Gaussian 09 GINC-KIMIK2077 CBGUSER 000251290 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13754.inp" -scrdir="/scratch/" chk=000251290.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251290 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 9 3 7 9 4 8 15 5 16 17 6 18 19 7 10 11 20 21 22 14 12 23 13 24 13 25 26 27 28 29 1.2182 1.5006 1.4443 1.4161 1.5408 1.5311 1.124 1.5284 1.1057 1.1094 1.503 1.1115 1.1103 1.4169 1.4019 1.4085 1.0959 1.099 1.0946 1.5059 1.3953 1.0892 1.3941 1.0952 1.3974 1.0871 1.0893 1.1036 1.0973 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 7 2 2 6 3 3 3 20 20 21 1 1 2 6 6 12 7 7 13 10 10 13 11 11 12 9 9 9 27 27 28 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 9 9 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 10 10 6 11 11 20 21 22 21 22 22 2 14 14 12 23 23 13 24 24 13 25 25 12 26 26 27 28 29 28 29 29 116.49 121.1619 122.343 108.9834 110.1107 108.7666 112.973 107.3285 108.5642 111.7726 109.8276 109.1203 110.2765 109.5478 106.1304 112.8041 109.9292 109.427 108.8027 109.9336 105.6977 122.7139 118.0428 119.2304 120.0609 120.6369 119.2935 111.532 111.7024 111.3826 106.6094 107.9849 107.385 121.432 120.9622 117.6021 121.1141 119.4659 119.4199 120.4213 120.4892 119.0813 119.5022 120.1937 120.304 120.4335 119.468 120.0984 109.1756 113.3788 111.6414 107.1197 106.8628 108.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 3 3 9 9 3 3 7 7 2 2 2 8 8 8 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 10 10 5 5 7 7 2 2 6 6 1 1 1 2 2 2 6 6 23 23 7 7 24 24 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 4 8 15 4 8 15 6 11 6 11 1 14 1 14 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 6 18 19 6 18 19 6 18 19 7 10 7 10 7 10 2 11 2 11 12 23 12 23 13 24 13 24 27 28 29 27 28 29 13 25 13 25 12 26 12 26 11 26 11 26 48.7304 -75.7069 165.4452 -130.4692 105.0936 -13.7543 -20.282 158.6392 158.9072 -22.1716 175.7544 -4.9381 -3.3976 175.9099 -59.4512 177.8172 61.8677 63.2843 -59.4473 -175.3968 -177.079 60.1894 -55.76 -61.0823 58.1115 178.1904 176.8124 -63.9938 56.085 57.8894 177.0833 -62.8379 41.4175 -80.2072 164.1319 163.893 42.2683 -73.3926 -79.6537 158.7216 43.0606 -12.3076 169.009 109.9523 -68.7311 -134.7384 46.5783 0.9766 -177.9591 179.645 0.7093 178.5451 -1.5547 -0.1855 179.7147 -179.7389 1.3104 -0.8095 -179.7602 -7.8443 -127.1766 110.0856 172.8448 53.5125 -69.2253 -0.2506 179.7056 179.8492 -0.1946 0.3775 -179.538 179.3428 -0.5727 0.1563 -179.9287 -179.7998 0.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6247 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00353 0.00607 0.00784 0.01037 0.01373 0.01415 0.01589 0.01812 0.02062 0.02086 0.02105 0.02139 0.02139 0.02153 0.03372 0.03666 0.03744 0.04514 0.04836 0.05500 0.05518 0.05590 0.05735 0.06282 0.06929 0.07434 0.07945 0.08036 0.09380 0.11245 0.14224 0.14594 0.15832 0.15969 0.16000 0.16000 0.16003 0.16007 0.16018 0.16080 0.16254 0.16810 0.20304 0.22000 0.22527 0.23596 0.24738 0.25053 0.25357 0.28036 0.28986 0.29477 0.30352 0.31427 0.31612 0.32324 0.32473 0.32574 0.32710 0.33109 0.33306 0.33826 0.33915 0.33965 0.34151 0.34267 0.34390 0.34878 0.34902 0.35201 0.36414 0.39296 0.41166 0.42666 0.44136 0.45739 0.46065 0.48671 0.72827 0.83837 RFO step: Lambda=-2.64279619D-07. 1 2 0.00065957 0.00000035 0.00000054 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.39829 2.83487 2.74002 2.66382 2.92035 2.92193 2.07736 2.90354 2.09003 2.09115 2.87989 2.09576 2.09038 2.70500 2.67550 2.69251 2.08761 2.08508 2.08921 2.89878 2.66086 2.07433 2.66090 2.05773 2.67012 2.06980 2.07049 2.07873 2.08995 2.08749 2.02723 2.09980 2.15615 1.90216 1.93495 1.87459 1.98225 1.87361 1.89228 1.92929 1.91027 1.89106 1.93175 1.92287 1.87742 1.95477 1.91543 1.92314 1.90620 1.91263 1.84858 2.14227 2.06444 2.07639 2.08725 2.11966 2.07592 1.93112 1.94586 1.92638 1.87788 1.88898 1.89181 2.15166 2.07510 2.05643 2.12953 2.06341 2.09024 2.10746 2.08124 2.09422 2.07196 2.10292 2.10830 2.10511 2.07782 2.10025 1.85547 1.95647 1.97449 1.88601 1.89858 1.89007 0.87999 -1.31416 2.90456 -2.26424 1.82479 -0.23967 -0.33472 2.77783 2.80960 -0.36103 3.09066 -0.04912 -0.05378 3.08963 -1.09532 3.05578 1.01330 1.07116 -1.06093 -3.10341 -3.12051 1.03059 -1.01189 -1.08591 1.00329 3.10687 3.04868 -1.14531 0.95827 0.96779 3.05699 -1.12261 0.75665 -1.36359 2.89050 2.87609 0.75584 -1.27325 -1.33292 2.83003 0.80093 -0.21435 2.94132 1.91119 -1.21632 -2.35419 0.80149 -0.01403 -3.12732 3.11339 0.00010 3.12710 -0.01833 -0.00095 3.13680 -3.11131 0.05556 0.00143 -3.11489 0.13318 -1.92401 2.21580 -3.01015 1.21585 -0.92753 0.00026 3.13810 -3.13743 0.00040 -0.00215 -3.14049 3.11398 -0.02436 0.00129 3.13959 -3.13653 0.00176 0.00019 -0.00010 -0.00010 -0.00002 0.00010 0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00010 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00010 -0.00014 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 0.00002 -0.00001 0.00001 0.00001 -0.00002 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 0.00006 -0.00001 -0.00001 0.00014 0.00014 0.00005 -0.00010 0.00003 0.00004 -0.00003 0.00008 -0.00001 -0.00002 0.00007 0.00004 0.00005 0.00005 0.00002 0.00006 0.00007 0.00004 0.00004 0.00006 -0.00001 0.00009 0.00004 0.00003 0.00001 0.00002 0.00006 0.00010 -0.00004 -0.00007 0.00014 0.00012 -0.00023 0.00016 -0.00009 -0.00013 0.00014 0.00004 -0.00008 0.00000 -0.00009 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00014 -0.00019 0.00004 -0.00006 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00008 0.00015 -0.00011 0.00003 0.00005 -0.00004 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0.00030 0.00005 0.00008 -0.00003 0.00012 0.00015 0.00004 0.00033 0.00036 0.00025 -0.00033 -0.00032 -0.00033 -0.00033 -0.00032 -0.00032 0.00021 0.00010 0.00021 0.00009 -0.00008 0.00001 -0.00007 0.00001 -0.00015 -0.00019 -0.00004 -0.00007 0.00151 0.00138 0.00153 0.00129 0.00115 0.00131 -0.00001 -0.00003 -0.00009 -0.00011 -0.00004 -0.00002 0.00000 0.00001 0.00007 0.00005 0.00009 0.00007 2.39849 2.83458 2.73967 2.66394 2.92066 2.92203 2.07744 2.90363 2.09001 2.09112 2.88011 2.09572 2.09037 2.70509 2.67550 2.69250 2.08762 2.08502 2.08926 2.89888 2.66088 2.07439 2.66091 2.05772 2.67018 2.06978 2.07051 2.07873 2.08992 2.08752 2.02762 2.09961 2.15595 1.90212 1.93521 1.87450 1.98229 1.87359 1.89209 1.92934 1.91026 1.89088 1.93181 1.92274 1.87762 1.95476 1.91545 1.92320 1.90618 1.91255 1.84864 2.14218 2.06453 2.07639 2.08725 2.11975 2.07583 1.93108 1.94589 1.92625 1.87791 1.88897 1.89193 2.15163 2.07546 2.05609 2.12963 2.06319 2.09036 2.10752 2.08134 2.09405 2.07184 2.10299 2.10835 2.10516 2.07770 2.10032 1.85540 1.95637 1.97422 1.88621 1.89877 1.89017 0.87966 -1.31471 2.90413 -2.26317 1.82565 -0.23870 -0.33468 2.77799 2.80819 -0.36232 3.08906 -0.05048 -0.05386 3.08978 -1.09496 3.05603 1.01341 1.07187 -1.06033 -3.10295 -3.12002 1.03097 -1.01165 -1.08568 1.00355 3.10722 3.04871 -1.14524 0.95843 0.96796 3.05719 -1.12232 0.75670 -1.36351 2.89047 2.87620 0.75599 -1.27321 -1.33259 2.83038 0.80118 -0.21468 2.94100 1.91086 -1.21665 -2.35451 0.80117 -0.01382 -3.12722 3.11359 0.00020 3.12703 -0.01832 -0.00102 3.13682 -3.11146 0.05537 0.00139 -3.11496 0.13469 -1.92263 2.21734 -3.00886 1.21700 -0.92622 0.00025 3.13807 -3.13753 0.00029 -0.00219 -3.14051 3.11398 -0.02435 0.00136 3.13964 -3.13645 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000031 0.003699 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 9 3 7 9 4 8 15 5 16 17 6 18 19 7 10 11 20 21 22 14 12 23 13 24 13 25 26 27 28 29 1.2691 1.5001 1.45 1.4096 1.5454 1.5462 1.0993 1.5365 1.106 1.1066 1.524 1.109 1.1062 1.4314 1.4158 1.4248 1.1047 1.1034 1.1056 1.534 1.4081 1.0977 1.4081 1.0889 1.413 1.0953 1.0957 1.1 1.106 1.1047 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 7 2 2 2 4 4 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 7 2 2 6 3 3 3 20 20 21 1 1 2 6 6 12 7 7 13 10 10 13 11 11 12 9 9 9 27 27 28 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 9 9 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 10 10 6 11 11 20 21 22 21 22 22 2 14 14 12 23 23 13 24 24 13 25 25 12 26 26 27 28 29 28 29 29 116.1519 120.3096 123.5384 108.9857 110.8644 107.4059 113.5743 107.3502 108.4197 110.54 109.4502 108.3499 110.681 110.1726 107.568 112.0003 109.7461 110.1881 109.2174 109.5859 105.9161 122.7432 118.2838 118.9682 119.5905 121.4475 118.9415 110.6453 111.4897 110.3732 107.5944 108.2306 108.3927 123.2809 118.8943 117.8248 122.0131 118.2247 119.7618 120.7483 119.2461 119.9897 118.7148 120.4883 120.7965 120.614 119.0503 120.3354 106.3106 112.0977 113.13 108.0605 108.7809 108.2931 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 9 9 9 3 3 9 9 3 3 7 7 2 2 2 8 8 8 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 10 10 5 5 7 7 2 2 6 6 1 1 1 2 2 2 6 6 23 23 7 7 24 24 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 4 8 15 4 8 15 6 11 6 11 1 14 1 14 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 6 18 19 6 18 19 6 18 19 7 10 7 10 7 10 2 11 2 11 12 23 12 23 13 24 13 24 27 28 29 27 28 29 13 25 13 25 12 26 12 26 11 26 11 50.4198 -75.2957 166.4189 -129.7315 104.553 -13.7324 -19.1782 159.1578 160.9785 -20.6855 177.0816 -2.8142 -3.0813 177.023 -62.757 175.0833 58.0579 61.3729 -60.7868 -177.8123 -178.7918 59.0485 -57.9769 -62.2182 57.484 178.0104 174.6764 -65.6215 54.905 55.4503 175.1525 -64.3211 43.353 -78.1279 165.6137 164.7875 43.3066 -72.9518 -76.3705 162.1485 45.8901 -12.2814 168.5254 109.5032 -69.6901 -134.8849 45.9219 -0.8041 -179.182 178.3838 0.006 179.1698 -1.05 -0.0546 179.7256 -178.2649 3.1833 0.0817 -178.4702 7.6307 -110.2374 126.9561 -172.4688 69.663 -53.1435 0.0151 179.7999 -179.7617 0.0231 -0.1232 -179.9368 178.4179 -1.3957 0.074 179.8852 -179.