Gaussian 09 GINC-KIMIK2131 CBGUSER 000088907 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22396.inp" -scrdir="/scratch/" chk=000088907.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088907 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 14 14 14 4 13 13 7 28 29 11 12 15 8 9 13 7 10 14 8 16 10 17 24 18 19 20 21 22 23 25 26 27 1.4315 1.3682 1.2382 1.4124 1.0118 1.0103 1.5212 1.5211 1.097 1.3949 1.3949 1.4543 1.3948 1.3949 1.4942 1.3948 1.0878 1.3948 1.0864 1.0869 1.0949 1.094 1.0959 1.0941 1.0954 1.0955 1.095 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 28 1 1 1 11 11 12 8 8 9 7 7 10 3 3 6 5 5 7 5 5 10 6 6 9 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 6 6 6 25 25 26 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 13 28 29 29 11 12 15 12 15 15 9 13 13 10 14 14 6 8 8 7 16 16 10 17 17 9 24 24 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 25 26 27 26 27 27 116.88 119.6384 121.0262 119.3354 109.2144 109.233 108.6547 111.8763 109.7773 108.0245 120.0003 120.028 119.9718 119.9998 121.1388 118.8614 120.7634 119.2332 120.0034 119.9971 120.4148 119.588 119.9986 122.554 117.4474 120.0009 120.9385 119.0606 110.8812 112.3649 110.8789 107.2959 108.402 106.8166 111.4357 110.3386 110.8594 108.6538 108.7559 106.649 123.9744 111.5845 124.4411 110.5448 110.5457 111.7955 109.4794 107.1763 107.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 28 28 29 29 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 9 9 13 13 8 8 13 13 8 8 9 9 10 10 14 14 7 7 14 14 7 7 7 10 10 10 3 3 6 6 5 5 17 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 13 13 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 8 8 10 10 10 10 11 12 15 2 5 6 8 6 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 7 16 10 17 10 17 1 2 1 2 3 8 3 8 9 24 9 24 25 26 27 25 26 27 5 16 5 16 6 24 6 24 58.6646 -178.6857 -61.0616 30.0017 -149.9411 179.9585 -0.0476 0.0542 -179.9519 174.117 -65.8133 53.6439 53.0628 173.1325 -67.4103 -66.8519 53.2178 172.675 178.8201 58.023 -59.8969 -60.1365 179.0665 61.1465 60.8001 -59.9969 -177.9169 0.0006 179.9924 -179.9812 0.0106 -0.0052 -179.9645 179.9766 0.0173 179.9189 -0.0236 -0.0629 179.9946 179.9991 0.0053 0.0433 -179.9506 -0.01 179.9903 179.9469 -0.0528 -60.6956 60.6884 179.9955 119.348 -119.268 0.0392 -179.9945 0.0136 -0.0006 -179.9925 0.0099 -179.9904 179.9713 -0.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 5987 LenP2D= 20072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.77D-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 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00467 0.00725 0.00828 0.00997 0.01527 0.01528 0.01618 0.01912 0.01965 0.02083 0.02137 0.02156 0.02157 0.02157 0.02160 0.02169 0.04086 0.05192 0.05639 0.05661 0.05739 0.05781 0.06371 0.07128 0.07212 0.08027 0.14429 0.15828 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16042 0.16061 0.16104 0.16606 0.17363 0.19372 0.22144 0.23577 0.24508 0.24804 0.25000 0.25020 0.25216 0.27198 0.29881 0.30544 0.31883 0.33610 0.33981 0.34145 0.34180 0.34196 0.34221 0.34233 0.34282 0.34384 0.34521 0.34964 0.35085 0.35229 0.35379 0.39133 0.40938 0.42246 0.43216 0.43662 0.45690 0.45919 0.46136 0.46505 0.46930 0.48971 0.52451 0.88121 RFO step: Lambda=-3.97127760D-08. 