0.23248 0.51641 0.19968 0.49574 0.15152 0.52104 0.24826 0.52108 0.24785 0.52062 0.24631 1.0424 -0.3337 -0.1627 1.1066 -80.9938 -83.0398 -84.7725 0.4152 2.4070 -1.5180 1.9416 -0.1044 -1.8371 0.4152 2.4070 -1.5180 89.8367 5.5694 4.4766 26.7689 -8.7652 -17.8794 28.3632 6.6510 10.2773 -4.3164 -6774.0573 -461.7616 -339.1706 -77.9019 -79.7797 -0.8851 9.7087 -9.8216 -3.4724 -1167.5697 -1180.2849 -122.4299 -32.8570 18.4234 12.6795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826399 0.000000 2.390522 1.471796 0.000000 1.484253 2.466348 1.538626 0.000000 4.176207 1.477169 2.484161 3.823285 0.000000 5.070240 2.490364 3.836486 4.950093 1.541211 0.000000 6.491355 3.874263 5.055654 6.329995 2.572913 1.545434 0.000000 2.491584 3.830691 2.548088 1.522915 5.028230 6.310496 7.595213 0.000000 7.548875 5.063559 6.381567 7.520869 3.951221 2.573234 1.543974 8.879418 0.000000 3.715659 4.713665 3.497109 2.551198 5.868477 7.127963 8.392070 1.416783 9.666122 0.000000 2.940163 4.622377 3.282884 2.554519 5.678787 7.025347 8.219589 1.418770 9.553742 2.444573 0.000000 4.877361 6.023029 4.705555 3.853412 7.094098 8.427444 9.626848 2.458364 10.955305 1.413576 2.826368 0.000000 4.312322 5.950759 4.547528 3.853173 6.937635 8.340281 9.476809 2.456395 10.856035 2.822200 1.412320 2.446305 0.000000 5.120518 6.551399 5.138366 4.364747 7.564581 8.970036 10.121019 2.842136 11.502545 2.449205 2.451519 1.414132 1.415241 0.000000 3.362712 2.113330 1.107288 2.164463 2.750507 4.163551 5.225117 2.752315 6.611309 3.304951 3.611640 4.430137 4.663367 5.007125 0.000000 2.615264 2.178526 1.119637 2.163893 2.806018 4.231973 5.279516 2.776940 6.672218 3.923921 2.999174 4.927295 4.226851 5.053969 1.791313 0.000000 2.129959 2.641922 2.156836 1.110597 4.046744 4.970784 6.413487 2.171982 7.488752 2.654034 3.450224 4.059551 4.617485 4.863890 2.511149 3.074561 0.000000 4.816069 2.105888 2.728390 4.134980 1.109473 2.176153 2.825393 5.160443 4.257349 5.784227 5.900289 6.944615 7.041897 7.506117 2.526492 3.141957 4.265669 0.000000 4.390032 2.171671 2.782559 4.200740 1.121461 2.181535 2.775218 5.253836 4.220484 6.237639 5.632701 7.356416 6.850643 7.627219 3.139471 2.637757 4.676205 1.786298 0.000000 4.827230 2.724285 4.112233 5.035518 2.177094 1.111045 2.178887 6.464444 2.798263 7.416932 7.083808 8.736461 8.454366 9.199142 4.688314 4.411893 5.112242 3.092377 2.553108 0.000000 5.272801 2.714717 4.102173 5.028973 2.167108 1.107528 2.188830 6.426491 2.817474 7.078986 7.326469 8.425142 8.633603 9.124949 4.316902 4.741294 4.802281 2.502561 3.092182 1.777979 0.000000 2.399421 1.030116 2.064020 2.614247 2.094582 2.685517 4.140637 4.071147 5.153712 5.106723 4.736337 6.423978 6.131844 6.861344 2.969712 2.537933 2.841095 2.984632 2.559246 2.480136 2.973754 0.000000 6.938888 4.170407 5.193909 6.544222 2.802691 2.178654 1.109262 7.703167 2.181218 8.357515 8.387835 9.539561 9.566586 10.094753 5.125405 5.470538 6.581607 2.599871 3.088922 3.093637 2.539645 4.669502 0.000000 6.592911 4.164207 5.185911 6.533750 2.799065 2.180451 1.109320 7.717515 2.181103 8.628050 8.158758 9.797045 9.386318 10.142704 5.425302 5.170809 6.796882 3.159492 2.536113 2.534155 3.100613 4.361316 1.775366 0.000000 8.534342 6.004399 7.247464 8.470701 4.770642 3.537213 2.204016 9.778094 1.105645 10.555973 10.404246 11.807038 11.671614 12.324273 