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299679 0.000000 3.658972 1.500587 0.000000 4.621094 2.475896 1.540803 0.000000 5.051976 2.952836 2.541097 1.528417 0.000000 4.191150 2.478702 2.861723 2.525068 1.503045 0.000000 2.830629 1.444312 2.504241 2.882823 2.562965 1.416925 0.000000 4.526640 2.485184 1.531138 2.561253 3.085714 3.390146 3.155345 0.000000 1.218180 1.416106 2.540927 3.655270 4.322820 3.761779 2.505955 3.472693 0.000000 5.105572 3.754790 4.250234 3.811318 2.491136 1.401912 2.431676 4.595327 4.918391 0.000000 2.703144 2.478566 3.784304 4.288775 3.837998 2.438142 1.408505 4.251813 2.956212 2.790716 0.000000 5.034977 4.259458 5.106471 4.955405 3.789683 2.435958 2.815167 5.407064 5.159562 1.395318 2.422765 0.000000 3.989216 3.755314 4.912003 5.140081 4.309587 2.807950 2.432280 5.257006 4.339027 2.412461 1.394108 1.397382 0.000000 2.374686 2.499816 2.892951 4.144915 5.187230 4.964980 3.853603 3.714563 1.505872 6.236270 4.432613 6.604505 5.823230 0.000000 3.819255 2.144843 1.123991 2.160807 3.489091 3.910223 3.427660 2.168767 2.613347 5.310819 4.613364 6.137087 5.840697 2.362668 0.000000 5.594710 3.438607 2.179966 1.105660 2.174816 3.460837 3.934071 2.809939 4.541708 4.646477 5.342157 5.880328 6.162251 4.763321 2.487721 0.000000 4.497658 2.726319 2.173633 1.109408 2.168304 2.941705 3.177992 3.505814 3.638842 4.157896 4.497470 5.228222 5.360617 4.106444 2.448951 1.770550 0.000000 5.792716 3.595457 2.962288 2.174763 1.111493 2.138101 3.207159 2.947466 5.006449 2.836514 4.394046 4.133173 4.760285 5.784016 3.934876 2.410342 3.067943 0.000000 5.774754 3.844031 3.481835 2.167406 1.110287 2.151692 3.357214 4.150795 5.131415 2.701838 4.520870 4.055723 4.793036 6.003838 4.296598 2.598778 2.395345 1.770859 0.000000 4.364416 2.763080 2.185634 3.516267 4.091991 4.146822 3.589249 1.095874 3.361514 5.310684 4.436332 5.916714 5.537137 3.394062 2.503855 3.800979 4.338682 3.988253 5.176407 0.000000 4.781499 2.743631 2.190097 2.868921 2.806660 2.897438 2.881154 1.098954 3.906396 3.885261 3.857239 4.659168 4.640136 4.474913 3.101547 3.231061 3.883103 2.450419 3.892407 1.759868 0.000000 5.527238 3.446662 2.182834 2.801218 3.432788 4.108247 4.119793 1.094638 4.410993 5.273361 5.289666 6.228685 6.228359 4.425928 2.533370 2.601550 3.794673 3.083908 4.380839 1.771991 1.767709 0.000000 6.134973 4.632622 4.878288 4.158269 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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 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 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 1.13242 0.85927 0.96804 0.84485 1.30877 1.09257 1.01854 0.40275 0.23700 0.37457 1.15921 0.83099 0.81573 0.76067 0.95173 0.95515 1.16649 0.09047 0.08067 0.43639 1.17437 0.81413 0.73076 0.58699 0.92063 0.76820 0.89234 0.10349 0.01310 0.05126 1.17426 0.81420 0.72056 0.64370 0.86932 0.90661 0.89663 0.06899 0.16709 0.17679 1.17421 0.81418 0.72095 0.64974 0.88175 0.88954 0.92262 0.11787 0.14355 0.23022 1.17431 0.81392 0.75233 0.36061 0.92882 0.89342 0.79373 -0.14624 -0.09600 0.19493 1.17433 0.81389 0.75805 0.35267 0.80636 0.95327 0.83033 -0.07366 -0.05066 0.18299 1.17421 0.81429 0.72586 0.68440 0.93597 0.92091 0.87223 0.24685 0.21754 0.13316 1.17449 0.81413 0.79344 0.21739 0.90940 0.85012 0.74806 0.05660 0.07224 0.15728 1.17434 0.81402 0.75026 0.54723 0.92501 0.92639 0.78649 0.06928 0.15075 0.24647 1.17433 0.81400 0.75298 0.53914 0.94166 0.92955 0.76580 0.03387 0.15039 0.23175 1.17436 0.81412 0.75323 0.51578 0.94256 0.90947 0.77715 0.15475 -0.00859 0.22787 1.17437 0.81409 0.75336 0.53326 0.92645 0.92593 0.77414 0.00889 0.11623 0.23663 1.17416 0.81425 0.72577 0.71727 0.87607 0.94869 0.92819 0.17003 0.25989 0.20639 0.51273 0.27782 0.51384 0.27666 0.51235 0.26155 0.51132 0.25972 0.51080 0.25917 0.51372 0.26024 0.51241 0.23942 0.51389 0.26511 0.52053 0.24472 0.50592 0.19973 0.52061 0.25031 0.51927 0.25042 0.50469 0.22807 0.51157 0.25593 0.50813 0.25057 1.3574 -4.1411 0.5380 4.3910 -73.1463 -85.8991 -84.9579 -4.0175 0.9806 3.6193 8.1881 -4.5647 -3.6234 -4.0175 0.9806 