1 2 0.00107915 0.00000051 0.00000032 0.00000006 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 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 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 2.84645 2.64389 2.38087 2.64119 1.91912 1.91702 2.90229 2.89202 2.09029 2.67219 2.68028 2.81739 2.71254 2.67186 2.86500 2.68010 2.07185 2.66506 2.06395 2.07258 2.08944 2.08380 2.08740 2.08864 2.08513 2.08705 2.09641 2.09640 2.08342 2.03701 2.10039 2.11715 2.06564 1.90040 1.83733 1.86741 1.99061 1.91678 1.94524 2.09770 2.05002 2.13547 2.06951 2.09569 2.11799 2.09988 2.09865 2.08466 2.10802 2.06537 2.10980 2.07341 2.09127 2.11851 2.13308 2.06697 2.08313 1.91916 1.93104 1.92907 1.88872 1.89182 1.90310 1.91828 1.93411 1.93223 1.89344 1.89187 1.89287 2.14283 1.95858 2.18176 1.95048 1.95049 1.93942 1.87249 1.87340 1.87346 1.44007 -2.70196 -0.63062 0.01571 -3.13144 3.14138 -0.00029 -0.00003 3.14149 3.11184 -1.08595 1.02384 1.06583 -3.13196 -1.02217 -1.13189 0.95350 3.06329 3.11520 1.02256 -1.07849 -1.08592 3.10462 1.00358 1.09677 -0.99587 -3.09692 -0.00021 -3.14132 -3.14156 0.00052 0.00063 3.14138 -3.14123 -0.00048 -3.13731 -0.00142 0.00453 3.14043 -3.14146 0.00021 0.00002 -3.14149 0.00022 -3.14140 -3.14126 0.00030 -1.05223 1.04644 3.13874 2.08925 -2.09526 -0.00296 3.14146 -0.00063 -0.00021 3.14089 -0.00064 3.14099 -3.14137 0.00025 -0.00006 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00011 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00006 -0.00003 0.00001 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00015 0.00003 0.00001 -0.00004 0.00023 -0.00007 -0.00005 -0.00014 0.00001 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00006 -0.00007 0.00012 0.00006 -0.00007 0.00001 -0.00024 0.00003 -0.00001 0.00009 0.00003 0.00010 0.00004 0.00004 -0.00006 -0.00003 -0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00026 -0.00034 -0.00037 -0.00047 -0.00048 0.00004 0.00001 0.00011 0.00008 -0.00004 -0.00005 0.00009 -0.00002 -0.00004 0.00010 0.00004 0.00002 0.00016 0.00056 0.00054 0.00049 0.00072 0.00069 0.00065 0.00065 0.00062 0.00058 0.00001 0.00010 -0.00006 0.00002 0.00004 0.00010 0.00012 0.00018 -0.00074 -0.00074 -0.00082 -0.00082 0.00004 0.00007 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00013 -0.00019 -0.00015 -0.00014 -0.00020 -0.00017 -0.00004 -0.00013 -0.00006 -0.00016 -0.00003 -0.00006 -0.00010 -0.00013 -0.00013 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00004 0.00004 0.00003 0.00003 -0.00003 0.00001 0.00007 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00023 0.00002 0.00002 -0.00004 0.00014 -0.00011 0.00009 -0.00005 -0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00010 0.00008 0.00002 0.00010 -0.00008 -0.00003 0.00000 0.00002 -0.00015 0.00008 0.00004 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00007 0.00001 -0.00006 -0.00005 0.00011 0.00006 0.00002 0.00022 0.00015 0.00008 0.00008 0.00005 0.00006 -0.00009 0.00002 0.00006 -0.00001 0.00010 0.00013 0.00008 0.00019 0.00023 0.00032 0.00021 0.00028 0.00039 0.00027 0.00034 0.00028 0.00017 0.00024 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00003 -0.00024 -0.00032 -0.00028 -0.00036 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00018 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00025 -0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00012 0.00002 0.00002 0.00001 -0.00004 0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00008 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00005 0.00004 -0.00008 0.00036 -0.00017 0.00004 -0.00019 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00008 0.00013 0.00002 -0.00009 0.00007 -0.00033 0.00011 0.00001 0.00019 -0.00005 0.00007 0.00004 0.00006 -0.00021 0.00005 0.00000 0.00006 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00009 -0.00002 -0.00005 -0.00004 -0.00015 -0.00028 -0.00034 -0.00025 -0.00033 0.00011 0.00010 0.00016 0.00014 -0.00012 -0.00003 0.00015 -0.00003 0.00006 0.00024 0.00012 0.00022 0.00039 0.00088 0.00074 0.00077 0.00110 0.00097 0.00100 0.00093 0.00080 0.00082 0.00003 0.00008 -0.00009 -0.00003 0.00002 0.00009 0.00014 0.00021 -0.00098 -0.00106 -0.00110 -0.00118 0.00004 0.00006 0.00005 0.00007 -0.00002 0.00003 -0.00003 0.00002 -0.00031 -0.00033 -0.00031 -0.00030 -0.00032 -0.00030 -0.00005 -0.00011 -0.00007 -0.00012 -0.00002 -0.00006 -0.00009 -0.00014 2.84619 2.64385 2.38085 2.64116 1.91913 1.91701 2.90230 2.89215 2.09031 2.67221 2.68029 2.81735 2.71260 2.67184 2.86501 2.68006 2.07185 2.66507 2.06394 2.07258 2.08942 2.08372 2.08737 2.08862 2.08512 2.08705 2.09641 2.09639 2.08339 2.03693 2.10044 2.11719 2.06556 1.90076 1.83715 1.86745 1.99042 1.91676 1.94524 2.09774 2.04999 2.13546 2.06954 2.09566 2.11798 2.09988 2.09869 2.08461 2.10803 2.06532 2.10984 2.07335 2.09119 2.11864 2.13310 2.06689 2.08320 1.91883 1.93115 1.92908 1.88891 1.89177 1.90317 1.91832 1.93417 1.93202 1.89350 1.89187 1.89292 2.14280 1.95858 2.18180 1.95050 1.95050 1.93951 1.87247 1.87334 1.87342 1.43992 -2.70223 -0.63096 0.01546 -3.13177 3.14149 -0.00019 0.00013 -3.14155 3.11172 -1.08598 1.02398 1.06580 -3.13190 -1.02193 -1.13177 0.95372 3.06368 3.11608 1.02331 -1.07771 -1.08482 3.10559 1.00457 1.09770 -0.99507 -3.09609 -0.00019 -3.14124 3.14154 0.00049 0.00064 3.14146 -3.14109 -0.00027 -3.13829 -0.00248 0.00343 3.13925 -3.14142 0.00026 0.00008 -3.14142 0.00020 -3.14138 -3.14129 0.00031 -1.05254 1.04611 3.13843 2.08895 -2.09558 -0.00326 3.14141 -0.00074 -0.00027 3.14076 -0.00066 3.14092 -3.14146 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.003450 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.896236e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 14 14 14 4 13 13 7 28 29 11 12 15 8 9 13 7 10 14 8 16 10 17 24 18 19 20 21 22 23 25 26 27 1.5063 1.3991 1.2599 1.3977 1.0156 1.0144 1.5358 1.5304 1.1061 1.4141 1.4183 1.4909 1.4354 1.4139 1.5161 1.4182 1.0964 1.4103 1.0922 1.0968 1.1057 1.1027 1.1046 1.1053 1.1034 1.1044 1.1094 1.1094 1.1025 -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 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 4 7 7 28 1 1 1 11 11 12 8 8 9 7 7 10 3 3 6 5 5 7 5 5 10 6 6 9 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 6 6 6 25 25 26 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 13 28 29 29 11 12 15 12 15 15 9 13 13 10 14 14 6 8 8 7 16 16 10 17 17 9 24 24 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 25 26 27 26 27 27 116.712 120.3435 121.3038 118.3527 108.8848 105.271 106.995 114.0534 109.8233 111.4539 120.1894 117.4574 122.3532 118.5742 120.0741 121.3517 120.314 120.244 119.442 120.7805 118.3368 120.8828 118.7975 119.821 121.3815 122.2164 118.4289 119.3548 109.9601 110.6404 110.5276 108.2156 108.3934 109.0394 109.9096 110.8163 110.7084 108.4862 108.3963 108.4533 122.7752 112.2183 125.0057 111.7544 111.7551 111.1206 107.2858 107.3377 107.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 13 4 4 28 28 29 29 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 9 9 13 13 8 8 13 13 8 8 9 9 10 10 14 14 7 7 14 14 7 7 7 10 10 10 3 3 6 6 5 5 17 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 4 4 4 13 13 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 8 8 10 10 10 11 12 15 2 5 6 8 6 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 7 16 10 17 10 17 1 2 1 2 3 8 3 8 9 24 9 24 25 26 27 25 26 27 5 16 5 16 6 24 6 82.5098 -154.8107 -36.1319 0.9 -179.4181 179.9877 -0.0166 -0.0015 -180.0058 178.2953 -62.2204 58.6615 61.0677 -179.448 -58.5661 -64.8526 54.6317 175.5136 178.488 58.5885 -61.7926 -62.2186 177.8819 57.5007 62.8404 -57.0591 -177.4403 -0.0123 -179.9844 180.0021 0.03 0.0359 179.9875 -179.9791 -0.0276 -179.7549 -0.0814 0.2598 179.9333 -179.9925 0.0118 0.0014 -179.9944 0.0127 -179.9891 -179.9811 0.0171 -60.2884 59.9567 179.8368 119.7053 -120.0495 -0.1695 179.9924 -0.0362 -0.0119 179.9595 -0.0366 179.9653 -179.