Gaussian 09 GINC-KIMIK2064 CBGUSER 000285612 EM64L-G09RevD.01 28-Mar-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:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10241.inp" -scrdir="/scratch/" chk=000285612.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 000285612 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 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 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 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 7 3 7 11 4 5 6 8 10 14 9 13 9 12 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.221 1.4102 1.4443 1.4851 1.428 1.4412 1.4576 1.4179 1.3878 1.4969 1.3553 1.4942 1.4484 1.3769 1.0906 1.0909 1.4085 1.0922 1.1019 1.1019 1.1138 1.0874 1.1001 1.1003 1.1003 1.0999 1.1001 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 4 3 3 6 3 3 10 4 4 9 1 1 2 4 4 12 6 6 7 5 5 12 2 2 2 18 18 19 8 8 10 6 6 6 22 22 23 5 5 5 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 11 4 5 5 6 8 8 10 14 14 9 13 13 2 9 9 12 15 15 7 16 16 12 17 17 18 19 20 19 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 122.8462 122.7974 114.3564 117.7546 124.0958 118.1496 120.518 119.942 119.54 119.4633 124.7103 115.8264 119.8876 120.1047 120.0077 117.7758 125.6818 116.5423 121.2367 119.3792 119.3841 122.4512 122.9513 114.5974 122.0765 119.7021 118.2214 111.1646 111.1643 109.7486 110.5268 107.0312 107.0319 119.132 121.1685 119.6996 112.4523 111.5134 111.5118 106.6176 106.6177 107.8216 112.1202 111.7273 111.7281 106.1312 106.1303 108.6768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 5 5 2 2 4 4 3 3 8 8 3 3 6 6 3 3 14 14 3 3 3 10 10 10 4 4 13 13 4 4 4 9 9 9 1 1 2 2 4 4 15 15 5 5 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 4 5 4 5 1 9 1 9 18 19 20 18 19 20 6 8 6 8 10 14 10 14 9 13 9 13 12 15 12 15 12 17 12 17 25 26 27 25 26 27 7 16 7 16 22 23 24 22 23 24 6 16 6 16 10 21 10 21 8 21 8 21 0.0035 -179.9989 -179.9929 0.0047 -179.9775 -0.0006 0.0191 179.9961 61.7954 -61.7845 -179.9948 -118.2012 118.2189 0.0085 -0.0074 179.9885 179.9948 -0.0092 -179.9888 0.0117 0.0088 -179.9907 0.0086 -179.9923 -179.9873 0.0118 0.0038 -179.9947 179.9998 0.0012 -0.0029 179.9974 179.9967 -0.003 179.9795 -61.0193 60.9789 -0.0199 118.9812 -119.0206 -0.0057 179.9963 179.9952 -0.0028 179.9803 60.2774 -60.3178 -0.0206 -119.7235 119.6813 179.9766 -0.0252 0.0017 179.9999 0.0023 -179.998 -179.9992 0.0006 -0.0028 179.9975 179.9969 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5794 LenP2D= 20075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.35D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00807 0.00843 0.01068 0.01264 0.01340 0.01420 0.01485 0.01541 0.01621 0.01680 0.01915 0.02010 0.02072 0.02126 0.02156 0.02207 0.02242 0.06611 0.06901 0.07177 0.07291 0.07418 0.07742 0.14840 0.15647 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16079 0.16164 0.21201 0.22166 0.23441 0.24110 0.24927 0.24959 0.25000 0.25608 0.26830 0.31105 0.32425 0.32733 0.32926 0.33472 0.33538 0.33621 0.33650 0.33662 0.33669 0.33684 0.33745 0.34197 0.34552 0.34697 0.34771 0.35133 0.36182 0.37195 0.38397 0.40180 0.41531 0.42159 0.44761 0.47476 0.50030 0.53248 0.76553 0.81333 RFO step: Lambda=-5.15131891D-06. 1 2 0.00115213 0.00000096 0.00000079 0.00000021 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 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 2.40915 2.68384 2.72702 2.80488 2.74278 2.73929 2.76055 2.68861 2.67268 2.89109 2.59774 2.86529 2.74379 2.63821 2.06628 2.06629 2.66937 2.07150 2.07875 2.07872 2.08015 2.06784 2.08264 2.09042 2.09043 2.08370 2.08379 2.08376 2.14589 2.16271 1.97458 2.05429 2.16518 2.06371 2.10252 2.10190 2.07876 2.06335 2.22202 1.99782 2.07998 2.10756 2.09565 2.10685 2.14159 2.03474 2.11482 2.07600 2.09237 2.14894 2.12752 2.00673 2.15537 2.05489 2.07293 1.94389 1.94390 1.84920 1.92286 1.90084 1.90088 2.06722 2.11487 2.10110 1.92802 1.94705 1.94704 1.88345 1.88344 1.87204 1.89767 1.97442 1.97451 1.86526 1.86522 1.88065 -0.00016 3.14122 3.14158 -0.00022 3.14132 0.00041 -0.00040 -3.14132 1.07675 -1.07748 3.14120 -2.06471 2.06425 -0.00026 -0.00014 3.14144 -3.14154 0.00004 -3.14137 0.00011 0.00001 3.14149 0.00017 -3.14147 -3.14141 0.00014 -0.00006 3.14158 3.14152 -0.00003 -0.00005 3.14157 -3.14154 0.00008 -3.14156 -1.07236 1.07243 -0.00008 2.06912 -2.06928 0.00010 -3.14155 -3.14145 0.00009 3.14145 1.04652 -1.04683 -0.00019 -2.09511 2.09472 -3.14128 0.00036 -0.00038 3.14126 0.00002 -3.14156 3.14157 -0.00001 0.00003 -3.14157 -3.14159 -0.00001 0.00058 0.00041 -0.00102 0.00003 0.00011 -0.00016 0.00052 0.00019 0.00030 0.00017 0.00006 0.00004 0.00042 0.00013 -0.00008 -0.00008 0.00013 -0.00007 -0.00011 -0.00009 0.00016 0.00004 -0.00002 0.00002 0.00002 0.00009 -0.00003 -0.00002 0.00018 -0.00006 -0.00013 -0.00005 -0.00010 0.00015 -0.00012 -0.00012 0.00024 0.00000 -0.00026 0.00026 -0.00010 0.00009 0.00001 0.00002 -0.00014 0.00012 0.00003 0.00009 -0.00011 -0.00003 0.00009 -0.00005 -0.00008 0.00010 -0.00002 -0.00014 -0.00014 0.00008 0.00022 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00008 0.00003 0.00003 -0.00007 -0.00007 -0.00001 0.00025 -0.00001 -0.00002 -0.00014 -0.00014 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00028 0.00013 -0.00013 -0.00015 -0.00011 -0.00009 -0.00007 -0.00014 -0.00009 -0.00008 -0.00011 -0.00006 0.00001 -0.00003 -0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00010 0.00015 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00008 0.00002 -0.00010 0.00002 -0.00011 0.00008 0.00008 -0.00022 0.00014 0.00001 0.00000 0.00000 -0.00011 0.00004 0.00007 -0.00007 0.00005 0.00002 0.00003 0.00003 -0.00012 0.00020 -0.00008 -0.00008 0.00001 -0.00004 0.00003 0.00009 -0.00007 -0.00007 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00011 -0.00011 0.00024 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00011 -0.00019 -0.00004 0.00012 -0.00018 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00018 0.00002 -0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 0.00000 -0.00006 0.00007 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00094 -0.00376 0.00030 0.00018 -0.00072 0.00128 0.00024 0.00063 0.00041 0.00005 0.00008 0.00081 0.00025 -0.00019 -0.00028 0.00004 -0.00020 -0.00037 -0.00030 0.00053 0.00005 -0.00014 0.00000 0.00000 0.00021 -0.00016 -0.00011 0.00051 -0.00001 -0.00050 -0.00031 -0.00025 0.00056 -0.00027 -0.00057 0.00084 0.00007 -0.00071 0.00064 -0.00027 0.00015 0.00012 0.00013 -0.00090 0.00077 0.00018 0.00050 -0.00068 -0.00042 0.00057 -0.00015 -0.00040 0.00047 -0.00007 -0.00077 -0.00082 -0.00012 0.00205 -0.00017 -0.00024 0.00016 -0.00052 0.00036 0.00050 0.00007 0.00005 -0.00030 -0.00031 -0.00004 0.00120 0.00002 -0.00007 -0.00108 -0.00101 0.00080 0.00023 0.00076 -0.00021 0.00033 0.00126 -0.00091 0.00166 -0.00052 0.00149 0.00000 0.00080 0.00109 -0.00040 0.00040 0.00042 0.00038 -0.00008 -0.00012 -0.00056 -0.00031 -0.00002 0.00022 -0.00035 -0.00032 -0.00030 -0.00028 0.00016 0.00006 0.00012 0.00002 0.00014 0.00006 -0.00007 -0.00015 -0.00043 -0.00096 0.00007 -0.00020 -0.00073 0.00031 -0.00040 -0.00021 -0.00042 -0.00024 0.00002 0.00002 -0.00001 0.00005 0.00005 0.00002 -0.00122 -0.00139 0.00100 0.00083 -0.00005 -0.00008 0.00006 0.00003 -0.00011 -0.00008 -0.00003 0.00000 0.00097 0.00091 -0.00404 0.00043 0.00005 -0.00087 0.00117 0.00015 0.00056 0.00028 -0.00004 -0.00001 0.00069 0.00019 -0.00018 -0.00031 -0.00007 -0.00021 -0.00036 -0.00029 0.00055 0.00001 -0.00018 -0.00004 -0.00004 0.00018 -0.00019 -0.00015 0.00046 -0.00011 -0.00035 -0.00034 -0.00020 0.00053 -0.00025 -0.00057 0.00082 0.00015 -0.00069 0.00054 -0.00025 0.00004 0.00021 0.00020 -0.00111 0.00091 0.00019 0.00050 -0.00068 -0.00053 0.00061 -0.00008 -0.00046 0.00052 -0.00006 -0.00074 -0.00079 -0.00024 0.00224 -0.00025 -0.00032 0.00016 -0.00056 0.00039 0.00059 0.00000 -0.00002 -0.00027 -0.00028 -0.00006 0.00117 0.00001 -0.00007 -0.00119 -0.00112 0.00104 0.00022 0.00075 -0.00021 0.00032 0.00124 -0.00089 0.00163 -0.00051 0.00160 -0.00019 0.00076 0.00121 -0.00058 0.00037 0.00042 0.00037 -0.00008 -0.00012 -0.00055 -0.00031 -0.00002 0.00022 -0.00034 -0.00031 -0.00030 -0.00027 0.00016 0.00006 0.00011 0.00002 0.00014 0.00006 -0.00007 -0.00015 -0.00041 -0.00110 0.00025 -0.00018 -0.00087 0.00049 -0.00039 -0.00021 -0.00042 -0.00023 0.00003 -0.00003 0.00006 0.00005 -0.00001 0.00008 -0.00119 -0.00136 0.00099 0.00082 -0.00005 -0.00008 0.00005 0.00002 -0.00010 -0.00007 -0.00003 0.00000 2.41012 2.68475 2.72299 2.80531 2.74283 2.73842 2.76172 2.68876 2.67324 2.89136 2.59770 2.86528 2.74448 2.63840 2.06609 2.06598 2.66930 2.07129 2.07839 2.07842 2.08069 2.06785 2.08246 2.09038 2.09038 2.08388 2.08360 2.08361 2.14635 2.16260 1.97423 2.05395 2.16498 2.06425 2.10227 2.10133 2.07958 2.06349 2.22133 1.99836 2.07973 2.10760 2.09585 2.10705 2.14048 2.03565 2.11501 2.07649 2.09168 2.14841 2.12813 2.00665 2.15491 2.05541 2.07287 1.94315 1.94311 1.84896 1.92510 1.90059 1.90057 2.06738 2.11431 2.10149 1.92861 1.94705 1.94702 1.88318 1.88317 1.87198 1.89884 1.97444 1.97444 1.86407 1.86410 1.88169 0.00006 -3.14121 3.14137 0.00010 -3.14062 -0.00049 0.00123 3.14136 1.07836 -1.07767 -3.14123 -2.06350 2.06367 0.00011 0.00028 -3.14138 3.14157 -0.00008 3.14127 -0.00020 -0.00001 -3.14148 -0.00017 3.14141 3.14148 -0.00013 0.00010 -3.14155 -3.14155 -0.00001 0.00009 -3.14155 3.14157 -0.00007 3.14122 -1.07346 1.07268 -0.00025 2.06825 -2.06879 -0.00029 3.14143 3.14132 -0.00014 3.14147 1.04649 -1.04677 -0.00014 -2.09512 2.09480 3.14071 -0.00100 0.00061 -3.14110 -0.00002 3.14155 -3.14156 0.00001 -0.00007 3.14154 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001019 