3.6193 -7.4335 -13.1053 -21.8693 -21.5399 5.4179 -5.9808 4.2506 1.7526 0.1947 -2.5089 -1858.3741 -1261.1077 -310.8838 21.9346 -20.1294 -44.2051 0.7188 -11.5663 -19.1922 -525.3821 -402.9308 -258.1827 8.7853 -6.0947 9.2745 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:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358207 0.000000 3.707431 1.500146 0.000000 4.680429 2.479329 1.545381 0.000000 5.153900 2.971814 2.532826 1.536487 0.000000 4.293615 2.490202 2.852620 2.537249 1.523970 0.000000 2.911532 1.449955 2.504038 2.895821 2.594464 1.431425 0.000000 4.587944 2.508681 1.546219 2.586561 3.070863 3.377570 3.172141 0.000000 1.269120 1.409635 2.524268 3.641058 4.338909 3.783247 2.519512 3.475937 0.000000 5.224149 3.777961 4.253056 3.839345 2.524241 1.415816 2.452877 4.583866 4.958075 0.000000 2.793758 2.507610 3.807669 4.316563 3.881765 2.460279 1.424813 4.294601 3.003215 2.806640 0.000000 5.172418 4.305734 5.133144 5.000218 3.840618 2.469982 2.856120 5.424139 5.229560 1.408066 2.450630 0.000000 4.104684 3.795254 4.939415 5.178532 4.360313 2.837732 2.462576 5.289888 4.403985 2.427115 1.408088 1.412967 0.000000 2.417660 2.521656 2.884116 4.119772 5.195841 4.996218 3.891203 3.727870 1.533968 6.288358 4.512682 6.695201 5.917750 0.000000 3.820771 2.108436 1.099294 2.147060 3.465410 3.881608 3.397015 2.161803 2.560231 5.294972 4.605071 6.141357 5.840667 2.312825 0.000000 5.636360 3.437427 2.179384 1.105998 2.187310 3.482646 3.952964 2.839831 4.510336 4.687842 5.377744 5.937042 6.211130 4.703481 2.467235 0.000000 4.507208 2.685495 2.165522 1.106588 2.181283 2.928968 3.140984 3.520973 3.586251 4.166180 4.466998 5.240533 5.350363 4.054042 2.443520 1.785104 0.000000 5.875965 3.599017 2.929397 2.177648 1.109030 2.159874 3.237429 2.896573 4.999573 2.880584 4.444605 4.195410 4.821741 5.762788 3.881883 2.426205 3.080481 0.000000 5.887667 3.866051 3.483762 2.181176 1.106182 2.162485 3.380859 4.137323 5.158833 2.723123 4.550690 4.090104 4.827852 6.023614 4.293485 2.617131 2.438208 1.768171 0.000000 4.411486 2.789931 2.194469 3.537303 4.093309 4.153536 3.619869 1.104714 3.361848 5.320619 4.499515 5.957324 5.593129 3.400911 2.479102 3.818052 4.343142 3.957309 5.177559 0.000000 4.846541 2.765071 2.204135 2.908072 2.801050 2.878696 2.894881 1.103377 3.911022 3.860575 3.891261 4.660012 4.659514 4.497179 3.091204 3.288912 3.900546 2.421618 3.879263 1.781778 0.000000 5.588259 3.467146 2.191639 2.809017 3.396261 4.090252 4.137376 1.105560 4.411459 5.257101 5.336785 6.244479 6.265183 4.424520 2.533073 2.613544 3.807490 3.008702 4.342763 1.790760 1.791507 0.000000 6.257260 4.650404 4.868390 4.173544 2.683457 2.163201 3.440019 5.122484 5.907019 1.097687 3.904280 2.173026 3.425162 7.158130 5.907141 4.841734 4.531019 2.837984 2.538044 5.974082 4.365560 5.613799 0.000000 2.111018 2.729066 4.170541 4.938695 4.764146 3.445455 2.175270 4.670422 2.687216 3.895329 1.088905 3.435144 2.168230 4.144778 4.778804 5.990104 5.015494 5.339008 5.484778 4.637853 4.428414 5.761599 4.992929 0.000000 6.173631 5.400974 6.193819 5.972160 4.703031 3.459156 3.951389 6.416309 6.304077 2.178820 3.445932 1.095288 2.186517 7.781277 7.215784 6.859689 6.204678 4.962462 4.799926 6.957971 5.581796 7.189997 2.508678 4.343696 0.000000 4.518671 4.669072 5.908402 6.241158 5.455960 3.933301 3.447295 6.215053 5.054245 3.426283 2.163665 2.181910 1.095655 6.561352 6.757886 7.284067 6.373523 5.895014 5.902071 6.396784 5.582885 7.224741 4.339682 2.484547 2.527123 0.000000 2.460982 3.395981 3.960631 5.184550 6.207322 5.863231 4.635982 4.722651 2.123882 7.077567 4.990208 7.319815 6.383671 1.100014 3.407082 5.792924 5.040013 6.800606 7.016698 4.255273 5.440159 5.445782 8.008678 4.401602 8.380666 6.879844 0.000000 3.105250 2.918532 2.964833 3.890234 5.166674 5.213389 4.303151 4.061742 2.202858 6.559068 5.111335 7.117786 6.480016 1.105952 2.145183 4.347378 3.623301 5.812609 5.861773 3.953557 4.924008 4.573100 7.334913 4.877876 8.204526 7.201000 1.785352 0.000000 3.207184 2.821715 2.790512 4.204000 5.288663 5.217810 4.209129 3.199834 2.214630 6.534136 4.912640 7.011073 6.296754 1.104655 2.171899 4.621891 4.396484 5.654995 6.216516 2.654795 4.071321 3.791867 7.358574 4.608981 8.096537 6.970944 1.792406 1.791736 0.000000 0.9974662 0.6375542 0.4367650 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6239 LenP2D= 21509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.15D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.141463006758 -595.115986746406 0.025476260352 -595.347834411531 -0.231847665125 -595.384088408849 -0.036253997318 -595.465206348004 -0.081117939155 -595.468392966795 -0.003186618791 -595.468778806301 -0.000385839507 -595.468853914221 -0.000075107920 -595.468857854014 -0.000003939793 -595.468990688455 -0.000132834441 -595.468990923388 -0.000000234933 -595.468990898171 0.000000025217 -595.468991060482 -0.000000162311 -595.468991075485 -0.000000015003 -595.468991076345 -0.000000000860 -595.468991076482 -0.000000000136 -595.468991076465 0.000000000017 -595.468991076465 0.000000000000 -595.468991076 18 5.929421064024e+02 -3.191783652333e+03 1.100298944173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34053120e-01 -1.62924408e+00 2.11685014e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.016985082 0.068797952 -0.010678643 0.005942304 -0.007486098 -0.000985059 0.009650643 0.001904698 -0.005344562 0.004459489 -0.002775786 -0.007816245 -0.000805592 -0.011512766 -0.001221153 0.001202978 -0.002969532 -0.001663488 0.011613136 -0.000723731 -0.001090383 -0.003083439 -0.000734723 0.005138448 0.007596908 -0.056549007 0.006437334 -0.003444072 -0.000284802 0.000272056 0.004944790 0.014567731 0.005494876 -0.011661978 -0.000265919 -0.000542707 -0.003309842 0.007044041 0.002466183 0.016229971 0.001521103 -0.001849844 -0.014514283 0.001428790 0.004195261 0.000786008 -0.000368527 0.001357391 0.000390955 0.001751942 0.001988869 0.000501067 0.000142379 -0.001121278 0.000600365 0.000615697 0.002250000 0.004118428 0.003629459 0.002468566 -0.003777974 0.000575353 0.000007206 0.003139263 -0.006684127 -0.000500421 -0.001897622 -0.005026120 -0.001358310 -0.002766272 -0.004966693 -0.001416773 -0.005937594 0.000521138 -0.000030825 -0.001307712 0.003850259 0.001320626 -0.004564725 0.000499410 0.000201095 0.002247464 -0.002601664 -0.002157029 0.000632419 -0.003900456 0.004178807 0.068797952 0.010908871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.477043342937 -595.477075789269 -0.000032446332 -595.477074180249 0.000001609021 -595.477076191267 -0.000002011018 -595.477076221889 -0.000000030623 -595.477076234910 -0.000000013021 -595.477076235632 -0.000000000722 -595.477076235687 -0.000000000055 -595.477076235697 -0.000000000010 -595.477076236 9 5.924163438552e+02 -3.176408431397e+03 1.092888299501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -18.729468 -14.041052 -10.000968 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0.497531 0.511072 0.528697 0.535216 0.549883 0.569989 0.582820 0.624494 0.631821 0.666077 0.676582 0.686699 0.724721 0.737652 0.763825 0.791534 0.808520 0.822970 0.871826 0.880675 0.923141 0.933426 0.941016 0.974323 0.987348 1.006065 1.009522 1.023635 1.049724 1.056268 1.075886 1.105256 1.109176 1.113723 1.144051 1.148136 1.154941 1.174135 1.214372 1.245132 1.255031 1.268442 1.342526 1.373507 1.454700 1.484181 1.548562 1.675998 22.319381 22.420390 22.512124 22.569324 22.592186 22.612402 22.615265 22.636726 22.679391 22.692581 22.711788 22.792804 31.538761 41.558078 29.117366 22.045950 15.958819 15.959318 15.956059 15.954854 15.956986 15.956486 15.954830 15.954432 15.956359 15.955558 15.955663 15.953844 2.423854 2.003286 1.529075 1.485884 1.514795 1.546293 1.582742 1.515556 1.471610 1.496396 1.504343 1.499622 1.432539 1.228613 1.254739 1.089541 1.320342 1.153517 1.284291 1.246601 1.198253 1.218539 1.192731 1.288453 1.345161 1.268964 1.184360 1.689887 1.428408 1.449785 1.118453 1.381174 1.479783 1.545246 1.213858 2.282879 1.702079 1.767732 1.377951 1.880581 1.131229 1.139396 1.421793 1.482218 1.426062 1.311169 1.168489 1.318166 1.322248 1.304588 1.143998 1.112936 1.158530 1.138953 1.125201 1.402928 1.193473 1.462316 1.467845 1.355466 1.341445 1.397605 1.437709 1.661841 1.352510 1.194951 1.475267 1.187605 1.472606 1.595859 1.345748 1.378798 1.380030 1.446427 1.547099 1.962061 1.746354 1.772611 2.080453 1.647944 1.745744 1.954461 1.650093 1.924179 1.940256 2.128988 1.856718 2.090797 2.136132 2.197973 2.208969 2.133334 1.895629 1.712960 2.915349 2.063765 2.030233 1.760518 1.878080 2.050457 2.220970 2.161551 3.347054 2.201394 2.417951 2.129281 2.391104 2.635369 2.386233 2.608308 2.537734 2.173144 2.952577 2.883616 3.064987 2.985751 2.830702 2.938734 3.086924 2.908436 2.866602 2.751166 2.822651 2.859958 2.793734 2.660611 2.720731 2.641850 2.631836 2.753028 2.794510 2.679353 2.857107 2.810495 2.712921 2.662027 2.803072 3.102701 2.882057 3.002236 3.896686 5.095581 57.409866 57.405677 57.416759 57.410980 57.403811 57.392031 57.401918 57.387160 57.385206 57.395750 57.394245 57.383141 80.071439 105.845886 5.924163438552D+02 PT1942.900S Fri Feb 9 12:37:28 2018 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 