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301856 0.000000 6.020735 5.137382 0.000000 1.431549 2.782744 7.193395 0.000000 2.334676 2.384339 3.700747 3.598976 0.000000 4.914424 5.048893 2.440433 6.222059 2.789671 0.000000 4.748904 4.251483 1.412390 5.985045 2.415909 1.394826 0.000000 3.633480 2.858707 2.421673 4.789643 1.394885 2.415933 1.394806 0.000000 2.655227 3.619639 4.202002 3.980702 1.394924 2.415926 2.789695 2.416049 0.000000 4.049735 4.796293 3.713066 5.359676 2.415940 1.394876 2.415950 2.789733 1.394783 0.000000 2.407602 3.089213 7.162487 1.521151 3.898593 6.355289 6.048895 4.898404 4.358872 5.620874 0.000000 2.407803 4.245905 8.377892 1.521059 4.691361 7.073714 7.078491 6.007626 4.684135 5.996243 2.520268 0.000000 1.368161 1.238247 4.889354 2.385843 1.454284 4.243955 3.746828 2.467979 2.467314 3.746386 2.869776 3.683015 0.000000 6.363208 6.523668 2.890651 7.669659 4.283659 1.494180 2.516657 3.793694 3.774733 2.488032 7.760329 8.442406 5.737913 0.000000 2.063355 2.619538 7.520897 1.097018 4.068700 6.820067 6.411021 5.110994 4.686866 6.078293 2.155604 2.133002 2.665892 8.300950 0.000000 4.028464 2.578171 2.637291 4.997672 2.159933 3.398940 2.151065 1.087787 3.404641 3.877500 5.031665 6.360326 2.692545 4.665720 5.118551 0.000000 2.333788 3.965052 5.287674 3.549377 2.181021 3.382517 3.875284 3.417021 1.086365 2.126608 4.085420 3.933308 2.727806 4.614341 4.374788 4.326253 0.000000 3.361799 3.969622 8.202488 2.167962 4.990902 7.432472 7.121841 5.962802 5.424971 6.677986 1.094924 2.728509 3.906968 8.821307 2.547983 6.027499 5.074120 0.000000 2.744333 2.532791 6.588249 2.185668 3.676534 6.143238 5.619873 4.412727 4.435501 5.637726 1.093996 3.481731 2.657004 7.557643 2.483584 4.352858 4.428505 1.762935 0.000000 2.629202 3.647736 6.947074 2.168660 3.786511 5.905487 5.784168 4.815459 3.969365 5.101328 1.095884 2.841353 3.130346 7.224052 3.069613 5.134424 3.648087 1.776908 1.758264 0.000000 3.367545 4.902724 9.292608 2.174153 5.642871 8.081476 8.029075 6.908895 5.717174 7.029904 2.790463 1.094066 4.534460 9.457802 2.489558 7.169282 4.988116 2.548696 3.768410 3.238259 0.000000 2.654089 4.536787 8.605801 2.161386 4.917867 7.245145 7.293257 6.248127 4.846210 6.135053 3.469949 1.095357 3.949250 8.594086 2.468727 6.625500 4.050558 3.748539 4.320629 3.822137 1.778594 0.000000 2.676607 4.763418 8.329620 2.168046 4.705182 6.784326 6.979249 6.063548 4.410847 5.603508 2.790348 1.095503 3.981392 8.062814 3.055441 6.569870 3.530833 3.070761 3.822303 2.671741 1.779850 1.757138 0.000000 4.661946 5.736260 4.601349 5.918181 3.394541 2.164723 3.407185 3.876557 2.144670 1.086928 6.213721 6.317295 4.610408 2.701254 6.722705 4.964340 2.423525 7.220816 6.376526 5.585695 7.351854 6.410420 5.772868 0.000000 6.916762 6.913822 2.880256 8.137749 4.785409 2.140099 2.834970 4.146928 4.409426 3.206723 8.031958 8.981486 6.214697 1.095018 8.787601 4.905317 5.275839 9.060558 7.747581 7.444600 9.948534 9.244638 8.580285 3.451374 0.000000 6.916359 6.913116 2.880758 8.276691 4.784706 2.140187 2.834983 4.146506 4.408698 3.206334 8.484974 9.082270 6.213974 1.095121 