0.000146 0.005038 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.954430e-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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 14 7 3 7 11 4 5 6 8 10 14 9 13 9 12 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.2749 1.4202 1.4431 1.4843 1.4514 1.4496 1.4608 1.4228 1.4143 1.5299 1.3747 1.5162 1.452 1.3961 1.0934 1.0934 1.4126 1.0962 1.1 1.1 1.1008 1.0943 1.1021 1.1062 1.1062 1.1026 1.1027 1.1027 -DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 3 3 7 2 2 4 3 3 6 3 3 10 4 4 9 1 1 2 4 4 12 6 6 7 5 5 12 2 2 2 18 18 19 8 8 10 6 6 6 22 22 23 5 5 5 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 11 4 5 5 6 8 8 10 14 14 9 13 13 2 9 9 12 15 15 7 16 16 12 17 17 18 19 20 19 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 122.9506 123.9142 113.1352 117.7022 124.0558 118.2421 120.4657 120.4299 119.1044 118.2212 127.3123 114.4665 119.1742 120.754 120.0718 120.7138 122.704 116.5822 121.1702 118.9459 119.8839 123.1251 121.8978 114.9771 123.4937 117.7364 118.77 111.3769 111.3772 105.9515 110.1718 108.9101 108.9126 118.443 121.1731 120.3839 110.4672 111.5578 111.5569 107.9136 107.9134 107.2601 108.7285 113.126 113.1311 106.8713 106.8692 107.7535 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 5 5 2 2 4 4 3 3 8 8 3 3 6 6 3 3 14 14 3 3 3 10 10 10 4 4 13 13 4 4 4 9 9 9 1 1 2 2 4 4 15 15 5 5 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 4 5 4 5 1 9 1 9 18 19 20 18 19 20 6 8 6 8 10 14 10 14 9 13 9 13 12 15 12 15 12 17 12 17 25 26 27 25 26 27 7 16 7 16 22 23 24 22 23 24 6 16 6 16 10 21 10 21 8 21 8 -0.009 -180.0211 179.9993 -0.0128 -180.0154 0.0232 -0.0229 180.0158 61.6933 -61.7349 -180.0224 -118.2991 118.2727 -0.0149 -0.0081 -180.009 180.0033 0.0023 180.0128 0.0062 0.0007 -180.0059 0.0098 180.0072 180.0107 0.0082 -0.0034 -180.0007 -180.0043 -0.0017 -0.0029 -180.0013 180.0029 0.0045 180.0021 -61.4418 61.4454 -0.0043 118.5517 -118.561 0.0056 180.0027 180.0082 0.0052 179.9916 59.9614 -59.9789 -0.011 -120.0412 120.0185 180.0179 0.0207 -0.0215 -180.0188 0.0013 180.0021 -180.0014 -0.0006 0.0019 180.0012 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284878 0.000000 3.584598 1.410234 0.000000 4.077953 2.429740 1.428020 0.000000 4.803639 2.518839 1.441214 2.461350 0.000000 3.591621 2.824920 2.505528 1.457563 3.807151 0.000000 1.221047 1.444306 2.506841 2.859056 3.847357 2.457887 0.000000 5.495857 3.732501 2.463926 1.417904 2.815971 2.484516 4.276759 0.000000 2.377395 2.460389 2.858585 2.435136 4.298037 1.355262 1.448408 3.717716 0.000000 6.012835 3.760260 2.443492 2.797990 1.387797 4.255295 4.948977 2.401719 5.083645 0.000000 2.639903 1.485082 2.542258 3.821386 3.023069 4.305997 2.461841 5.004554 3.785107 4.408996 0.000000 6.320038 4.253917 2.845342 2.435428 2.446645 3.755779 5.141222 1.376940 4.869212 1.408527 5.249840 0.000000 4.845830 4.319027 3.868092 2.557676 5.018293 1.494155 3.824070 2.906674 2.468740 5.152651 5.799900 4.282449 0.000000 5.212253 3.084757 2.602804 3.873353 1.496872 5.105867 4.529062 4.308001 5.334894 2.444706 2.820466 3.772053 6.418626 0.000000 6.105730 4.599862 3.448539 2.171915 3.906588 2.690404 4.893307 1.090628 4.039984 3.391716 5.957901 2.135208 2.501108 5.397944 0.000000 2.614683 3.421701 3.947349 3.450154 5.387695 2.152898 2.145500 4.632700 1.090854 6.157818 4.606174 5.861139 2.722299 6.390784 4.779568 0.000000 6.942071 4.660478 3.437105 3.889978 2.149629 5.347081 5.935208 3.379854 6.157725 1.092184 5.075343 2.152149 6.208097 2.611678 4.277228 7.237099 0.000000 3.384650 2.145063 2.883625 4.208169 3.041998 4.839860 3.195043 5.260162 4.436192 4.376566 1.101899 5.340307 6.310596 2.571259 6.251965 5.280146 4.915188 0.000000 3.385031 2.145062 2.883551 4.208190 3.041793 4.839922 3.195157 5.260226 4.436312 4.376480 1.101901 5.340336 6.310643 2.570741 6.252081 5.280299 4.915065 1.811039 0.000000 2.105246 2.136310 3.446991 4.563900 4.112311 4.741404 2.471590 5.858264 3.917744 5.491523 1.113799 6.249675 6.200506 3.905735 6.735274 4.520756 6.186040 1.781477 1.781486 0.000000 7.391049 5.341321 3.932589 3.427431 3.420792 4.634806 6.201980 2.151342 5.833707 2.164278 6.312660 1.087403 4.906059 4.608643 2.474941 6.778775 2.463820 6.359215 6.359280 7.326915 0.000000 4.868993 4.852901 4.671988 3.490862 5.933483 2.167580 4.045108 3.997383 2.596847 6.189764 6.287737 5.374292 1.100149 7.269103 3.582141 2.380618 7.259315 6.856113 6.856088 6.511579 6.004757 0.000000 5.517657 4.829208 4.222588 2.875446 5.224717 2.156135 4.473084 2.890590 3.201461 5.184004 6.294623 4.188729 1.100291 6.657856 2.302507 3.485928 6.187735 6.878224 6.640067 6.764274 4.677580 1.764461 0.000000 5.517273 4.829248 4.222821 2.875697 5.225089 2.156116 4.472923 2.890953 3.201204 5.184438 6.294638 4.189149 1.100292 6.658259 2.302806 3.485492 6.188204 