7.406267 7.460888 8.480185 4.952451 4.899410 3.815447 3.833032 6.149107 2.528345 2.528973 0.000000 7.737692 5.225633 6.593345 7.625038 4.275478 2.838401 2.198167 9.014417 1.106350 9.682471 9.828394 11.005748 11.134119 11.675645 6.755910 7.052415 7.430644 4.470741 4.790878 3.159099 2.631729 5.357644 2.547896 3.107759 1.787425 0.000000 7.428333 5.221496 6.587587 7.616902 4.273458 2.840639 2.197993 9.027462 1.106481 9.918947 9.633075 11.231502 10.979181 11.717830 6.987812 6.821553 7.624142 4.819697 4.452551 2.611701 3.180536 5.090871 3.107721 2.546459 1.787376 1.785512 0.000000 4.030328 4.627740 3.642663 2.752067 5.784357 6.918169 8.200720 2.178554 9.396897 1.097548 3.439318 2.178873 3.919737 3.442674 3.323454 4.332013 2.407395 5.615646 6.335424 7.276398 6.704761 5.091051 8.111141 8.573129 10.303466 9.292942 9.701859 0.000000 2.645521 4.453245 3.262590 2.746692 5.432220 6.722594 7.879438 2.173025 9.184719 3.433577 1.095700 3.921984 2.184154 3.447750 3.844816 2.714415 3.788174 5.822297 5.228860 6.653044 7.154146 4.399658 8.162726 7.710066 10.020730 9.554746 9.169372 4.338849 0.000000 0.990203 3.722740 3.268269 2.032608 5.119474 5.936091 7.394960 2.661642 8.383796 3.726307 3.062184 4.791745 4.291289 5.025975 4.138962 3.522877 2.421367 5.735151 5.375272 5.641017 6.047324 3.260158 7.855436 7.533598 9.397007 8.515163 8.218736 4.051243 2.884036 0.000000 5.825210 6.807486 5.553534 4.728325 7.850438 9.149085 10.329922 3.449084 11.638153 2.178473 3.922244 1.095888 3.440652 2.179835 5.145718 5.874161 4.746191 7.598029 8.191512 9.525680 9.053610 7.269520 10.164155 10.568339 12.481074 11.615143 11.973001 2.506995 5.017831 5.700210 0.000000 4.973271 6.695215 5.315683 4.729902 7.599073 9.007553 10.081548 3.447958 11.473114 3.918279 2.176950 3.439679 1.096084 2.179429 5.500278 4.808471 5.581306 7.756189 7.372025 9.063992 9.397726 6.808595 10.209989 9.884802 12.253880 11.832084 11.551397 5.015811 2.516345 4.944280 4.346784 0.000000 6.184502 7.624406 6.196698 5.460588 8.594249 10.022669 11.136209 3.937999 12.539914 3.442970 3.444653 2.181069 2.182471 1.095864 6.011606 6.061136 5.939338 8.492561 8.618905 10.269397 10.186661 7.947104 11.074538 11.131130 13.338496 12.723093 12.773061 4.348458 4.354694 6.048014 2.512797 2.512215 0.000000 2.1524883 0.1938318 0.1906843 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6507 LenP2D= 21162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.05D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.499049256540 -597.599504365190 -0.100455108650 -597.804885018348 -0.205380653158 -597.810074287124 -0.005189268776 -597.814206979971 -0.004132692847 -597.814414774814 -0.000207794843 -597.814431858251 -0.000017083437 -597.814434114165 -0.000002255914 -597.814319969906 0.000114144259 -597.814320237170 -0.000000267264 -597.814320225642 0.000000011528 -597.814320274820 -0.000000049178 -597.814320275626 -0.000000000806 -597.814320275751 -0.000000000124 -597.814320275777 -0.000000000027 -597.814320276 15 5.956278259322e+02 -3.086491809280e+03 1.045523272671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 4160749568 MDV= 4033727063 LenX= 4033727063 LenY= 4033694938 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10115167e-01 -1.31299969e-01 -6.40106386e-02 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 8 