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 -0.238782 -0.247498 -0.055281 -0.438148 -0.544638 0.330178 0.252417 -0.725414 0.206852 -0.390251 -0.333479 -0.260699 -0.263354 -0.820715 0.209449 0.209506 0.226105 0.228964 0.230032 0.226047 0.248170 0.220997 0.234744 0.294354 0.229086 0.230311 0.267245 0.232499 0.241305 0.00000 -9.91296 -9.90802 -9.90704 -9.90274 -9.89864 -9.89736 -9.89717 -9.89639 -9.89037 -0.94407 -0.86599 -0.77009 -0.73865 -0.69603 -0.68206 -0.65582 -0.64423 -0.59650 -0.56435 -0.55881 -0.51668 -0.48341 -0.45446 -0.43755 -0.43302 -0.41645 -0.41090 -0.39366 -0.39095 -0.37273 -0.37106 -0.36240 -0.35666 -0.34877 -0.34512 -0.33562 -0.33168 -0.31039 -0.30434 -0.29924 -0.29434 -0.28890 -0.24972 -0.21372 -0.19445 -0.18661 -0.04465 -0.03123 -0.00184 0.06644 0.08022 0.08611 0.09478 0.10195 0.10752 0.11821 0.12226 0.12910 0.13468 0.14222 0.14420 0.14694 0.16357 0.16825 0.17210 0.17673 0.18370 0.18792 0.19165 0.20361 0.21015 0.21355 0.23130 0.23903 0.24775 0.25196 0.26224 0.27181 0.28564 0.29027 0.30136 0.30388 0.31708 0.32632 0.34083 0.34916 0.35239 0.35720 0.36096 0.37329 0.37946 0.38966 0.39243 0.40490 0.40955 0.41841 0.42286 0.43501 0.44135 0.44666 0.46144 0.47574 0.48231 0.49753 0.51107 0.52870 0.53522 0.54988 0.56999 0.58282 0.62449 0.63182 0.66608 0.67658 0.68670 0.72472 0.73765 0.76383 0.79153 0.80852 0.82297 0.87183 0.88068 0.92314 0.93343 0.94102 0.97432 0.98735 1.00607 1.00952 1.02364 1.04972 1.05627 1.07589 1.10526 1.10918 1.11372 1.14405 1.14814 1.15494 1.17413 1.21437 1.24513 1.25503 1.26844 1.34253 1.37351 1.45470 1.48418 1.54856 1.67600 22.31938 22.42039 22.51212 22.56932 22.59219 22.61240 22.61527 22.63673 22.67939 22.69258 22.71179 22.79280 31.53876 41.55808 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 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 -18.72947 -14.04105 -10.00097 -9.95240 -9.94521 -9.91296 -9.90802 -9.90704 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0.25703 0.50576 0.22297 0.50626 0.25571 0.50800 0.25716 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 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 -0.276080 -0.224108 -0.092349 -0.438413 -0.537253 0.317696 0.252574 -0.707694 0.204014 -0.382463 -0.342797 -0.259638 -0.249839 -0.820033 0.241833 0.209893 0.227541 0.229168 0.231964 0.222599 0.247868 0.216994 0.228314 0.302530 0.226612 0.226923 0.271274 0.238024 0.234846 0.00000 4.24036756e-01 -1.77424015e+00 2.03632416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0778 -4.5097 0.5176 4.6655 -73.4029 -86.5876 -85.4184 -5.2168 0.7911 3.4551 8.4001 -4.7846 -3.6155 -5.2168 0.7911 3.4551 -11.0580 -17.3939 -22.5830 -24.5771 2.5835 -5.5026 4.4326 0.5728 0.5266 -2.4425 -1899.4348 -1277.6027 -312.7315 12.6689 -19.5292 -53.2443 6.0941 -10.7078 -15.6853 -538.8775 -412.4817 -263.0077 10.9450 -2.4350 7.4915 0 -595.4770762 7.353E-9 4.905E-5 6.245265,-3.5572613,-2.6880037,-3.8785979,0.5881471,2.5688083 C01 [X(C12H15N1O1)] 0.4240368 -1.7742402 0.2036324 @ -0.000080636 0.000167484 -0.000040868 -0.000094443 -0.000138557 0.000043457 -0.000013816 0.000183425 0.000026952 -0.000000203 -0.000100014 -0.000086568 0.000009789 -0.000073927 -0.000025287 -0.000080808 0.000018752 -0.000014919 0.000159656 0.000073530 0.000016247 -0.000018586 -0.000019302 0.000062505 0.000057820 -0.000098297 0.000026953 0.000017806 0.000053407 -0.000001647 -0.000009150 -0.000028902 -0.000004778 -0.000038293 -0.000008975 -0.000000977 0.000008624 -0.000009986 -0.000009024 0.000075488 -0.000058678 -0.000041433 0.000046999 0.000016500 0.000018287 -0.000006097 0.000007189 0.000008660 -0.000009561 0.000020499 0.000020116 0.000005685 0.000014783 -0.000014037 -0.000002198 0.000010714 -0.000004359 0.000001597 -0.000001180 -0.000002905 0.000026961 0.000005709 -0.000010921 0.000014577 -0.000009709 -0.000010882 0.000011492 -0.000025375 -0.000011503 -0.000016109 0.000005351 0.000006233 0.000008453 0.000000258 -0.000011613 0.000008362 0.000008320 0.000001251 -0.000022578 0.000009876 0.000021048 -0.000025431 -0.000006643 0.000016193 -0.000035398 -0.000016254 0.000023819 174.13449999999995 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251290 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7544.inp" -scrdir="/scratch/" chk=000251290-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 000251290 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 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 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 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 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| 0.000198 