Gaussian 09 GINC-KIMIK2025 CBGUSER 000013664 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9113.inp" -scrdir="/scratch/" chk=000013664.chk nprocshared=4 mem=7GB #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 000013664 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 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 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 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 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 3 9 22 3 4 8 5 6 14 15 7 16 17 7 18 19 20 21 9 10 11 12 23 13 24 13 25 26 1.3651 1.3789 1.0109 1.3793 1.4907 1.4233 1.4864 1.5412 1.0969 1.0956 1.54 1.0964 1.0954 1.5406 1.0959 1.0978 1.0959 1.0978 1.3993 1.4097 1.3997 1.3994 1.0863 1.3976 1.085 1.3931 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 3 3 4 1 1 2 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 9 22 22 4 8 8 2 5 5 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 109.6733 125.4088 124.9178 122.2917 107.3736 130.3247 108.5573 125.0321 126.3954 111.1767 108.6833 110.609 109.2751 109.5153 107.4951 109.7002 109.0276 111.077 109.4431 109.8215 107.7315 112.1753 109.4014 109.3941 109.9352 108.8346 106.9585 112.1859 109.4382 109.4028 109.9704 108.777 106.922 106.9501 134.3782 118.6716 107.4446 129.9842 122.5712 119.2932 120.7823 119.9245 117.6485 121.4169 120.9345 120.7793 119.5125 119.7082 121.0359 119.4058 119.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 22 3 3 22 22 4 4 8 8 3 3 3 8 8 8 3 3 4 4 1 1 1 2 2 2 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 1 1 8 8 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 9 9 9 9 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 2 5 8 11 8 11 1 5 1 5 6 14 15 6 14 15 9 10 9 10 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 1 11 1 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 0.299 178.9567 -179.5797 -0.922 -0.1237 179.8332 179.7558 -0.2874 -179.3096 2.0558 -0.3501 -178.9847 -16.2102 104.1017 -138.1097 165.0923 -74.5958 43.1928 0.2717 -179.6132 179.1179 -0.7669 166.0791 -74.0874 44.4785 -15.5018 104.3317 -137.1024 44.2135 166.4832 -76.6559 -75.7477 46.5219 163.3828 166.7469 -70.9834 45.8775 43.1464 165.4939 -77.6632 -76.433 45.9146 162.7575 165.4968 -72.1556 44.6873 -60.1481 177.8071 61.022 177.8862 55.8413 -60.9437 61.0437 -61.0012 -177.7862 -0.0928 179.9464 179.8133 -0.1474 179.9782 -0.0452 0.1038 -179.9197 -179.8439 0.0731 0.1072 -179.9757 -0.0268 179.9839 179.9965 0.0072 -0.025 179.96 -179.9425 0.0426 -0.0133 -179.9983 179.976 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5183 LenP2D= 18177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.05D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00537 0.00549 0.01112 0.01386 0.01752 0.01939 0.02008 0.02027 0.02035 0.02063 0.02086 0.02106 0.02132 0.02139 0.02155 0.02875 0.02935 0.04223 0.04423 0.04823 0.05265 0.05880 0.06023 0.07339 0.08080 0.08150 0.08981 0.09100 0.09129 0.11171 0.12164 0.15049 0.16000 0.16000 0.16006 0.16068 0.18468 0.19502 0.21973 0.22579 0.23656 0.24404 0.24632 0.25413 0.27402 0.27615 0.28397 0.33191 0.33317 0.33924 0.33972 0.34035 0.34072 0.34137 0.34160 0.34190 0.34365 0.35171 0.35218 0.35255 0.35414 0.38635 0.39268 0.41090 0.42592 0.45072 0.45348 0.45820 0.46123 0.46450 0.48058 0.50108 RFO step: Lambda=-5.06953215D-07. 1 2 3 0.00148695 0.00000118 0.00000000 0.00000099 0.00000064 0.00000064 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.65985 2.64961 1.92309 2.63620 2.85553 2.74113 2.84358 2.93499 2.09882 2.09422 2.93750 2.09912 2.09613 2.92951 2.09167 2.09504 2.09112 2.09382 2.72813 2.68343 2.66594 2.66379 2.07157 2.66724 2.07154 2.69465 2.07113 2.07100 1.90610 2.18619 2.19088 2.13899 1.87105 2.27314 1.90724 2.17547 2.20045 1.92561 1.92628 1.93249 1.91127 1.91593 1.85086 1.90404 1.92805 1.94256 1.91230 1.91878 1.85771 1.95132 1.91696 1.90682 1.91697 1.90120 1.86862 1.94877 1.91083 1.90507 1.92348 1.90268 1.87127 1.87090 2.33987 2.07241 1.86949 2.27739 2.13630 2.07901 2.10361 2.10056 2.05163 2.12361 2.10795 2.11367 2.08996 2.07955 2.11335 2.08542 2.08442 0.00059 3.13418 3.13890 -0.01069 0.00131 3.14035 -3.13699 0.00205 -3.14096 0.00878 -0.00223 -3.13568 -0.27095 1.84367 -2.39555 2.87423 -1.29434 0.74963 0.00300 3.14015 3.14142 -0.00461 2.88636 -1.29376 0.76605 -0.26458 1.83849 -2.38489 0.79549 2.92815 -1.31029 -1.32805 0.80462 2.84936 2.92986 -1.22066 0.82408 0.78286 2.91780 -1.32197 -1.32984 0.80510 2.84851 2.91755 -1.23069 0.81271 -1.10192 3.05359 1.00431 3.04861 0.92093 -1.12835 1.00713 -1.12054 3.11336 -0.00264 3.14125 -3.14059 0.00330 -3.13847 0.00507 -0.00171 -3.14135 -3.14135 0.00142 -0.00264 3.14012 -0.00034 -3.14142 3.13931 -0.00178 0.00049 -3.14067 3.14092 -0.00024 0.00099 -3.14104 -3.14111 0.00005 0.00020 -0.00019 -0.00004 -0.00007 -0.00003 0.00005 0.00001 0.00006 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 0.00002 -0.00009 0.00002 -0.00007 0.00000 0.00001 0.00004 0.00012 0.00008 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00008 0.00005 -0.00004 0.00003 0.00002 -0.00008 0.00003 0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 0.00003 0.00000 -0.00010 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00006 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00009 0.00007 -0.00004 0.00010 -0.00006 -0.00007 -0.00002 0.00009 -0.00008 0.00007 -0.00004 0.00007 0.00005 -0.00006 -0.00014 0.00010 0.00002 0.00005 0.00004 -0.00007 -0.00010 0.00008 -0.00005 0.00003 0.00000 0.00004 -0.00013 0.00005 -0.00006 0.00007 0.00001 0.00007 -0.00004 0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00004 -0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00011 -0.00008 -0.00001 0.00007 -0.00005 0.00003 0.00013 -0.00005 0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00017 -0.00027 -0.00004 -0.00014 0.00012 0.00020 0.00014 -0.00004 0.00004 -0.00003 0.00003 -0.00004 0.00017 0.00011 -0.00007 -0.00003 -0.00004 0.00005 0.00009 0.00008 0.00022 0.00025 0.00032 0.00014 0.00017 0.00024 0.00015 0.00018 0.00025 0.00028 0.00030 0.00038 0.00020 0.00023 0.00031 0.00024 0.00027 0.00034 -0.00046 -0.00048 -0.00061 -0.00052 -0.00053 -0.00066 -0.00058 -0.00060 -0.00073 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00058 -0.00046 -0.00009 -0.00026 -0.00004 0.00009 -0.00005 0.00021 -0.00010 -0.00010 0.00010 -0.00014 -0.00016 0.00017 -0.00028 0.00004 -0.00023 0.00000 0.00007 0.00001 0.00022 0.00014 -0.00001 0.00008 -0.00003 0.00011 -0.00009 -0.00002 0.00006 -0.00055 0.00048 -0.00009 0.00014 -0.00005 -0.00020 -0.00008 0.00028 0.00027 -0.00037 -0.00020 0.00010 0.00007 0.00013 0.00022 0.00021 -0.00008 -0.00046 -0.00008 0.00018 0.00041 -0.00022 0.00036 -0.00021 -0.00011 -0.00026 -0.00007 -0.00001 0.00010 -0.00011 0.00013 -0.00005 -0.00009 -0.00019 0.00028 0.00008 0.00016 -0.00024 -0.00008 -0.00005 0.00013 0.00001 0.00011 -0.00012 -0.00012 0.00011 0.00001 0.00015 -0.00012 -0.00002 0.00169 0.00229 -0.00057 0.00002 -0.00093 -0.00057 0.00135 0.00170 -0.00188 -0.00248 -0.00174 -0.00234 0.00219 0.00224 0.00205 0.00201 0.00206 0.00187 0.00115 0.00110 0.00131 0.00125 0.00085 0.00055 0.00085 0.00154 0.00124 0.00154 -0.00125 -0.00139 -0.00162 -0.00102 -0.00117 -0.00139 -0.00127 -0.00142 -0.00165 -0.00080 -0.00098 -0.00099 -0.00091 -0.00109 -0.00111 -0.00081 -0.00099 -0.00100 0.00082 0.00095 0.00100 0.00098 0.00110 0.00115 0.00146 0.00159 0.00164 -0.00014 -0.00046 -0.00009 -0.00042 0.00041 -0.00010 0.00035 -0.00016 -0.00012 -0.00022 0.00028 0.00019 -0.00018 -0.00041 0.00032 0.00010 -0.00010 -0.00001 -0.00001 0.00008 0.00005 -0.00003 0.00027 0.00019 0.00068 -0.00044 -0.00009 -0.00036 -0.00006 0.00010 -0.00005 0.00021 -0.00008 -0.00007 0.00009 -0.00011 -0.00012 0.00014 -0.00025 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0.00091 -0.00014 -0.00047 -0.00005 -0.00037 0.00045 -0.00004 0.00032 -0.00017 -0.00016 -0.00023 0.00025 0.00018 -0.00018 -0.00040 0.00031 0.00009 -0.00009 0.00000 -0.00002 0.00007 0.00006 -0.00003 0.00029 0.00019 2.66053 2.64918 1.92300 2.63583 2.85547 2.74123 2.84353 2.93520 2.09874 2.09415 2.93759 2.09901 2.09601 2.92965 2.09142 2.09510 2.09091 2.09383 2.72821 2.68338 2.66610 2.66390 2.07156 2.66731 2.07152 2.69473 2.07105 2.07098 1.90618 2.18556 2.19144 2.13885 1.87130 2.27303 1.90696 2.17537 2.20082 1.92580 1.92598 1.93225 1.91143 1.91605 1.85093 1.90412 1.92836 1.94250 1.91189 1.91873 1.85782 1.95162 1.91682 1.90713 1.91680 1.90109 1.86840 1.94857 1.91087 1.90511 1.92344 1.90283 1.87129 1.87077 2.33971 2.07269 1.86956 2.27761 2.13602 2.07897 2.10350 2.10071 2.05168 2.12370 2.10780 2.11353 2.09018 2.07948 2.11348 2.08537 