6.640029 6.878345 6.764213 4.677998 1.764464 1.778293 0.000000 6.311691 4.161341 3.509762 4.624861 2.165714 5.962720 5.603425 4.770659 6.328324 2.526142 3.893556 3.934526 7.179256 1.099899 5.831324 7.401137 2.208777 3.550588 3.549968 4.957388 4.562582 8.098349 7.336455 7.337003 0.000000 5.038048 3.118107 2.949451 4.271417 2.161047 5.373678 4.500265 4.852648 5.440599 3.183651 2.584666 4.436199 6.737482 1.100126 5.926514 6.448470 3.371648 1.926834 2.635867 3.572079 5.294468 7.518430 7.136864 6.910900 1.758532 0.000000 5.037762 3.117749 2.949212 4.271195 2.161059 5.373327 4.499845 4.852624 5.440192 3.183903 2.584418 4.436377 6.737119 1.100130 5.926489 6.448035 3.372073 2.636258 1.926123 3.571724 5.294749 7.517930 6.910273 7.136912 1.758526 1.787651 0.000000 0.9009492 0.7553909 0.4141578 -9.92281 -9.92138 -9.92031 -9.90696 -9.90663 -9.90274 -9.90218 -9.89934 -9.89645 -0.96666 -0.87252 -0.78965 -0.76268 -0.70785 -0.68481 -0.67293 -0.63516 -0.61285 -0.58192 -0.55722 -0.52138 -0.49627 -0.46798 -0.44918 -0.42552 -0.42123 -0.40752 -0.39034 -0.38805 -0.38207 -0.37871 -0.37074 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22.65580 22.70271 22.71027 22.76892 22.80495 31.52831 41.58881 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 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 -18.72337 -14.04625 -9.99045 -9.96221 -9.93089 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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 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 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 1.13241 0.85927 0.96675 0.83991 1.16454 1.21147 1.04501 0.30743 0.34055 0.38465 1.15924 0.83096 0.82355 0.74492 0.96984 0.95509 1.14054 0.08478 0.10424 0.43183 1.17434 0.81378 0.75645 0.39123 0.87034 0.90456 0.80438 0.01310 -0.01319 0.19503 1.17425 0.81380 0.74695 0.46568 0.92070 0.90583 0.81490 -0.09289 -0.21006 0.22510 1.17432 0.81395 0.75352 0.34131 0.90425 0.91318 0.79225 -0.23117 -0.09570 0.22392 1.17440 0.81384 0.76321 0.34023 0.93156 0.92245 0.73166 -0.17370 -0.12612 0.20818 1.17445 0.81394 0.79200 0.21056 0.82961 0.93175 0.76822 0.08167 0.08371 0.16440 1.17433 0.81396 0.75080 0.56147 0.92988 0.94412 0.76380 0.03376 0.16942 0.25386 1.17430 0.81396 0.74828 0.56923 0.95765 0.89922 0.79585 0.16637 0.13015 0.25000 1.17438 0.81399 0.75434 0.55272 0.93502 0.92708 0.76128 0.15029 0.13559 0.24555 1.17421 0.81432 0.72985 0.71584 0.99944 0.75068 0.94482 0.22755 0.08899 0.19684 1.17434 0.81408 0.75038 0.52384 0.94196 0.92597 0.77083 0.09608 0.04164 0.24451 1.17415 0.81426 0.72279 0.73722 0.94117 0.88160 0.92888 0.27272 0.14933 0.21361 1.17416 0.81422 0.72315 0.74045 0.93593 0.88555 0.92494 0.26246 0.14987 0.21633 0.52022 0.23136 0.51280 0.23074 0.51890 0.24478 0.51453 0.25903 0.51454 0.25905 0.49592 0.20975 0.51964 0.24739 0.51180 0.24601 0.50935 0.25323 0.50935 0.25322 0.51479 0.24032 0.51359 0.25966 0.51360 0.25969 3.6194 -1.2525 0.0001 3.8300 -89.4306 -70.7652 -85.5295 9.6976 -0.0023 0.0005 -7.5222 11.1432 -3.6211 9.6976 -0.0023 0.0005 53.6088 -11.4127 -0.0239 6.2831 -33.2021 -0.0124 -7.9984 3.2586 -0.0082 0.0053 -1857.5279 -1545.5056 -109.4475 80.7888 0.0828 -17.5223 -0.0058 0.1368 -0.0118 -577.2386 -347.4634 -288.6558 -0.0005 0.0300 -5.4056 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:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363693 0.000000 3.667704 1.420230 0.000000 4.155611 2.457681 1.451416 0.000000 4.898025 2.534575 1.449570 2.489781 0.000000 3.648252 2.852315 2.527971 1.460819 3.836009 0.000000 1.274865 1.443079 2.515759 2.880824 3.862509 2.485821 0.000000 5.578197 3.767347 2.494518 1.422754 2.858392 2.485977 4.303350 0.000000 2.394509 2.462892 2.867272 2.445708 4.315304 1.374664 1.451951 3.733523 0.000000 6.114407 3.789437 2.457743 2.805364 1.414321 4.265826 4.971445 2.413072 5.097707 0.000000 2.690859 1.484278 2.563683 3.857321 3.060297 4.330794 2.443091 5.054926 3.775507 4.470546 0.000000 6.426720 4.299090 2.881020 2.455480 2.490110 3.776430 5.180429 1.396078 4.900118 1.412572 5.317562 0.000000 4.899688 4.368553 3.918706 2.588098 5.077414 1.516247 3.868326 2.928800 2.505506 5.187576 5.846063 4.323369 0.000000 5.383825 3.172512 2.670279 3.951411 1.529898 5.193738 4.615569 4.378427 5.417987 2.476528 2.936867 3.821280 6.528790 0.000000 6.170397 4.630274 3.478077 2.173858 3.951792 2.681606 4.914059 1.093428 4.049922 3.409950 6.001289 2.160039 2.504738 5.471130 0.000000 2.603746 3.428814 3.959020 3.457829 5.407803 2.161895 2.155113 4.642751 1.093432 6.172147 4.597456 5.888967 2.739235 6.479336 4.780198 0.000000 7.038995 4.680196 3.444290 3.901553 2.155235 5.361951 5.951745 3.402317 6.171560 1.096192 5.126804 2.165067 6.251125 2.592738 4.311246 7.252159 0.000000 3.432506 2.145559 2.909171 4.251991 3.084528 4.871523 3.180028 5.322061 