0.000052 0.024236 0.004032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.699475e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.6267272347 170 396 170 51 51 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 29 29 29 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 0 174.13449999999995 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358207 0.000000 3.707431 1.500147 0.000000 4.680429 2.479329 1.545381 0.000000 5.153901 2.971814 2.532827 1.536487 0.000000 4.293614 2.490201 2.852620 2.537248 1.523971 0.000000 2.911532 1.449955 2.504039 2.895821 2.594464 1.431425 0.000000 4.587944 2.508682 1.546219 2.586561 3.070864 3.377570 3.172141 0.000000 1.269120 1.409635 2.524268 3.641058 4.338910 3.783247 2.519513 3.475937 0.000000 5.224148 3.777960 4.253056 3.839344 2.524240 1.415816 2.452877 4.583865 4.958074 0.000000 2.793757 2.507610 3.807669 4.316562 3.881766 2.460279 1.424813 4.294601 3.003215 2.806640 0.000000 5.172417 4.305733 5.133144 5.000217 3.840618 2.469982 2.856120 5.424139 5.229560 1.408066 2.450630 0.000000 4.104684 3.795253 4.939416 5.178531 4.360313 2.837731 2.462576 5.289888 4.403985 2.427114 1.408088 1.412967 0.000000 2.417660 2.521656 2.884116 4.119772 5.195841 4.996218 3.891203 3.727870 1.533967 6.288357 4.512681 6.695201 5.917750 0.000000 3.820771 2.108437 1.099293 2.147060 3.465411 3.881608 3.397015 2.161804 2.560232 5.294971 4.605071 6.141357 5.840667 2.312825 0.000000 5.636360 3.437427 2.179383 1.105998 2.187310 3.482646 3.952964 2.839832 4.510336 4.687842 5.377744 5.937042 6.211130 4.703481 2.467235 0.000000 4.507208 2.685496 2.165523 1.106588 2.181284 2.928968 3.140985 3.520973 3.586251 4.166180 4.466998 5.240532 5.350363 4.054042 2.443520 1.785104 0.000000 5.875965 3.599017 2.929398 2.177648 1.109030 2.159875 3.237429 2.896573 4.999574 2.880584 4.444605 4.195410 4.821741 5.762787 3.881882 2.426205 3.080481 0.000000 5.887667 3.866051 3.483762 2.181175 1.106181 2.162486 3.380860 4.137323 5.158833 2.723123 4.550690 4.090104 4.827852 6.023614 4.293484 2.617131 2.438208 1.768171 0.000000 4.411486 2.789931 2.194469 3.537303 4.093309 4.153536 3.619869 1.104714 3.361849 5.320619 4.499516 5.957324 5.593129 3.400912 2.479102 3.818053 4.343142 3.957309 5.177559 0.000000 4.846541 2.765071 2.204135 2.908073 2.801050 2.878696 2.894880 1.103377 3.911023 3.860575 3.891261 4.660012 4.659514 4.497179 3.091204 3.288912 3.900546 2.421618 3.879263 1.781778 0.000000 5.588258 3.467146 2.191639 2.809017 3.396261 4.090252 4.137376 1.105560 4.411459 5.257100 5.336785 6.244479 6.265183 4.424520 2.533072 2.613544 3.807490 3.008702 4.342763 1.790760 1.791507 0.000000 6.257260 4.650404 4.868390 4.173543 2.683456 2.163201 3.440019 5.122485 5.907019 1.097687 3.904280 2.173026 3.425161 7.158130 5.907141 4.841734 4.531019 2.837984 2.538044 5.974083 4.365560 5.613799 0.000000 2.111018 2.729066 4.170541 4.938695 4.764145 3.445454 2.175269 4.670422 2.687216 3.895328 1.088904 3.435143 2.168230 4.144778 4.778804 5.990104 5.015494 5.339008 5.484778 4.637852 4.428413 5.761598 4.992929 0.000000 6.173631 5.400974 6.193820 5.972160 4.703031 3.459156 3.951389 6.416309 6.304078 2.178820 3.445932 1.095289 2.186516 7.781277 7.215784 6.859689 6.204678 4.962462 4.799927 6.957972 5.581796 7.189998 2.508679 4.343695 0.000000 4.518671 4.669071 5.908403 6.241158 5.455960 3.933300 3.447295 6.215053 5.054245 3.426282 2.163665 2.181910 1.095655 6.561352 6.757886 7.284067 6.373522 5.895014 5.902071 6.396784 5.582885 7.224741 4.339681 2.484546 2.527123 0.000000 2.460983 3.395981 3.960631 5.184550 6.207322 5.863231 4.635982 4.722651 2.123882 7.077567 4.990208 7.319814 6.383671 1.100014 3.407081 5.792923 5.040013 6.800605 7.016697 4.255272 5.440159 5.445781 8.008678 4.401602 8.380666 6.879844 0.000000 3.105250 2.918532 2.964832 3.890234 5.166673 5.213388 4.303150 4.061742 2.202858 6.559067 5.111335 7.117785 6.480016 1.105951 2.145183 4.347377 3.623301 5.812608 5.861772 3.953557 4.924007 4.573099 7.334912 4.877876 8.204526 7.200999 1.785352 0.000000 3.207184 2.821716 2.790512 4.204001 5.288663 5.217811 4.209129 3.199834 2.214630 6.534136 4.912640 7.011073 6.296755 1.104655 2.171900 4.621892 4.396484 5.654995 6.216516 2.654795 4.071321 3.791867 7.358575 4.608981 8.096537 6.970945 1.792405 1.791735 0.000000 C12H15NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,14,12,13,10,11,4,5,3,9,6,7,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:29O1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s3;s1s2;s6;s7;s10;s11s12;s9;s3;s4;s4;s5;s5;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9974662 0.6375543 