2.08434 0.00232 3.13660 3.13828 -0.01062 0.00037 3.13977 -3.13558 0.00382 3.14018 0.00603 -0.00401 -3.13816 -0.26864 1.84611 -2.39336 2.87619 -1.29224 0.75148 0.00417 3.14121 -3.14029 -0.00325 2.88714 -1.29324 0.76686 -0.26299 1.83981 -2.38327 0.79446 2.92701 -1.31160 -1.32893 0.80362 2.84820 2.92873 -1.22190 0.82268 0.78234 2.91712 -1.32259 -1.33055 0.80424 2.84771 2.91698 -1.23142 0.81205 -1.10156 3.05407 1.00470 3.04907 0.92150 -1.12786 1.00801 -1.11955 3.11427 -0.00278 3.14078 -3.14064 0.00293 -3.13802 0.00503 -0.00139 -3.14152 -3.14150 0.00119 -0.00239 3.14030 -0.00052 3.14136 3.13962 -0.00169 0.00040 -3.14067 3.14090 -0.00016 0.00105 -3.14107 -3.14083 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000036 0.006979 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017794e-06 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 3 9 22 3 4 8 5 6 14 15 7 16 17 7 18 19 20 21 9 10 11 12 23 13 24 13 25 26 1.4075 1.4021 1.0177 1.395 1.5111 1.4505 1.5048 1.5531 1.1106 1.1082 1.5545 1.1108 1.1092 1.5502 1.1069 1.1086 1.1066 1.108 1.4437 1.42 1.4108 1.4096 1.0962 1.4114 1.0962 1.4259 1.096 1.0959 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 9 3 3 4 1 1 2 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 9 22 22 4 8 8 2 5 5 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 109.2116 125.2597 125.5284 122.5549 107.2035 130.2413 109.2765 124.645 126.0767 110.3295 110.3677 110.7234 109.5076 109.7746 106.0466 109.0936 110.469 111.3003 109.5665 109.938 106.4392 111.8021 109.8339 109.2525 109.8344 108.9307 107.0639 111.6564 109.4827 109.1523 110.2071 109.0155 107.2158 107.1944 134.0647 118.7404 107.1137 130.4851 122.401 119.1186 120.5279 120.3534 117.5495 121.6737 120.7768 121.1044 119.7459 119.1497 121.0859 119.4858 119.4284 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 22 22 3 3 22 22 4 4 8 8 3 3 3 8 8 8 3 3 4 4 1 1 1 2 2 2 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 1 1 8 8 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 9 9 9 9 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 2 5 8 11 8 11 1 5 1 5 6 14 15 6 14 15 9 10 9 10 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 1 11 1 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 0.0338 179.5754 179.8457 -0.6127 0.0751 179.929 -179.7362 0.1177 180.0365 0.5031 -0.1279 -179.6613 -15.5245 105.6344 -137.2551 164.6812 -74.1599 42.9506 0.1717 179.9175 -180.0098 -0.264 165.3762 -74.127 43.8912 -15.1592 105.3377 -136.6442 45.5781 167.7708 -75.0743 -76.0916 46.1011 163.2561 167.8685 -69.9388 47.2162 44.8547 167.1778 -75.7436 -76.1943 46.1288 163.2074 167.1633 -70.5135 46.5651 -63.1353 174.958 57.5428 174.6722 52.7656 -64.6497 57.7042 -64.2024 178.3823 -0.1511 179.9805 -179.9428 0.1888 -179.8213 0.2907 -0.0982 -179.9863 -179.986 0.0812 -0.1514 179.9158 -0.0193 180.01 179.8689 -0.1017 0.0281 -179.947 179.9615 -0.0135 0.0567 -179.9683 -179.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228108 0.000000 1.365112 1.379297 0.000000 3.652001 1.490734 2.514294 0.000000 2.530285 2.558259 1.486372 3.058617 0.000000 4.166331 2.501532 2.821246 1.541235 2.556728 0.000000 3.778490 2.864783 2.474713 2.557583 1.540014 1.540591 0.000000 2.239687 1.423311 2.258469 2.644653 3.707088 3.881903 4.256319 0.000000 1.378856 2.268308 2.243245 3.734016 3.677368 4.682042 4.665503 1.399325 0.000000 3.565038 2.611448 3.655033 3.376422 5.074271 4.818615 5.447071 1.409703 2.416251 0.000000 2.518097 3.612562 3.613258 5.030482 4.996917 6.062697 6.054157 2.454832 1.399718 2.829801 0.000000 4.126515 3.815051 4.609598 4.750769 6.089435 6.154838 6.664782 2.424039 2.765785 1.399386 2.429353 0.000000 3.724908 4.195687 4.590978 5.421649 6.055488 6.672191 6.915576 2.802215 2.393349 2.427815 1.397612 1.393110 0.000000 4.175217 2.114965 3.111378 1.096894 3.622481 2.166729 2.924776 3.048482 4.172486 3.586091 5.398643 4.938617 5.690934 0.000000 4.311011 2.138286 3.319653 1.095559 3.961325 2.168820 3.487566 2.903799 4.150924 3.258851 5.321845 4.636569 5.494858 1.768037 0.000000 2.931225 3.156635 2.115213 3.631956 1.096438 2.931864 2.167473 4.223470 4.101657 5.573093 5.350612 6.539436 6.444937 4.392630 4.344663 0.000000 2.785709 3.350050 2.140117 3.952591 1.095352 3.486986 2.171505 4.338157 4.061351 5.724499 5.262607 6.624046 6.430349 4.322585 