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 1 1 -0.025416031 0.024417171 -0.014717443 0.000215233 -0.007575870 0.011841842 0.003972301 0.013581864 0.006181874 0.009065971 -0.017655070 0.001750022 -0.009071345 0.006011216 0.009524498 0.000430459 -0.007417452 -0.005223079 -0.000721175 0.003520069 0.002722877 -0.027365707 0.002221943 0.012073255 -0.005796162 -0.001664275 -0.002133825 0.007756164 -0.012742307 0.006775816 0.009145514 0.009185043 -0.017606415 0.005533428 -0.011146227 0.005997040 0.005666629 0.004435233 -0.008290837 0.012889392 -0.003874499 -0.004376131 0.001726052 -0.004630246 0.002242352 0.009341208 -0.000177102 -0.013763322 -0.004002878 -0.010501105 0.007370062 0.002181971 -0.006717845 0.001050739 -0.001754979 -0.001286497 -0.016215438 -0.000272259 0.008085402 -0.000179263 0.001281833 -0.000817546 0.005937507 0.000835469 0.009826431 0.003372500 0.002238410 -0.007829339 -0.000401021 0.001755641 0.000641296 -0.007915015 -0.007565628 -0.002094574 -0.002495377 -0.001514384 -0.001038131 0.007070910 -0.001718946 0.007180566 0.000190220 -0.004578800 -0.001979540 0.005533549 -0.006147781 0.004279872 0.001362619 0.008790484 0.009779339 0.006358506 0.003494638 -0.005157669 0.002912877 0.003241648 0.003130556 -0.005125718 0.006363630 -0.001990707 -0.001826183 0.027365707 0.008162724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.829095967890 -597.829111709828 -0.000015741938 -597.829111541122 0.000000168706 -597.829111858220 -0.000000317098 -597.829111870876 -0.000000012656 -597.829111874720 -0.000000003844 -597.829111874824 -0.000000000103 -597.829111874818 0.000000000005 -597.829111875 8 5.946559542556e+02 -3.058036336053e+03 1.031917044855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 4160749568 MDV= 4033727063 LenX= 4033727063 LenY= 4033694938 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761163 -13.964851 -9.952571 -9.914602 -9.913192 -9.909367 -9.908671 -9.908587 -9.908316 -9.906563 -9.905283 -9.885692 -9.881265 -9.876371 -0.927524 -0.809807 -0.778429 -0.710744 -0.697334 -0.675945 -0.654378 -0.618227 -0.561618 -0.548506 -0.539024 -0.523340 -0.508206 -0.472232 -0.453154 -0.423594 -0.417123 -0.402605 -0.395641 -0.392063 -0.378864 -0.374442 -0.361527 -0.356442 -0.341452 -0.333976 -0.321369 -0.316657 -0.312450 -0.302585 -0.298721 -0.286856 -0.282090 -0.271573 -0.269488 -0.234104 -0.228406 -0.214931 -0.157167 -0.043284 -0.040273 0.047455 0.085208 0.089019 0.095365 0.098123 0.106720 0.110983 0.118112 0.128815 0.133703 0.135467 0.146689 0.150333 0.154516 0.161813 0.165371 0.167096 0.173721 0.182787 0.190279 0.192774 0.199689 0.206172 0.213628 0.216182 0.220703 0.229586 0.246105 0.249874 0.261703 0.269695 0.271846 0.280557 0.284943 0.290201 0.300351 0.308395 0.317969 0.322470 0.334836 0.341239 0.347709 0.352316 0.358759 0.365957 0.370054 0.373686 0.388992 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1.389467 1.139720 1.186230 1.142804 1.242811 1.209941 1.198708 1.121612 1.390672 1.370609 1.403600 1.124542 1.606942 1.210222 1.092134 1.700832 1.697121 1.149205 1.737053 1.631345 1.471583 1.374158 1.510196 1.237269 1.541237 1.040733 1.120212 1.133875 1.355892 1.276728 1.157386 1.379349 1.208549 1.374803 1.153110 1.015666 1.420915 1.230314 1.275919 1.318818 0.916730 1.388392 1.200751 1.241953 1.116157 1.533103 1.212493 