4.432383 4.450063 1.100030 5.419354 6.366129 2.683005 6.308628 5.276212 4.978014 0.000000 3.431976 2.145547 2.909432 4.252138 3.085221 4.871397 3.179842 5.322386 4.432095 4.450806 1.100009 5.419925 6.365962 2.684032 6.308877 5.275780 4.978894 1.804055 0.000000 2.061663 2.076728 3.414157 4.528076 4.118835 4.682319 2.369063 5.840123 3.819727 5.516712 1.100766 6.264869 6.155723 4.023088 6.701931 4.422919 6.214660 1.790698 1.790709 0.000000 7.502566 5.393342 3.975118 3.452825 3.471650 4.659315 6.247613 2.174383 5.870895 2.180910 6.389128 1.094254 4.947040 4.655450 2.507313 6.811628 2.493685 6.448584 6.449205 7.351651 0.000000 4.860083 4.862066 4.691607 3.499945 5.966454 2.163845 4.047125 4.014893 2.595199 6.210817 6.286615 5.410970 1.102086 7.354672 3.595209 2.360458 7.288979 6.864801 6.864468 6.413662 6.049050 0.000000 5.582172 4.885902 4.279467 2.910106 5.290455 2.180662 4.523744 2.915572 3.243339 5.222211 6.351053 4.230569 1.106204 6.769223 2.308984 3.510192 6.235550 6.943453 6.707943 6.731907 4.717873 1.785566 0.000000 5.582065 4.885937 4.279599 2.910211 5.290597 2.180654 4.523567 2.915686 3.243202 5.222335 6.351116 4.230682 1.106207 6.769343 2.309051 3.510015 6.235671 6.708178 6.943504 6.731795 4.717965 1.785567 1.781444 0.000000 6.478188 4.228884 3.529812 4.634635 2.154001 5.987699 5.667316 4.757771 6.368193 2.481630 4.030763 3.892611 7.216667 1.102649 5.819364 7.448041 2.112535 3.701021 3.702073 5.108504 4.514109 8.120096 7.369798 7.369920 0.000000 5.253904 3.248246 3.052008 4.388746 2.209454 5.507753 4.633510 4.954945 5.571403 3.229482 2.737185 4.507956 6.892601 1.102696 6.032639 6.586838 3.358056 2.089276 2.753876 3.738033 5.359646 7.649073 7.288713 7.067770 1.771307 0.000000 5.254141 3.248423 3.052097 4.388884 2.209502 5.507919 4.633840 4.955082 5.571628 3.229576 2.737281 4.508079 6.892743 1.102677 6.032790 6.587053 3.358120 2.752849 2.090331 3.738396 5.359770 7.649198 7.067810 7.288955 1.771268 1.781392 0.000000 0.8851304 0.7339636 0.4043516 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= 163 163 163 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5779 LenP2D= 19969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.58D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.969208329066 -593.876477928915 0.092730400151 -594.161520843214 -0.285042914299 -594.218883766482 -0.057362923268 -594.265143282615 -0.046259516133 -594.272785134597 -0.007641851982 -594.273369174232 -0.000584039635 -594.273449153264 -0.000079979033 -594.273456396349 -0.000007243084 -594.273566018839 -0.000109622490 -594.273565990261 0.000000028578 -594.273566363185 -0.000000372925 -594.273566476533 -0.000000113348 -594.273566493023 -0.000000016490 -594.273566493979 -0.000000000956 -594.273566494053 -0.000000000074 -594.273566494061 -0.000000000008 -594.273566494067 -0.000000000006 -594.273566494 18 5.918681496640e+02 -3.115758506694e+03 1.063087837411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42396754e+00 -4.92778042e-01 4.41264119e-05 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 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 -0.064434480 0.037925462 0.000009869 0.004668708 0.002506086 0.000019031 0.000809775 0.004758814 0.000000477 -0.002970080 -0.008360078 -0.000002960 -0.008688498 0.005088416 0.000002754 0.010267532 -0.005431658 0.000002127 0.051033095 -0.024460709 -0.000045698 -0.009699595 -0.008917271 0.000004859 -0.012774152 0.010652699 0.000022564 0.010073239 -0.011545051 -0.000002752 -0.009943121 0.008091359 0.000008557 0.013894758 0.000579856 -0.000005828 -0.003284030 -0.011570535 -0.000001741 0.005847801 0.015948731 0.000007259 -0.001109284 -0.001710800 0.000001301 -0.001141027 -0.001734645 0.000000871 0.001199304 0.003046137 0.000001066 -0.001151756 -0.000673972 0.002109210 -0.001163946 -0.000674795 -0.002116594 0.005553914 -0.010164797 -0.000003934 0.003560758 -0.003594192 -0.000000991 -0.002485681 0.002650582 -0.000000509 0.003084977 -0.002217405 0.002265437 0.003084124 -0.002221224 -0.002269189 0.002849466 -0.004186599 -0.000001921 0.001454004 0.003110661 0.000625987 0.001464198 0.003104928 -0.000629252 0.064434480 0.011615799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.283317645296 -594.283330562515 -0.000012917219 -594.283319729510 0.000010833005 -594.283342932822 -0.000023203312 -594.283343613311 -0.000000680489 -594.283343655602 -0.000000042291 -594.283343660541 -0.000000004939 -594.283343660928 -0.000000000387 -594.283343660997 -0.000000000070 -594.283343661006 -0.000000000009 -594.283343661 10 5.912718024068e+02 -3.096677437502e+03 1.053872846783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 -18.724230 -14.053575 -9.993421 -9.969542 -9.935686 -9.931147 -9.926907 -9.920893 -9.913094 -9.912589 -9.909185 -9.907000 -9.904110 -9.903149 -0.940574 -0.868617 -0.787370 -0.757784 -0.704809 -0.684216 -0.671722 -0.634731 -0.614846 -0.581042 -0.559485 -0.520318 -0.495522 -0.468118 -0.448257 -0.421807 -0.421501 -0.406605 -0.387275 -0.386634 -0.381165 -0.377252 -0.369251 -0.357639 -0.349695 -0.344757 -0.339808 -0.329328 -0.323934 -0.307748 -0.306142 -0.269798 -0.263005 -0.213591 -0.199648 -0.189386 -0.081381 -0.044629 -0.023182 0.044969 0.066352 0.078093 0.086462 0.095759 0.105848 0.112700 0.118591 0.124376 0.130725 0.142051 0.152303 0.155147 0.160217 0.161828 0.170397 0.177131 0.193775 0.205298 0.212917 0.214693 0.215330 0.233121 0.239723 0.244159 0.249892 0.264030 0.279763 0.285566 0.291411 0.291595 0.307193 0.315495 0.317983 0.326237 0.342205 0.359338 0.361258 0.361298 0.365252 0.368604 0.370525 0.394385 0.395819 0.408712 0.416461 0.433512 0.442601 0.443502 0.455038 0.459196 0.479947 0.486458 0.512734 0.518204 0.526205 0.531439 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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 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 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 1.13251 0.85919 0.97045 0.86631 1.11457 1.21566 1.04736 0.31051 0.37044 0.40201 1.15925 0.83098 0.82313 0.74548 0.96337 0.96032 1.13534 0.08777 0.10384 0.42876 1.17438 0.81381 0.75495 0.42207 0.86087 0.89427 0.80346 0.00302 -0.01192 0.19898 1.17429 0.81382 0.74657 0.48425 0.91955 0.89621 0.80846 -0.09820 -0.21284 0.22676 1.17438 0.81399 0.75091 0.38870 0.89264 0.89938 0.78644 -0.21740 -0.08615 0.22402 1.17444 0.81386 0.76140 0.37178 0.92418 0.91280 0.72820 -0.16475 -0.11870 0.21251 1.17452 0.81398 0.78988 0.23735 0.81936 0.91806 0.75935 0.06970 0.09170 0.17693 1.17436 0.81398 0.75073 0.57653 0.92313 0.94073 0.75893 0.03262 0.16611 0.25591 1.17434 0.81397 0.74962 0.57371 0.95334 0.89590 0.78609 0.16239 0.11350 0.25083 1.17442 0.81401 0.75560 0.55520 0.92677 0.92185 0.75583 0.14031 0.11869 0.25187 1.17421 0.81431 0.73201 0.71375 1.00958 0.74421 0.94784 0.21207 0.08121 0.20055 1.17436 0.81411 0.75038 0.53362 0.93484 0.92139 0.76693 0.09823 0.04593 0.24577 1.17418 0.81428 0.72221 0.74193 0.93898 0.87089 0.92558 0.26697 0.15015 0.21325 1.17420 0.81426 0.72323 0.74140 0.92796 0.87469 0.92571 0.24348 0.15614 0.22495 0.51870 0.23410 0.51130 0.23439 0.51743 0.25593 0.51421 0.25897 0.51421 0.25894 0.49931 0.20736 0.51589 0.25281 0.51082 0.24973 0.50701 0.25685 0.50701 0.25685 0.51372 0.24942 0.51162 0.25868 0.51163 0.25865 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 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 -0.289002 -0.238232 0.086106 0.241123 0.373090 0.384278 0.149172 -0.393022 -0.473699 -0.414527 -0.629728 -0.285572 -0.818423 -0.806021 0.247199 0.254306 0.226648 0.226820 0.226847 0.293337 0.231294 0.239455 0.236133 0.236137 0.236862 0.229695 0.229724 0.00000 1.60074082e+00 -5.47635477e-01 -2.69411722e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0687 -1.3920 -0.0007 4.3002 -90.5589 -70.4134 -86.0317 10.1641 0.0003 -0.0006 -8.2243 11.9213 -3.6970 10.1641 0.0003 -0.0006 62.9887 -12.6861 -0.0263 8.5389 -35.4279 -0.0243 -7.4044 3.1098 -0.0092 0.0084 -1931.3760 -1570.4375 -110.4850 88.6899 0.1141 -15.5792 -0.0070 0.1395 -0.0103 -591.0927 -358.2611 -293.4703 -0.0218 0.0415 -5.2182 0 -594.2833437 9.812E-9 2.752E-4 -6.1145335,8.8631962,-2.7486627,7.5567552,0.0002564,-0.0004804 C01 [X(C12H13N1O1)] 1.6007408 -0.5476355 -0.0002694 @ -0.000502111 0.000293241 -0.000033257 -0.001205967 -0.000313837 -0.000021363 0.000607715 -0.000011697 -0.000022647 0.000193266 0.000077202 0.000002530 -0.000302880 -0.000026298 -0.000000167 -0.000399541 -0.000153978 -0.000003392 0.001530099 0.000572053 0.000088313 -0.000014400 -0.000113991 0.000000396 -0.000216062 -0.000461503 -0.000023684 0.000283583 -0.000011615 0.000007835 0.000340493 0.000239143 -0.000022138 0.000096054 -0.000036585 0.000000318 -0.000012780 0.000105098 0.000005091 -0.000314634 0.000038205 -0.000009704 0.000107359 0.000060442 0.000000260 0.000049421 0.000089204 -0.000002295 -0.000042917 -0.000076477 -0.000000730 -0.000150758 -0.000154647 -0.000011068 -0.000138135 -0.000147756 0.000029447 -0.000140010 0.000087950 0.000007545 -0.000000832 -0.000062438 -0.000000235 0.000037398 -0.000071797 -0.000000784 -0.000031903 -0.000037256 0.000020472 -0.000032421 -0.000035634 -0.000019937 0.000077348 0.000196294 -0.000001326 0.000099699 -0.000022975 -0.000016082 0.000082918 -0.000020347 0.000026602 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000285612 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10675.inp" -scrdir="/scratch/" chk=000285612-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285612 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 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 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 