4.932107 1.770171 0.000000 5.214755 3.430290 3.865117 2.167596 3.501400 1.095877 2.173854 4.757346 5.672409 5.533636 7.039103 6.914204 7.556052 2.410101 2.568604 3.880976 4.316161 0.000000 4.342521 2.883518 3.095723 2.168923 2.794917 1.097791 2.161148 4.158083 4.876776 5.085540 6.217383 6.369447 6.843894 3.056517 2.410514 2.747625 3.832775 1.762923 0.000000 4.646274 3.908049 3.407902 3.502655 2.166976 2.174283 1.095851 5.301422 5.643353 6.499756 7.020754 7.717981 7.937162 3.875103 4.315782 2.408652 2.580284 2.483519 2.500471 0.000000 4.071962 3.138179 2.863394 2.794461 2.167990 2.160432 1.097831 4.438791 4.876121 5.557409 6.223880 6.760301 7.038200 2.737201 3.828526 3.055758 2.407839 2.498730 3.061596 1.762519 0.000000 1.010912 3.202260 2.117698 4.572401 2.831544 4.894116 4.267632 3.214421 2.125777 4.481190 2.867297 4.867069 4.222635 5.087182 5.267867 3.074172 2.775007 5.946762 5.013715 4.993950 4.566707 0.000000 4.415643 2.962299 4.224950 3.229914 5.520430 4.737772 5.607143 2.175960 3.409393 1.086317 3.916010 2.157562 3.408439 3.312816 2.859448 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15905 0.83112 0.82447 0.72452 0.98961 1.00049 1.16712 0.11547 0.16787 0.46403 1.17419 0.81385 0.73940 0.39297 0.90545 0.90374 0.84750 -0.12499 -0.02478 0.23875 1.17427 0.81396 0.75257 0.33238 0.87110 0.90105 0.83522 -0.08781 0.01264 0.22185 1.17420 0.81420 0.72266 0.62602 0.86968 0.90594 0.92606 0.09115 0.18676 0.19910 1.17419 0.81421 0.72297 0.62003 0.87260 0.90618 0.92878 0.09035 0.16946 0.20664 1.17427 0.81425 0.72382 0.62115 0.87743 0.88107 0.90898 0.12263 0.10635 0.19066 1.17427 0.81427 0.72442 0.61742 0.89790 0.85665 0.91294 0.16962 0.04814 0.19126 1.17422 0.81376 0.75034 0.42083 0.93210 0.91939 0.81632 -0.08303 -0.11645 0.21897 1.17425 0.81387 0.76038 0.26549 0.89610 0.89831 0.83855 -0.05380 0.00642 0.20146 1.17434 0.81402 0.74887 0.54466 0.92076 0.93916 0.77054 0.07266 0.19252 0.25508 1.17429 0.81413 0.74515 0.51904 0.91271 0.93900 0.79761 0.04291 0.17880 0.26310 1.17435 0.81413 0.75178 0.50864 0.92658 0.92734 0.77905 0.06882 0.04980 0.25798 1.17436 0.81415 0.75314 0.51016 0.93576 0.91754 0.77729 0.12289 -0.03275 0.25443 0.51793 0.26440 0.51813 0.26324 0.51659 0.25384 0.51740 0.26153 0.51932 0.27233 0.51791 0.27188 0.51950 0.27033 0.51760 0.26746 0.49828 0.20620 0.52130 0.24491 0.52103 0.24782 0.52082 0.25615 0.52065 0.25541 1.8956 1.8811 -0.0529 2.6711 -72.1547 -65.7540 -80.9332 0.1063 0.0057 -0.4706 0.7926 7.1933 -7.9859 0.1063 0.0057 -0.4706 -23.9978 22.2167 -0.1028 -10.9975 3.2659 -0.2322 5.1931 1.4614 -0.2762 -0.1437 -2443.8663 -646.4283 -122.9324 9.1034 -2.9135 5.7550 -0.0353 -0.1982 -0.6396 -522.3947 -477.0563 -149.4173 -4.8278 1.8503 0.5610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285527 0.000000 1.407530 1.395015 0.000000 3.730378 1.511083 2.549134 0.000000 2.579448 2.585076 1.504758 3.094797 0.000000 4.225533 2.515217 2.837459 1.553132 2.568687 0.000000 3.834795 2.875323 2.492171 2.569804 1.554457 1.550231 0.000000 2.289413 1.450541 2.290659 2.686894 3.756905 3.922264 4.293227 0.000000 1.402115 2.329450 2.290386 3.815290 3.739748 4.750501 4.728521 1.443667 0.000000 3.623482 2.643014 3.696344 3.416885 5.131839 4.863508 5.487374 1.420008 2.464156 0.000000 2.554337 3.680846 3.674959 5.117638 5.075590 6.140231 6.129616 2.501411 1.410754 2.882914 0.000000 4.180851 3.856384 4.658759 4.801972 6.156394 6.208508 6.715745 2.439579 2.800341 1.409618 2.470594 0.000000 3.770449 4.256974 4.650948 5.499399 6.133933 6.745551 6.985705 2.837331 2.413361 2.469234 1.411442 1.425946 0.000000 4.293443 2.164517 3.184348 1.110646 3.688324 2.190389 2.948246 3.117090 4.289648 3.642707 5.520783 5.009473 5.797475 0.000000 4.392180 2.167176 3.360086 1.108215 4.007265 2.192030 3.516171 2.947467 4.233719 3.298810 5.408782 4.685038 5.571533 1.772604 0.000000 3.003157 3.216283 2.160377 3.689045 1.110806 2.948648 2.192436 4.309033 4.194504 5.667161 5.461004 6.643542 6.558330 4.472287 4.412209 0.000000 2.831354 3.388521 2.169631 4.004057 1.109222 3.516664 2.196053 4.396175 4.124038 5.791823 5.343331 6.700137 6.513789 4.407176 4.993527 1.778102 0.000000 5.293991 3.463535 3.900469 2.191787 3.523369 1.106864 2.189242 4.817969 5.763097 5.598189 7.138650 6.988190 7.651685 2.440586 2.594877 3.892392 4.358126 