1.331432 1.258925 1.613802 1.355314 1.530682 1.392324 1.348218 1.182530 1.355210 1.344198 1.198015 1.628907 1.457152 1.329039 1.382633 1.713023 1.829067 1.660017 1.609713 2.049816 1.650667 1.587604 1.598293 1.591303 1.773320 2.043810 1.657767 2.234211 2.067275 2.198971 1.921848 2.129757 2.391296 1.981527 2.010791 1.744128 2.434542 2.271335 2.195683 2.158489 2.718710 2.719048 2.094981 1.949555 2.394674 2.435633 2.286552 2.335386 2.522909 2.546427 2.662644 2.680049 3.081508 2.982563 2.988663 3.024335 3.026347 2.953565 2.899498 3.053957 2.780228 2.790897 2.736836 2.984740 2.961877 2.890988 2.581344 2.643800 2.698896 2.608274 2.658868 2.664191 2.608433 2.613595 2.583172 2.709088 2.604818 2.696370 2.751259 2.915286 2.839965 2.963972 3.596149 4.788366 57.408415 57.411486 57.413692 57.405967 57.403485 57.407685 57.389819 57.389616 57.387054 57.373406 57.396698 57.382239 80.072668 105.850193 5.946559542556D+02 PT1146.700S 2017-05-14T10:10:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 H H -0.456549 -0.242786 -0.405938 -0.229191 -0.385961 -0.370799 -0.353728 0.407637 -0.697121 -0.450543 -0.411709 -0.232507 -0.229319 -0.247887 0.228870 0.207188 0.217560 0.205188 0.180231 0.182692 0.213338 0.260085 0.196372 0.196396 0.216497 0.212725 0.210815 0.246958 0.283902 0.352741 0.230700 0.231070 0.233072 0.00000 -9.90937 -9.90867 -9.90859 -9.90832 -9.90656 -9.90528 -9.88569 -9.88127 -9.87637 -0.92752 -0.80981 -0.77843 -0.71074 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0.96584 0.99593 1.00052 1.00484 1.03433 1.04102 1.05363 1.07094 1.08639 1.09017 1.11037 1.12185 1.13595 1.15488 1.16731 1.18431 1.19591 1.21865 1.24300 1.27561 1.32534 1.33088 1.40793 1.48799 1.58535 1.67344 22.31999 22.50177 22.52969 22.55368 22.58781 22.60712 22.63888 22.65597 22.65751 22.67652 22.68448 22.77575 31.53697 41.50333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76116 -13.96485 -9.95257 -9.91460 -9.91319 -9.90937 -9.90867 -9.90859 -9.90832 -9.90656 -9.90528 -9.88569 -9.88127 -9.87637 -0.92752 -0.80981 -0.77843 -0.71074 -0.69733 -0.67595 -0.65438 -0.61823 -0.56162 -0.54851 -0.53902 -0.52334 -0.50821 -0.47223 -0.45315 -0.42359 -0.41712 -0.40260 -0.39564 -0.39206 -0.37886 -0.37444 -0.36153 -0.35644 -0.34145 -0.33398 -0.32137 -0.31666 -0.31245 -0.30259 -0.29872 -0.28686 -0.28209 -0.27157 -0.26949 -0.23410 -0.22841 -0.21493 -0.15717 -0.04328 -0.04027 0.04745 0.08521 0.08902 0.09537 0.09812 0.10672 0.11098 0.11811 0.12882 0.13370 0.13547 0.14669 0.15033 0.15452 0.16181 0.16537 0.16710 0.17372 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85948 0.94264 0.92841 1.20674 0.97357 1.25385 0.43311 0.26591 0.47401 1.15934 0.83101 0.83228 0.76297 0.89102 1.00171 1.15748 0.07263 0.16001 0.41153 1.17434 0.81417 0.73520 0.61213 0.80436 0.93117 0.89723 0.02135 0.21849 0.16103 1.17444 0.81395 0.73772 0.64378 0.89998 0.70234 0.94523 0.11156 0.00863 0.21464 1.17435 0.81426 0.73148 0.61814 0.83137 0.91136 0.88054 0.03503 0.19939 0.16006 1.17431 0.81422 0.72541 0.61295 0.85529 0.90170 0.89772 0.05027 0.16810 0.16649 1.17431 0.81431 0.72457 0.60423 0.85256 0.90530 0.89216 0.04543 0.17351 0.15534 1.17441 0.81395 0.75514 0.40592 0.88150 0.84141 0.86214 -0.09349 0.04611 -0.11528 1.17426 0.81437 0.72515 0.68405 0.87853 0.91230 0.90791 0.15734 0.22285 0.21394 1.17439 0.81405 0.75112 