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 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| 0.001474 0.000270 0.004096 0.001355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.165640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.2494555315 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363692 0.000000 3.667703 1.420229 0.000000 4.155610 2.457681 1.451416 0.000000 4.898025 2.534575 1.449570 2.489781 0.000000 3.648252 2.852316 2.527971 1.460820 3.836009 0.000000 1.274864 1.443079 2.515759 2.880825 3.862508 2.485821 0.000000 5.578196 3.767347 2.494518 1.422754 2.858392 2.485978 4.303350 0.000000 2.394508 2.462892 2.867271 2.445708 4.315304 1.374664 1.451951 3.733523 0.000000 6.114407 3.789436 2.457744 2.805364 1.414321 4.265827 4.971445 2.413072 5.097707 0.000000 2.690858 1.484277 2.563683 3.857321 3.060297 4.330795 2.443091 5.054927 3.775507 4.470547 0.000000 6.426719 4.299090 2.881020 2.455480 2.490110 3.776430 5.180429 1.396078 4.900117 1.412573 5.317563 0.000000 4.899687 4.368553 3.918705 2.588099 5.077413 1.516246 3.868325 2.928801 2.505505 5.187577 5.846063 4.323369 0.000000 5.383825 3.172512 2.670279 3.951411 1.529898 5.193739 4.615570 4.378427 5.417988 2.476528 2.936868 3.821281 6.528790 0.000000 6.170397 4.630275 3.478078 2.173858 3.951792 2.681607 4.914059 1.093428 4.049922 3.409951 6.001290 2.160038 2.504738 5.471130 0.000000 2.603746 3.428815 3.959020 3.457829 5.407803 2.161895 2.155113 4.642751 1.093433 6.172147 4.597456 5.888966 2.739234 6.479336 4.780199 0.000000 7.038995 4.680196 3.444290 3.901552 2.155235 5.361952 5.951745 3.402317 6.171560 1.096192 5.126804 2.165068 6.251125 2.592738 4.311247 7.252159 0.000000 3.432506 2.145558 2.909171 4.251991 3.084528 4.871523 3.180028 5.322061 4.432382 4.450063 1.100030 5.419354 6.366128 2.683005 6.308628 5.276212 4.978013 0.000000 3.431976 2.145548 2.909432 4.252138 3.085221 4.871397 3.179842 5.322386 4.432095 4.450806 1.100009 5.419925 6.365962 2.684032 6.308878 5.275780 4.978894 1.804056 0.000000 2.061663 2.076729 3.414157 4.528076 4.118836 4.682320 2.369064 5.840124 3.819727 5.516713 1.100766 6.264869 6.155723 4.023088 6.701932 4.422919 6.214660 1.790699 1.790710 0.000000 7.502565 5.393342 3.975118 3.452824 3.471650 4.659315 6.247613 2.174383 5.870894 2.180910 6.389128 1.094254 4.947040 4.655450 2.507313 6.811628 2.493685 6.448583 6.449204 7.351651 0.000000 4.860082 4.862066 4.691607 3.499945 5.966453 2.163844 4.047125 4.014893 2.595198 6.210817 6.286615 5.410969 1.102086 7.354672 3.595210 2.360457 7.288979 6.864800 6.864468 6.413662 6.049050 0.000000 5.582172 4.885902 4.279467 2.910106 5.290454 2.180662 4.523744 2.915572 3.243338 5.222211 6.351053 4.230569 1.106204 6.769224 2.308984 3.510192 6.235551 6.943453 6.707943 6.731907 4.717873 1.785566 0.000000 5.582065 4.885938 4.279598 2.910211 5.290596 2.180654 4.523567 2.915686 3.243202 5.222335 6.351116 4.230681 1.106208 6.769343 2.309051 3.510016 6.235671 6.708178 6.943505 6.731795 4.717965 1.785568 1.781444 0.000000 6.478187 4.228884 3.529813 4.634635 2.154002 5.987699 5.667316 4.757771 6.368193 2.481629 4.030763 3.892611 7.216667 1.102649 5.819365 7.448041 2.112535 3.701021 3.702073 5.108504 4.514108 8.120096 7.369798 7.369920 0.000000 5.253904 3.248245 3.052008 4.388745 2.209454 5.507753 4.633510 4.954945 5.571403 3.229481 2.737186 4.507956 6.892601 1.102695 6.032639 6.586838 3.358055 2.089276 2.753876 3.738034 5.359646 7.649073 7.288713 7.067770 1.771306 0.000000 5.254141 3.248423 3.052098 4.388884 2.209503 5.507920 4.633841 4.955082 5.571628 3.229576 2.737281 4.508079 6.892743 1.102677 6.032791 6.587054 3.358119 2.752849 2.090331 3.738396 5.359770 7.649198 7.067810 7.288956 1.771268 1.781391 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,11,12,10,8,9,5,6,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s4;s6s7;s5;s2;s8s10;s6;s5;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8851303 0.7339636 0.4043516 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= 6105 NPrTT= 31209 LenC2= 5779 LenP2D= 19969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.58D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.983866074307 -593.814337383338 0.169528690969 -594.158727890045 -0.344390506707 -594.232153409336 -0.073425519291 -594.271968153522 -0.039814744187 -594.282605177322 -0.010637023800 -594.283433775282 -0.000828597960 -594.283528073920 -0.000094298638 -594.283540462607 -0.000012388687 -594.283378042176 0.000162420431 -594.283377907561 0.000000134615 -594.283378401374 -0.000000493813 -594.283378495498 -0.000000094125 -594.283378533930 -0.000000038432 -594.283378538296 -0.000000004366 -594.283378538467 -0.000000000171 -594.283378538515 -0.000000000048 -594.283378538512 0.000000000003 -594.283378539 18 5.912714544022e+02 -3.096676791936e+03 1.053872503464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407241. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 6.02D+02 1.56D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.37D+02 2.24D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 5.95D-01 8.02D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 2.72D-04 1.81D-03. 56 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 4.17D-08 2.46D-05. 9 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 4.01D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.67D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.177 -11.509 170.110 0.018 -0.009 68.364 426.267 -73.491 345.427 0.048 -0.029 109.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262S 2018-03-28T19:30:16.000+02:00 -18.72423 -14.05357 -9.99343 -9.96955 -9.93570 -9.93114 -9.92692 -9.92090 -9.91310 -9.91260 -9.90919 -9.90702 -9.90412 -9.90315 -0.94058 -0.86862 -0.78738 -0.75779 -0.70481 -0.68422 -0.67173 -0.63473 -0.61485 -0.58104 -0.55949 -0.52032 -0.49553 -0.46812 -0.44826 -0.42181 -0.42150 -0.40661 -0.38728 -0.38664 -0.38117 -0.37725 -0.36926 -0.35764 -0.34971 -0.34476 -0.33981 -0.32933 -0.32394 -0.30775 -0.30614 -0.26980 -0.26301 -0.21359 -0.19965 -0.18939 -0.08138 -0.04462 -0.02319 0.04497 0.06635 0.07805 0.08646 0.09573 0.10585 0.11269 0.11858 0.12438 0.13071 0.14204 0.15230 0.15514 0.16021 0.16182 0.17040 0.17713 0.19376 0.20528 0.21291 0.21465 0.21532 0.23309 0.23973 0.24413 0.24986 0.26399 0.27954 0.28546 0.29141 0.29150 0.30717 0.31529 0.31794 0.32622 0.34222 0.35934 0.36125 0.36129 0.36524 0.36859 0.37053 0.39431 0.39575 0.40870 0.41643 0.43351 0.44256 0.44347 0.45518 0.45919 0.47995 0.48646 0.51277 0.51817 0.52619 0.53143 0.56342 0.58179 0.60113 0.62649 0.63037 0.63746 0.69501 0.70592 0.72323 0.77282 0.79551 0.80060 0.85186 0.85978 0.87653 0.90205 0.91932 0.93473 0.96863 0.97936 1.00816 1.01725 1.02741 1.03708 1.06933 1.07179 1.08321 1.09256 1.13559 1.15352 1.17306 1.19437 1.19545 1.20059 1.22500 1.24598 1.33829 1.36039 1.38008 1.45256 1.53416 1.72529 22.28093 22.48206 22.52975 22.56140 22.58352 22.61511 22.62393 22.64445 22.68416 22.69887 22.75365 22.78489 31.51879 41.58557 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 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 -0.289045 -0.237963 0.085650 0.241252 0.373295 0.384188 0.149186 -0.392975 -0.473597 -0.414562 -0.629870 -0.285579 -0.818428 -0.806122 0.247175 0.254305 0.226643 0.226841 0.226869 0.293387 0.231301 0.239450 0.236157 0.236161 0.236864 0.229693 0.229722 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 -0.289045 -0.237963 0.085650 0.241252 0.373295 0.384188 0.149186 -0.145800 -0.219292 -0.187919 0.117228 -0.054277 -0.106660 -0.109843 0.00000 -1.49109095e+00 7.99077415e-01 -2.69860207e-04 1.91177202e+02 -1.15092157e+01 1.70110103e+02 1.81733656e-02 -8.90280594e-03 6.83639635e+01 -58.4176 -5.8355 -3.3675 0.0004 0.0006 0.0007 10.2123 67.0738 72.6698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.3793 66.9900 72.5768 160.4766 182.5159 234.2159 247.0094 286.1083 324.7964 328.8004 332.2887 355.6971 410.4930 446.8568 456.5242 473.3145 515.7356 553.1270 561.1916 601.5810 608.1825 692.9833 698.0632 754.8480 763.4291 795.8847 857.9986 882.5727 909.2594 913.6108 972.5576 1000.6242 1022.6471 1036.5911 1047.2503 1049.4583 1112.3344 1113.7979 1134.6883 1181.4454 1182.6297 1212.5002 1252.0595 1288.0162 1300.5704 1353.1420 1383.9458 1395.2988 1400.4079 1413.9011 1436.9663 1463.8391 1470.7254 1472.6737 1475.7763 1478.2726 1506.2839 1522.4196 1569.4618 1576.6806 1608.5196 1660.9012 2980.2450 2998.4878 3018.6584 3057.6830 3087.5226 3088.6493 3097.6975 3113.9353 3125.7732 3128.5601 3150.3017 3169.9315 3172.9730 2.8703 2.1642 1.3882 3.9700 2.6328 1.3336 2.4462 3.4531 4.4841 3.3231 3.6862 1.0347 6.7784 4.6561 3.4135 4.6744 5.0172 3.5074 5.1101 3.6570 3.6803 4.0903 5.7391 1.9770 4.7235 2.0733 4.5691 1.4041 1.3638 2.9883 1.3428 1.6127 1.4445 1.5230 1.5630 4.0431 1.3102 2.8197 2.2675 1.9345 1.4805 2.6796 1.8626 1.8622 3.2227 5.3271 2.1770 1.4598 1.2660 1.6179 1.7877 1.1819 2.4003 1.0460 1.0497 1.1444 1.0967 1.0496 6.1199 7.0825 5.7547 7.5964 1.0379 1.0362 1.0338 1.0972 1.0990 1.0984 1.0983 1.0993 1.0882 1.1022 1.0898 1.0929 1.0985 0.0058 0.0057 0.0043 0.0602 0.0517 0.0431 0.0879 0.1665 0.2787 0.2117 0.2398 0.0771 0.6730 0.5478 0.4192 0.6170 0.7863 0.6322 0.9482 0.7798 0.8020 1.1573 1.6477 0.6637 1.6220 0.7738 1.9818 0.6444 0.6643 1.4696 0.7483 0.9514 0.8900 0.9642 1.0100 2.6236 0.9551 2.0610 1.7201 1.5909 1.2200 2.3210 1.7203 1.8202 3.2117 5.7468 2.4566 1.6745 1.4628 1.9056 2.1749 1.4921 3.0590 1.3366 1.3469 1.4734 1.4660 1.4334 8.8817 10.3735 8.7725 12.3466 5.4316 5.4893 5.5503 6.0440 6.1726 6.1739 6.2095 6.2803 6.2644 6.3564 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