0.000000 4.364914 2.882842 3.081302 2.185597 2.781383 1.108649 2.178869 4.180115 4.914161 5.118848 6.263956 6.406719 6.892223 3.087412 2.441506 2.733399 3.836954 1.781691 0.000000 4.715563 3.937233 3.440787 3.526736 2.188205 2.193809 1.106573 5.357604 5.723189 6.558904 7.114242 7.788288 8.026450 3.895268 4.359395 2.437176 2.597692 2.486158 2.546397 0.000000 4.105404 3.116456 2.862436 2.783162 2.184981 2.179494 1.108002 4.437436 4.906548 5.556592 6.265070 6.769845 7.069686 2.734283 3.835544 3.087497 2.440225 2.544987 3.090363 1.782680 0.000000 1.017655 3.262293 2.161143 4.651819 2.879374 4.951027 4.324058 3.274628 2.158675 4.553071 2.919695 4.939595 4.285628 5.207710 5.351848 3.139801 2.817062 6.021584 5.032048 5.061333 4.606048 0.000000 4.480201 2.987267 4.263512 3.256798 5.572242 4.775468 5.637806 2.190790 3.466819 1.096226 3.979078 2.179558 3.462169 3.342196 2.887006 6.123585 6.320410 5.327795 5.074020 6.683779 5.674052 5.459935 0.000000 2.899752 4.521143 4.225169 6.009503 5.474467 6.889752 6.696519 3.499669 2.194533 3.979114 1.096214 3.466294 2.185701 6.436350 6.374823 5.777650 5.575294 7.927915 6.972698 7.612368 6.846089 2.877999 5.075253 0.000000 5.275824 4.791093 5.700837 5.554215 7.186807 7.021092 7.646421 3.434857 3.896121 2.172849 3.452480 1.095993 2.181057 5.674220 5.291755 7.675200 7.756973 7.713678 7.221407 8.721909 7.669239 6.031023 2.507364 4.357760 0.000000 4.701446 5.351149 5.688060 6.589324 7.151253 7.839577 8.057227 3.933059 3.411522 3.452849 2.171623 2.184038 1.095925 6.862929 6.627081 7.543857 7.471837 8.745911 7.964624 9.090411 8.127652 5.078214 4.354846 2.511822 2.498265 0.000000 1.9976975 0.5464799 0.4369854 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5175 LenP2D= 18091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.878068452329 -518.946275991644 -0.068207539315 -519.093116860197 -0.146840868554 -518.837500957722 0.255615902476 -519.102654262749 -0.265153305027 -519.130968225739 -0.028313962991 -519.131087702344 -0.000119476605 -519.131093330644 -0.000005628300 -519.131096071149 -0.000002740505 -519.131067810321 0.000028260828 -519.131068025292 -0.000000214971 -519.131067951648 0.000000073644 -519.131068080922 -0.000000129274 -519.131068084706 -0.000000003784 -519.131068084771 -0.000000000065 -519.131068084805 -0.000000000034 -519.131068084800 0.000000000005 -519.131068085 17 5.172101966082e+02 -2.717333242091e+03 9.253739424566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.45804131e-01 7.40083257e-01 -2.08183241e-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 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 -0.011588786 0.031529300 -0.000746770 0.013447511 -0.010667397 -0.000823641 0.018762937 -0.009441294 0.000568911 0.002713286 -0.000544789 0.000381679 0.001158746 -0.002471437 -0.000291867 -0.001133061 0.001825043 0.000145968 0.000449961 -0.002595888 0.000569302 -0.002929728 -0.025893906 0.001203058 -0.019534037 0.021403628 -0.001037431 0.000563455 -0.006893379 -0.000044107 -0.000480592 0.006047814 -0.000017103 0.004243138 -0.020401136 0.000562921 -0.011613179 0.017558586 -0.000502461 0.001030597 -0.006707784 0.006850282 -0.001988993 -0.007129841 -0.003062284 0.003898673 0.004826311 -0.007314809 0.001965994 0.007508845 0.003856557 0.005261736 -0.004420761 0.001534957 0.000084805 0.000695626 -0.007064471 0.006568983 0.001676588 -0.001526331 -0.000508087 -0.000418693 0.006662858 0.000114090 0.006128994 0.000000536 0.002317640 -0.006392969 0.000252295 -0.002553654 0.007293861 -0.000226701 -0.004331000 -0.004397830 0.000129313 -0.005920437 0.001882508 -0.000060663 0.031529300 0.008097678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.138968175676 -519.138993760494 -0.000025584819 -519.138992447022 0.000001313472 -519.138994179393 -0.000001732371 -519.138994221419 -0.000000042026 -519.138994225780 -0.000000004361 -519.138994226782 -0.000000001002 -519.138994226821 -0.000000000039 -519.138994226827 -0.000000000007 -519.138994227 9 5.163768696417e+02 -2.696525673801e+03 9.154796159253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -14.030759 -9.926283 -9.925721 -9.906590 -9.896266 -9.895479 -9.891784 -9.891376 -9.890830 -9.889874 -9.889314 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15911 0.83113 0.82102 0.75237 0.97090 0.98847 