0.55800 0.89546 0.83888 0.87667 0.12006 0.18381 0.23017 1.17439 0.81403 0.75161 0.55048 0.89980 0.85318 0.85826 0.09593 0.23624 0.15422 1.17442 0.81415 0.75564 0.51940 0.89415 0.84412 0.86435 0.06263 0.19522 0.09585 1.17442 0.81414 0.75522 0.52536 0.89399 0.83597 0.87297 0.04020 0.13293 0.18068 1.17443 0.81417 0.75561 0.53436 0.91041 0.83269 0.85757 0.15752 0.12365 0.08067 0.51412 0.26790 0.51041 0.28635 0.51386 0.26715 0.51611 0.28472 0.51286 0.31498 0.51297 0.30848 0.51197 0.27792 0.50006 0.23090 0.51385 0.29426 0.51393 0.29468 0.51141 0.27435 0.51082 0.27828 0.51086 0.28020 0.51553 0.24805 0.51308 0.22084 0.48794 0.16621 0.51607 0.25749 0.51604 0.25810 0.51585 0.25531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 H H -0.470098 -0.279988 -0.369478 -0.252263 -0.355987 -0.366466 -0.341725 0.428188 -0.690701 -0.442617 -0.388123 -0.219929 -0.225874 -0.241068 0.217979 0.203235 0.218986 0.199174 0.172162 0.178554 0.210116 0.269040 0.191890 0.191389 0.214245 0.210906 0.208943 0.236424 0.266079 0.345859 0.226443 0.225863 0.228840 0.00000 4.80137327e-01 -6.08367743e-02 3.79730535e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2204 -0.1546 0.0097 1.2302 -79.5389 -84.0744 -84.0009 -0.4241 1.8290 -1.0777 2.9992 -1.5364 -1.4629 -0.4241 1.8290 -1.0777 89.4132 10.1484 5.3541 23.4471 -11.3959 -16.2057 29.1657 6.8171 11.0007 -7.5631 -6960.6930 -428.1664 -367.3146 -85.6559 -89.3264 21.1156 19.4795 -29.6978 -4.1957 -1228.4236 -1230.1768 -121.3732 -36.8922 13.9640 13.6748 0 -597.8291119 8.549E-9 4.199E-5 2.2298524,-1.1422521,-1.0876003,-0.3153094,1.3598343,-0.8012736 C01 [X(C12H19N1O1)] 0.4801373 -0.0608368 0.0037973 @ -0.000029139 -0.000156941 0.000039200 -0.000054221 -0.000022692 0.000125059 0.000035055 -0.000079681 -0.000116675 0.000066955 0.000178658 -0.000006880 -0.000077079 0.000008656 -0.000059136 0.000000193 -0.000014528 0.000004045 -0.000014643 0.000022039 0.000024034 -0.000093990 0.000074798 0.000017452 -0.000002940 -0.000018862 -0.000013290 0.000082045 -0.000062458 -0.000015439 0.000091040 -0.000022640 -0.000002799 -0.000054738 0.000016561 0.000019009 0.000000598 -0.000028458 0.000029185 -0.000006912 0.000024018 -0.000034545 -0.000039110 -0.000020197 -0.000004474 0.000004418 0.000003848 0.000015620 -0.000013723 -0.000008557 0.000002799 0.000034428 -0.000013325 -0.000007378 -0.000000144 -0.000007096 -0.000007440 0.000000969 0.000013292 0.000005221 0.000011261 0.000006591 0.000008753 0.000022633 0.000038903 -0.000018638 0.000007530 -0.000014392 -0.000010648 0.000006781 -0.000000880 -0.000019413 0.000003948 0.000001824 -0.000008225 0.000006397 0.000001827 0.000009502 0.000008123 0.000016157 0.000001215 -0.000012272 0.000006039 0.000019822 -0.000039335 0.000009393 0.000004289 0.000067470 0.000047348 -0.000010006 -0.000009673 -0.000007846 0.000009203 -0.000003983 0.000008239 -0.000003023 0.000002061 0.000000362 0.000003602 174.13449999999995 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000046273 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28357.inp" -scrdir="/scratch/" chk=000046273-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 000046273 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000048 0.102753 0.029971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.709160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.6342234248 