0.4367650 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= 6555 NPrTT= 33235 LenC2= 6239 LenP2D= 21509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.15D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.155559975522 -595.076024446078 0.079535529444 -595.344240938863 -0.268216492785 -595.391036364095 -0.046795425232 -595.470504384877 -0.079468020782 -595.476437248965 -0.005932864088 -595.476844866171 -0.000407617207 -595.476958502090 -0.000113635919 -595.476963816794 -0.000005314704 -595.477064711450 -0.000100894656 -595.477064940917 -0.000000229467 -595.477064927329 0.000000013587 -595.477065007443 -0.000000080113 -595.477065026296 -0.000000018854 -595.477065026920 -0.000000000624 -595.477065027041 -0.000000000121 -595.477065027046 -0.000000000005 -595.477065027050 -0.000000000004 -595.477065027 18 5.924164475682e+02 -3.176408618184e+03 1.092888378354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 3.10D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 9.79D+01 1.56D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 2.89D-01 5.70D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 6.99D-05 6.06D-04. 48 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 1.03D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 1.03D-12 9.56D-08. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 5.92D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.348 0.087 148.918 2.374 -5.112 83.907 304.610 11.420 300.390 7.802 -12.254 134.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.700S Fri Feb 9 12:44:53 2018 -18.72946 -14.04105 -10.00097 -9.95240 -9.94521 -9.91296 -9.90802 -9.90704 -9.90274 -9.89864 -9.89736 -9.89717 -9.89639 -9.89036 -0.94407 -0.86599 -0.77009 -0.73865 -0.69603 -0.68206 -0.65582 -0.64423 -0.59650 -0.56435 -0.55881 -0.51668 -0.48341 -0.45446 -0.43755 -0.43302 -0.41645 -0.41090 -0.39366 -0.39095 -0.37273 -0.37105 -0.36239 -0.35666 -0.34877 -0.34512 -0.33562 -0.33168 -0.31039 -0.30434 -0.29924 -0.29434 -0.28890 -0.24972 -0.21372 -0.19445 -0.18661 -0.04465 -0.03123 -0.00184 0.06644 0.08022 0.08611 0.09478 0.10195 0.10752 0.11821 0.12226 0.12910 0.13468 0.14222 0.14420 0.14694 0.16356 0.16825 0.17210 0.17673 0.18370 0.18792 0.19165 0.20361 0.21014 0.21355 0.23130 0.23903 0.24775 0.25196 0.26223 0.27181 0.28564 0.29029 0.30136 0.30390 0.31706 0.32633 0.34084 0.34917 0.35239 0.35720 0.36096 0.37329 0.37947 0.38966 0.39243 0.40491 0.40956 0.41842 0.42287 0.43502 0.44137 0.44667 0.46144 0.47576 0.48232 0.49753 0.51108 0.52869 0.53522 0.54989 0.56998 0.58282 0.62451 0.63182 0.66608 0.67658 0.68671 0.72473 0.73766 0.76382 0.79153 0.80851 0.82297 0.87183 0.88068 0.92314 0.93342 0.94101 0.97432 0.98735 1.00606 1.00953 1.02363 1.04973 1.05628 1.07589 1.10526 1.10918 1.11373 1.14405 1.14814 1.15494 1.17414 1.21438 1.24513 1.25503 1.26844 1.34253 1.37351 1.45470 1.48419 1.54857 1.67600 22.31938 22.42039 22.51213 22.56932 22.59219 22.61240 22.61527 22.63673 22.67939 22.69258 22.71179 22.79281 31.53876 41.55808 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 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 -0.276075 -0.224066 -0.092313 -0.438447 -0.537227 0.317690 0.252539 -0.707689 0.203927 -0.382448 -0.342758 -0.259639 -0.249834 -0.820006 0.241853 0.209894 0.227547 0.229154 0.231959 0.222593 0.247860 0.216984 0.228322 0.302510 0.226607 0.226920 0.271279 0.238020 0.234847 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 -0.276075 -0.224066 0.149539 -0.001006 -0.076114 0.317690 0.252539 -0.020253 0.203927 -0.154127 -0.040249 -0.033032 -0.022914 -0.075859 0.00000 -4.20812414e-01 1.76804832e+00 2.56988261e-01 1.75347630e+02 8.69872345e-02 1.48917998e+02 2.37353216e+00 -5.11181752e+00 8.39074116e+01 -14.3129 -10.8971 -7.5556 -0.0006 -0.0002 0.0001 37.3473 70.2864 94.2587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1557 70.2278 94.2237 142.3906 192.2733 225.0983 239.3058 244.2556 273.4858 321.5779 358.9990 368.5043 421.9098 441.4621 454.9686 514.7465 522.5316 545.8292 563.8444 599.8680 642.3060 680.2120 718.7077 765.1401 775.7592 836.2355 854.3037 867.1378 923.9721 939.6755 952.3861 984.1976 985.9194 1012.2922 1027.8876 1030.4601 1051.1760 1073.8804 1103.0725 1123.3045 1150.1979 1172.4692 1192.7151 1202.9999 1221.0608 1230.7088 1289.5219 1295.5278 1312.1833 1345.3444 1358.9851 1372.2964 1379.3196 1386.0021 1390.7840 1441.3825 1456.0531 1458.7482 1461.8782 1469.9430 1481.1978 1484.9589 1492.1824 1581.8761 1588.2291 1614.2434 2968.4684 2985.8720 2987.3190 2995.7174 3028.2289 3057.2394 3074.9003 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