1.16398 0.14514 0.17766 0.47413 1.17426 0.81390 0.73816 0.43107 0.89388 0.89460 0.83703 -0.12642 -0.03916 0.24009 1.17436 0.81400 0.75165 0.36745 0.85381 0.88440 0.82974 -0.09111 -0.00201 0.22704 1.17425 0.81421 0.72071 0.64868 0.86170 0.89560 0.91922 0.09303 0.18438 0.19703 1.17424 0.81423 0.72097 0.64170 0.86220 0.89849 0.92049 0.09460 0.16857 0.20531 1.17431 0.81427 0.72290 0.63161 0.87131 0.87651 0.90201 0.12502 0.10846 0.18508 1.17431 0.81428 0.72359 0.62872 0.89298 0.85021 0.90582 0.17251 0.05021 0.18611 1.17430 0.81382 0.74769 0.47068 0.91667 0.90248 0.80777 -0.08677 -0.11680 0.22720 1.17432 0.81394 0.75882 0.30820 0.88434 0.88046 0.82828 -0.06739 -0.00126 0.20671 1.17437 0.81404 0.74856 0.55568 0.91468 0.93251 0.76859 0.07314 0.18115 0.25812 1.17433 0.81416 0.74488 0.53029 0.90354 0.93237 0.79578 0.04091 0.16537 0.26717 1.17440 0.81417 0.75132 0.52378 0.91881 0.91428 0.77451 0.06648 0.05391 0.26283 1.17441 0.81419 0.75287 0.52767 0.92810 0.90386 0.77076 0.12090 -0.02762 0.25951 0.51215 0.27426 0.51283 0.27100 0.51082 0.26575 0.51180 0.27116 0.51486 0.28109 0.51321 0.28031 0.51509 0.27974 0.51318 0.27513 0.49447 0.21067 0.51649 0.25381 0.51560 0.25792 0.51664 0.26704 0.51646 0.26578 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 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 -0.483925 0.142600 0.190674 -0.508813 -0.500802 -0.411475 -0.398733 0.142960 0.213576 -0.420836 -0.368793 -0.254503 -0.224660 0.213588 0.216164 0.223431 0.217035 0.204056 0.206482 0.205171 0.211691 0.294855 0.229706 0.226474 0.216324 0.217754 0.00000 7.62636893e-01 7.01107783e-01 -2.59115303e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9384 1.7820 -0.0659 2.6339 -71.8380 -65.4633 -81.6076 -0.0257 0.0094 -0.6239 1.1316 7.5064 -8.6380 -0.0257 0.0094 -0.6239 -23.3001 22.0891 -0.1736 -10.6992 3.5732 -0.3339 5.9301 1.1009 -0.3262 -0.0724 -2493.2394 -661.4571 -126.2623 10.9218 -2.1932 8.0363 0.2213 0.6726 1.2513 -533.2604 -490.8224 -154.4504 -5.0052 2.0895 1.4204 0 -519.1389942 7.517E-9 8.628E-5 0.8413415,5.5807897,-6.4221312,-0.0190825,0.0069826,-0.4638697 C01 [X(C12H13N1)] 0.7626369 0.7011078 -0.0259115 @ -0.000432744 -0.000019098 -0.000163159 -0.000013385 0.000039334 0.000048057 0.000253270 -0.000153052 -0.000019808 -0.000005146 -0.000083271 -0.000045575 -0.000048316 0.000092075 0.000041957 0.000006118 -0.000031200 0.000000931 0.000124884 0.000057232 -0.000015189 -0.000110990 0.000043097 0.000028866 0.000329845 0.000126284 0.000068672 0.000075039 -0.000085667 0.000057057 -0.000094868 0.000062018 -0.000029754 -0.000110728 -0.000039227 0.000002170 -0.000011136 -0.000007591 0.000007190 -0.000041510 0.000035198 -0.000021093 0.000007027 0.000061104 -0.000006756 0.000022618 -0.000044026 0.000040721 -0.000002469 -0.000074214 -0.000001794 -0.000060419 0.000065839 -0.000008741 0.000056461 -0.000002338 -0.000016671 -0.000066608 -0.000026420 -0.000000516 0.000026618 0.000001637 0.000005400 0.000068662 -0.000042510 0.000042568 0.000004835 0.000009171 -0.000010389 -0.000007172 -0.000014582 0.000003683 0.000022486 0.000016368 -0.000009140 0.000007626 0.000013838 0.000001310 158.13509999999997 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000013664 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6280.inp" -scrdir="/scratch/" chk=000013664-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 000013664 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 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 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 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 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| 0.000437 0.000086 0.011840 0.003126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.5301945560 156 364 156 46 46 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 26 26 26 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 0 158.13509999999997 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285527 0.000000 1.407530 1.395015 0.000000 3.730378 1.511084 2.549134 0.000000 2.579448 2.585075 1.504757 3.094796 0.000000 4.225532 2.515216 2.837458 1.553131 2.568687 0.000000 3.834795 2.875323 2.492171 2.569804 1.554457 1.550231 0.000000 2.289413 1.450541 2.290659 2.686894 3.756905 3.922263 4.293227 0.000000 1.402115 2.329450 