178 412 178 53 53 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826399 0.000000 2.390522 1.471796 0.000000 1.484253 2.466347 1.538626 0.000000 4.176207 1.477169 2.484161 3.823284 0.000000 5.070240 2.490364 3.836486 4.950093 1.541211 0.000000 6.491355 3.874263 5.055654 6.329994 2.572913 1.545434 0.000000 2.491584 3.830691 2.548088 1.522915 5.028230 6.310495 7.595213 0.000000 7.548875 5.063559 6.381567 7.520869 3.951221 2.573234 1.543974 8.879418 0.000000 3.715659 4.713665 3.497109 2.551198 5.868477 7.127963 8.392070 1.416784 9.666122 0.000000 2.940163 4.622377 3.282884 2.554519 5.678787 7.025347 8.219588 1.418770 9.553741 2.444573 0.000000 4.877361 6.023029 4.705555 3.853413 7.094098 8.427444 9.626848 2.458365 10.955305 1.413576 2.826369 0.000000 4.312322 5.950759 4.547529 3.853174 6.937635 8.340281 9.476810 2.456395 10.856035 2.822200 1.412320 2.446305 0.000000 5.120518 6.551399 5.138366 4.364747 7.564580 8.970036 10.121019 2.842136 11.502545 2.449205 2.451519 1.414133 1.415241 0.000000 3.362712 2.113330 1.107288 2.164464 2.750507 4.163551 5.225117 2.752316 6.611308 3.304952 3.611640 4.430137 4.663367 5.007125 0.000000 2.615264 2.178525 1.119637 2.163893 2.806017 4.231972 5.279516 2.776940 6.672217 3.923921 2.999174 4.927296 4.226852 5.053969 1.791313 0.000000 2.129958 2.641922 2.156836 1.110596 4.046744 4.970784 6.413486 2.171982 7.488752 2.654034 3.450223 4.059552 4.617484 4.863890 2.511149 3.074560 0.000000 4.816069 2.105887 2.728389 4.134980 1.109473 2.176152 2.825393 5.160443 4.257349 5.784227 5.900288 6.944616 7.041897 7.506117 2.526492 3.141956 4.265668 0.000000 4.390033 2.171672 2.782559 4.200741 1.121461 2.181535 2.775218 5.253837 4.220484 6.237639 5.632701 7.356417 6.850643 7.627220 3.139471 2.637757 4.676205 1.786299 0.000000 4.827231 2.724285 4.112234 5.035518 2.177094 1.111044 2.178887 6.464444 2.798262 7.416932 7.083808 8.736462 8.454367 9.199143 4.688315 4.411893 5.112242 3.092377 2.553109 0.000000 5.272800 2.714717 4.102172 5.028973 2.167108 1.107528 2.188829 6.426490 2.817474 7.078986 7.326469 8.425142 8.633603 9.124949 4.316902 4.741294 4.802281 2.502560 3.092182 1.777978 0.000000 2.399421 1.030116 2.064020 2.614248 2.094581 2.685516 4.140636 4.071148 5.153711 5.106724 4.736337 6.423979 6.131845 6.861344 2.969712 2.537933 2.841095 2.984632 2.559246 2.480136 2.973753 0.000000 6.938888 4.170406 5.193908 6.544221 2.802691 2.178654 1.109262 7.703167 2.181218 8.357515 8.387834 9.539561 9.566586 10.094752 5.125405 5.470537 6.581606 2.599870 3.088922 3.093637 2.539644 4.669501 0.000000 6.592912 4.164207 5.185912 6.533750 2.799066 2.180451 1.109320 7.717515 2.181103 8.628051 8.158758 9.797046 9.386318 10.142705 5.425302 5.170810 6.796882 3.159492 2.536113 2.534156 3.100613 4.361316 1.775366 0.000000 8.534342 6.004399 7.247463 8.470700 4.770642 3.537213 2.204015 9.778094 1.105644 10.555973 10.404245 11.807038 11.671614 12.324272 7.406267 7.460887 8.480185 4.952450 4.899409 3.815446 3.833032 6.149106 2.528345 2.528972 0.000000 7.737693 5.225633 6.593346 7.625038 4.275478 2.838402 2.198167 9.014417 1.106350 9.682472 9.828394 11.005749 11.134119 11.675645 6.755910 7.052414 7.430644 4.470741 4.790878 3.159098 2.631730 5.357644 2.547896 3.107759 1.787424 0.000000 7.428333 5.221496 6.587587 7.616902 4.273458 2.840639 2.197993 9.027462 1.106481 9.918947 9.633075 11.231503 10.979182 11.717830 6.987812 6.821553 7.624141 4.819697 4.452551 2.611700 3.180536 5.090871 3.107721 2.546459 1.787375 1.785512 0.000000 4.030328 4.627740 3.642663 2.752067 5.784357 6.918170 8.200720 2.178555 9.396897 1.097548 3.439318 2.178873 3.919737 3.442674 3.323454 4.332013 2.407396 5.615646 6.335424 7.276398 6.704761 5.091051 8.111141 8.573129 10.303466 9.292943 9.701860 0.000000 2.645521 4.453245 3.262590 2.746692 5.432220 6.722593 7.879438 2.173025 9.184719 3.433577 1.095701 3.921985 2.184154 3.447751 3.844816 2.714415 3.788174 5.822297 5.228860 6.653044 7.154146 4.399658 8.162726 7.710067 10.020729 9.554746 9.169372 4.338850 0.000000 0.990203 3.722740 3.268269 2.032608 5.119474 5.936091 7.394960 2.661642 8.383797 3.726307 3.062183 4.791745 4.291289 5.025975 4.138962 3.522877 2.421367 5.735151 5.375272 5.641018 6.047324 3.260159 7.855436 7.533599 9.397006 8.515164 8.218736 4.051243 2.884036 0.000000 5.825210 6.807486 5.553534 4.728325 7.850438 9.149084 10.329922 3.449084 11.638153 2.178473 3.922244 1.095887 3.440652 2.179835 5.145718 5.874161 4.746191 7.598029 8.191512 9.525680 9.053609 7.269520 10.164155 10.568339 12.481074 11.615143 11.973000 2.506995 5.017832 5.700210 0.000000 4.973271 6.695214 5.315682 4.729901 7.599073 9.007553 10.081548 3.447958 11.473114 3.918278 2.176950 3.439679 1.096084 2.179429 5.500277 4.808471 5.581305 7.756188 7.372025 9.063993 9.397726 6.808594 10.209989 9.884802 12.253879 11.832084 11.551396 5.015810 2.516344 4.944279 4.346783 0.000000 6.184502 7.624406 6.196698 5.460588 8.594248 10.022669 11.136208 3.937999 12.539914 3.442970 3.444654 2.181069 2.182471 1.095864 6.011605 6.061136 5.939338 8.492561 8.618904 10.269397 10.186660 7.947104 11.074537 11.131130 13.338495 12.723093 12.773060 4.348458 4.354694 6.048014 2.512797 2.512215 0.000000 C12H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,6,14,12,13,10,11,5,3,8,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s6;s4;s7;s8;s8;s10;s11;s12s13;s3;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1524880 0.1938318 0.1906843 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= 7503 NPrTT= 37479 LenC2= 6507 LenP2D= 21162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.05D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.540248033677 -597.647759517369 -0.107511483692 -597.815964185916 -0.168204668547 -597.824075010383 -0.008110824466 -597.828728222957 -0.004653212574 -597.829114959425 -0.000386736468 -597.829137818729 -0.000022859304 -597.829140362709 -0.000002543980 -597.829099245750 0.000041116959 -597.829099401717 -0.000000155967 -597.829099380795 0.000000020922 -597.829099434431 -0.000000053636 -597.829099436624 -0.000000002193 -597.829099436692 -0.000000000068 -597.829099436704 -0.000000000011 -597.829099437 15 5.946559780135e+02 -3.058036294307e+03 1.031916993432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783614. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.26D+02 6.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 5.79D+01 2.05D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.80D-01 4.87D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 2.94D-05 6.66D-04. 48 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 9.35D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 7.96D-13 8.39D-08. 