2.290386 3.815290 3.739748 4.750500 4.728521 1.443667 0.000000 3.623482 2.643014 3.696345 3.416885 5.131839 4.863508 5.487374 1.420008 2.464156 0.000000 2.554338 3.680847 3.674959 5.117639 5.075590 6.140232 6.129616 2.501411 1.410755 2.882915 0.000000 4.180851 3.856385 4.658760 4.801973 6.156394 6.208508 6.715745 2.439579 2.800341 1.409618 2.470595 0.000000 3.770449 4.256974 4.650948 5.499399 6.133933 6.745551 6.985705 2.837331 2.413361 2.469234 1.411443 1.425946 0.000000 4.293443 2.164517 3.184348 1.110646 3.688323 2.190389 2.948246 3.117090 4.289648 3.642707 5.520784 5.009473 5.797475 0.000000 4.392180 2.167176 3.360087 1.108215 4.007265 2.192030 3.516171 2.947467 4.233719 3.298810 5.408783 4.685038 5.571533 1.772605 0.000000 3.003157 3.216283 2.160377 3.689045 1.110806 2.948648 2.192436 4.309033 4.194504 5.667161 5.461004 6.643542 6.558330 4.472287 4.412209 0.000000 2.831354 3.388521 2.169631 4.004057 1.109222 3.516664 2.196053 4.396176 4.124038 5.791823 5.343331 6.700137 6.513789 4.407175 4.993527 1.778101 0.000000 5.293991 3.463535 3.900469 2.191787 3.523369 1.106865 2.189242 4.817969 5.763097 5.598189 7.138651 6.988191 7.651686 2.440587 2.594877 3.892392 4.358126 0.000000 4.364913 2.882842 3.081302 2.185597 2.781383 1.108649 2.178869 4.180114 4.914161 5.118848 6.263957 6.406719 6.892223 3.087413 2.441506 2.733399 3.836954 1.781691 0.000000 4.715562 3.937232 3.440786 3.526735 2.188204 2.193809 1.106573 5.357604 5.723188 6.558903 7.114242 7.788288 8.026450 3.895267 4.359395 2.437176 2.597692 2.486158 2.546397 0.000000 4.105404 3.116456 2.862435 2.783161 2.184980 2.179495 1.108002 4.437436 4.906547 5.556592 6.265071 6.769845 7.069686 2.734283 3.835544 3.087496 2.440225 2.544987 3.090363 1.782680 0.000000 1.017656 3.262293 2.161144 4.651819 2.879375 4.951027 4.324058 3.274629 2.158675 4.553072 2.919695 4.939595 4.285629 5.207710 5.351849 3.139801 2.817062 6.021584 5.032048 5.061333 4.606049 0.000000 4.480201 2.987267 4.263513 3.256798 5.572243 4.775468 5.637807 2.190790 3.466819 1.096227 3.979079 2.179558 3.462169 3.342196 2.887006 6.123586 6.320410 5.327796 5.074020 6.683779 5.674052 5.459936 0.000000 2.899752 4.521143 4.225169 6.009504 5.474467 6.889752 6.696519 3.499669 2.194533 3.979114 1.096214 3.466295 2.185702 6.436350 6.374824 5.777650 5.575294 7.927915 6.972698 7.612367 6.846089 2.877999 5.075254 0.000000 5.275824 4.791093 5.700837 5.554216 7.186807 7.021092 7.646421 3.434857 3.896121 2.172849 3.452480 1.095993 2.181056 5.674220 5.291755 7.675201 7.756973 7.713679 7.221407 8.721908 7.669239 6.031023 2.507364 4.357760 0.000000 4.701445 5.351149 5.688060 6.589324 7.151253 7.839576 8.057226 3.933059 3.411522 3.452848 2.171623 2.184037 1.095924 6.862929 6.627081 7.543857 7.471837 8.745911 7.964623 9.090410 8.127651 5.078213 4.354846 2.511823 2.498264 0.000000 C12H13N 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 0 158.13509999999997 AuxInfo=1/0/N:12,6,13,7,10,4,11,5,8,2,9,3,1/CRV:1.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3/rA:26NC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9976977 0.5464799 0.4369854 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= 5460 NPrTT= 27807 LenC2= 5175 LenP2D= 18091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.905439489431 -518.961823220407 -0.056383730976 -519.095892069862 -0.134068849455 -518.791430443847 0.304461626015 -519.104503083954 -0.313072640108 -519.138854388635 -0.034351304681 -519.139006856218 -0.000152467582 -519.139012962572 -0.000006106354 -519.139017517714 -0.000004555142 -519.138993527783 0.000023989931 -519.138993631817 -0.000000104034 -519.138993642109 -0.000000010292 -519.138993732499 -0.000000090391 -519.138993739077 -0.000000006577 -519.138993739151 -0.000000000074 -519.138993739198 -0.000000000047 -519.138993739177 0.000000000021 -519.138993739 17 5.163768707879e+02 -2.696525670761e+03 9.154796116777e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930940. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 3.76D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 8.40D+01 1.63D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 4.51D-01 8.92D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 9.54D-05 1.12D-03. 