1 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 4.22D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.389 12.750 115.920 -10.938 12.543 114.774 264.599 32.131 213.613 -27.108 41.182 210.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.500S 2017-05-14T10:16:22.000+02:00 -18.76116 -13.96485 -9.95257 -9.91461 -9.91319 -9.90937 -9.90867 -9.90859 -9.90832 -9.90656 -9.90528 -9.88569 -9.88126 -9.87637 -0.92753 -0.80981 -0.77843 -0.71074 -0.69733 -0.67595 -0.65438 -0.61823 -0.56162 -0.54851 -0.53902 -0.52334 -0.50821 -0.47223 -0.45315 -0.42359 -0.41712 -0.40260 -0.39564 -0.39206 -0.37886 -0.37444 -0.36153 -0.35644 -0.34145 -0.33398 -0.32137 -0.31666 -0.31245 -0.30259 -0.29872 -0.28686 -0.28209 -0.27157 -0.26949 -0.23410 -0.22841 -0.21493 -0.15717 -0.04329 -0.04027 0.04745 0.08521 0.08902 0.09536 0.09812 0.10672 0.11097 0.11811 0.12882 0.13370 0.13546 0.14669 0.15033 0.15451 0.16181 0.16537 0.16710 0.17372 0.18279 0.19028 0.19277 0.19969 0.20617 0.21362 0.21618 0.22070 0.22959 0.24610 0.24987 0.26170 0.26969 0.27185 0.28056 0.28492 0.29019 0.30035 0.30839 0.31797 0.32247 0.33483 0.34124 0.34772 0.35232 0.35876 0.36595 0.37006 0.37369 0.38899 0.39172 0.40194 0.40768 0.41642 0.42363 0.43348 0.44119 0.45836 0.47964 0.48823 0.49087 0.49469 0.49770 0.51591 0.55928 0.56567 0.60048 0.61844 0.62773 0.64392 0.65726 0.69845 0.73523 0.74394 0.76114 0.77727 0.81171 0.83977 0.85901 0.86474 0.90664 0.91105 0.92404 0.94576 0.95925 0.96584 0.99593 1.00053 1.00484 1.03433 1.04102 1.05364 1.07094 1.08639 1.09017 1.11036 1.12185 1.13595 1.15488 1.16731 1.18431 1.19591 1.21865 1.24300 1.27561 1.32534 1.33087 1.40793 1.48800 1.58535 1.67344 22.31999 22.50177 22.52969 22.55368 22.58781 22.60712 22.63888 22.65596 22.65751 22.67652 22.68448 22.77575 31.53697 41.50332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 H H -0.470120 -0.279979 -0.369520 -0.252225 -0.356021 -0.366488 -0.341713 0.428140 -0.690717 -0.442571 -0.388076 -0.219928 -0.225927 -0.241036 0.217986 0.203248 0.218980 0.199189 0.172178 0.178559 0.210125 0.269038 0.191891 0.191393 0.214245 0.210911 0.208947 0.236434 0.266058 0.345856 0.226449 0.225873 0.228823 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 N C C C C C C C C C C C C -0.124264 -0.010941 0.051714 -0.033246 0.015347 0.022195 0.041570 0.428140 -0.056615 -0.206136 -0.122018 0.006520 -0.000055 -0.012213 0.00000 -4.80176474e-01 -6.03064633e-02 3.45027983e-03 1.88388895e+02 1.27500021e+01 1.15920308e+02 -1.09382381e+01 1.25430682e+01 1.14774219e+02 -9.4295 -5.2611 -0.0007 -0.0005 -0.0004 7.8471 22.5880 36.2196 42.4868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3874 35.4284 42.4762 60.3145 92.5207 102.5993 131.0845 156.5606 191.1225 215.3728 230.4382 234.0308 297.8395 318.8690 355.0772 405.0218 414.1100 440.8763 517.4683 544.2507 615.8260 623.7765 707.2394 728.0304 737.3433 771.3590 800.1640 809.5439 857.5609 877.1723 893.9868 923.8899 933.6469 978.9618 988.9105 994.7579 996.4281 1016.7512 1025.1506 1037.7085 1052.5228 1080.9582 1082.0649 1123.8693 1143.9656 1155.2417 1171.4076 1180.9014 1193.6234 1205.0232 1222.9386 1250.5763 1272.1573 1277.7918 1282.3082 1285.0882 1311.4702 1336.3066 1339.5045 1357.0187 1385.8037 1386.8493 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