45 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 1.49D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 9.74D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 6.22D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.655 7.757 136.056 0.375 1.558 71.007 334.847 29.865 287.276 1.723 6.322 116.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1131.500S 2017-04-20T19:39:47.000+02:00 -14.03076 -9.92628 -9.92572 -9.90659 -9.89627 -9.89548 -9.89178 -9.89138 -9.89083 -9.88987 -9.88931 -9.88602 -9.88408 -0.88583 -0.75157 -0.74624 -0.69547 -0.67076 -0.64882 -0.63749 -0.58236 -0.53806 -0.53361 -0.51447 -0.48005 -0.47031 -0.43647 -0.41633 -0.39428 -0.38312 -0.37966 -0.37249 -0.36508 -0.35709 -0.34651 -0.34062 -0.32318 -0.30565 -0.29454 -0.28678 -0.27700 -0.27604 -0.27217 -0.22961 -0.18660 -0.16460 -0.03132 -0.00065 0.03805 0.05994 0.08821 0.10446 0.10705 0.11126 0.12518 0.12974 0.14107 0.14491 0.15055 0.16120 0.16632 0.17243 0.17650 0.18516 0.19350 0.19868 0.20853 0.21918 0.22210 0.23090 0.24372 0.25606 0.26536 0.27779 0.27853 0.29001 0.29200 0.30389 0.30964 0.32282 0.32865 0.34266 0.35352 0.35989 0.36829 0.37422 0.38143 0.38885 0.38934 0.39703 0.40122 0.41167 0.42026 0.43296 0.43379 0.44876 0.45618 0.47507 0.48671 0.50974 0.51244 0.52162 0.54217 0.56247 0.58980 0.59713 0.60815 0.62295 0.63168 0.63858 0.64718 0.66266 0.71597 0.75940 0.82216 0.83641 0.84880 0.87409 0.90413 0.92558 0.94659 0.96830 0.97555 0.98801 1.00049 1.02531 1.06804 1.09209 1.09929 1.12072 1.12969 1.13653 1.16485 1.18536 1.18942 1.20878 1.25389 1.27909 1.30618 1.41684 1.43255 1.47331 1.51329 22.32952 22.50413 22.56594 22.58852 22.59503 22.61506 22.65310 22.68529 22.68886 22.70088 22.77527 22.83237 31.53254 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 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 -0.483914 0.142605 0.190668 -0.508832 -0.500809 -0.411480 -0.398694 0.142958 0.213578 -0.420845 -0.368799 -0.254501 -0.224660 0.213594 0.216165 0.223434 0.217036 0.204055 0.206482 0.205164 0.211682 0.294855 0.229705 0.226476 0.216322 0.217756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.189059 0.142605 0.190668 -0.079073 -0.060339 -0.000943 0.018152 0.142958 0.213578 -0.191139 -0.142323 -0.038179 -0.006905 0.00000 -7.56686693e-01 -7.07660633e-01 -2.05984131e-02 1.90654892e+02 7.75742584e+00 1.36055850e+02 3.75231895e-01 1.55763593e+00 7.10070215e+01 -8.2929 -6.5130 -3.1466 0.0003 0.0007 0.0008 77.5070 129.1436 177.2230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.4789 129.1331 177.2158 196.5145 265.0669 308.4941 317.7251 377.5164 428.3787 454.3586 489.7671 493.9124 536.3223 576.1624 590.5990 631.2426 667.2017 709.9210 746.2874 756.9144 817.5981 824.3089 848.3270 857.4125 887.4949 908.8162 926.7887 963.0695 966.6540 982.9457 1011.4424 1078.4056 1088.5282 1109.5834 1131.3338 1151.9353 1152.8918 1171.0941 1211.7302 1235.8681 1237.5760 1254.2400 1282.0476 1307.5877 1335.1451 1338.5062 1343.2661 1365.6470 1409.3046 1436.7517 1458.6566 1463.6855 1467.5591 1474.0237 1475.4658 1481.8236 1580.1433 1599.8629 1634.0484 2948.1203 2951.3407 2977.0980 2981.0466 3000.5065 3006.5998 3040.1913 3049.9322 3118.7619 3126.2697 3140.6063 3159.0530 3605.4439 3.2328 2.8420 2.6619 4.1477 2.7290 2.5831 2.6017 4.3880 2.8534 2.6998 2.4466 1.4909 3.9832 3.4325 4.0262 3.7037 3.7564 3.6755 1.3252 3.8037 3.6518 1.4461 1.4636 2.7919 3.4409 1.4811 1.3871 2.3531 1.2999 3.3787 2.0287 1.8275 1.9983 1.7743 1.1438 1.3164 1.9612 1.3479 1.4314 1.5572 1.7749 1.2742 1.7520 1.5637 1.4664 1.4317 1.6597 2.1105 3.7634 2.7049 1.1430 1.3506 1.1058 1.4437 2.0939 2.5537 6.5476 6.5887 6.6875 1.0612 1.0640 1.0643 1.0686 1.0907 1.0934 1.0993 1.1042 1.0845 1.0889 1.0950 1.1001 1.0803 0.0114 0.0279 0.0493 0.0944 0.1130 0.1448 0.1547 0.3685 0.3085 0.3284 0.3458 0.2143 0.6750 0.6714 0.8274 0.8695 0.9852 1.0914 0.4349 1.2840 1.4382 0.5789 0.6206 1.2093 1.5968 0.7208 0.7020 1.2859 0.7157 1.9233 1.2228 1.2522 1.3950 1.2870 0.8626 1.0292 1.5358 1.0892 1.2383 1.4014 1.6016 1.1810 1.6967 1.5752 1.5401 1.5112 1.7644 2.3190 4.4039 3.2898 1.4329 1.7047 1.4032 1.8481 2.6858 3.3038 9.6322 9.9361 10.5207 5.4343 5.4602 5.5578 5.5951 5.7857 5.8236 5.9863 6.0516 6.2152 6.2706 6.3635 6.4682 8.2740 1.0734 0.1479 3.8512 0.4878 1.3335 0.2234 1.7297 0.8739 6.9704 1.0642 26.3666 61.4093 3.8705 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