8.812018 4.904983 5.275192 9.566377 8.238534 8.043434 10.121165 9.138380 8.782187 3.451121 1.788331 0.000000 6.630610 7.133567 3.972531 7.929458 4.787684 2.156015 3.430023 4.571859 3.975539 2.582351 8.067659 8.523335 6.214378 1.095554 8.647951 5.534736 4.610735 9.105638 8.003306 7.441241 9.549675 8.641458 8.029154 2.327875 1.762909 1.762971 0.000000 6.224842 4.971152 1.011767 7.297795 4.004560 3.348832 2.105203 2.615809 4.777021 4.517615 7.222630 8.591067 4.972606 3.902415 7.499124 2.394344 5.853961 8.221097 6.526015 7.132519 9.448325 8.839077 8.654971 5.476532 3.837199 3.837838 4.983370 0.000000 6.861158 6.121626 1.010309 8.070834 4.526483 2.667419 2.118149 3.342633 4.808117 4.053526 8.028605 9.192146 5.799695 2.549521 8.452168 3.645401 5.873056 9.072670 7.492917 7.730830 10.131098 9.406743 9.068128 4.776011 2.368568 2.370279 3.634466 1.745276 0.000000 1.6274737 0.3388498 0.2977330 -9.94354 -9.90694 -9.90491 -9.89470 -9.89465 -9.89394 -9.88759 -9.88212 -9.87699 -1.01206 -0.92908 -0.84090 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1.06752 1.07641 1.08745 1.10318 1.11617 1.12131 1.15135 1.15774 1.18344 1.21405 1.25594 1.27749 1.28621 1.31154 1.33961 1.42258 1.48414 1.70750 1.80899 22.29798 22.49683 22.50994 22.57992 22.61518 22.64026 22.64110 22.65727 22.71235 22.73939 22.82609 31.50033 41.55531 41.58771 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|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 -18.78547 -18.74155 -14.00369 -10.01067 -9.95061 -9.94354 -9.90694 -9.90491 -9.89470 -9.89465 -9.89394 -9.88759 -9.88212 -9.87699 -1.01206 -0.92908 -0.84090 -0.77486 -0.72812 -0.70828 -0.66645 -0.64305 -0.62466 -0.58443 -0.54978 -0.54044 -0.49732 -0.48273 -0.47215 -0.42375 -0.42163 -0.41150 -0.40958 -0.39358 -0.38958 -0.37814 -0.37588 -0.35504 -0.35221 -0.34466 -0.34099 -0.32601 -0.31746 -0.31054 -0.30632 -0.30495 -0.27634 -0.26867 -0.23845 -0.22028 -0.21355 -0.17428 -0.06957 -0.01839 0.02952 0.05457 0.08695 0.09939 0.10278 0.11224 0.11969 0.12455 0.12825 0.13053 0.14217 0.15062 0.15240 0.16581 0.17487 0.18000 0.18358 0.18646 0.19269 0.20412 0.21180 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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 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 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0.35410 0.45143 1.13247 0.85920 0.97079 0.85251 1.30249 1.07250 1.02094 0.43298 0.22750 0.37813 1.15902 0.83142 0.80834 0.76300 0.96622 0.96326 1.22604 0.21312 0.20507 0.58095 1.17438 0.81415 0.74917 0.49158 0.72680 0.94641 0.89776 0.01604 0.07798 0.06290 1.17427 0.81386 0.75707 0.41564 0.90569 0.93833 0.80907 -0.09029 -0.22139 0.22487 1.17429 0.81396 0.75506 0.33609 0.91306 0.91569 0.79742 -0.07024 -0.19973 0.21258 1.17436 0.81392 0.76401 0.32707 0.88667 0.90331 0.79981 -0.06460 -0.13381 0.18034 1.17425 0.81398 0.74404 0.56035 0.91342 0.95017 0.79602 0.14537 0.23199 0.24041 1.17432 0.81399 0.74977 0.54317 0.94366 0.93005 0.76668 0.11773 0.11043 0.23350 1.17436 0.81399 0.75246 0.53003 0.92679 0.93832 0.76777 0.06037 0.19354 0.25135 1.17419 0.81430 0.72653 0.68152 0.93309 0.94105 0.86540 0.23446 0.23495 0.12198 1.17420 0.81429 0.72724 0.68226 0.91069 0.88783 0.93455 0.18916 0.15536 0.22939 1.17451 0.81377 0.80340 0.20823 0.90808 0.84221 0.74207 0.06651 0.10803 0.16470 1.17415 0.81429 0.72312 0.72644 0.89743 0.93204 0.92644 0.16534 0.27531 0.21178 0.51969 0.25593 0.51441 0.22266 0.51593 0.21374 0.51303 0.26746 0.51298 0.22413 0.51142 0.26587 0.51254 0.27441 0.51310 0.25302 0.51260 0.26834 0.52129 0.24281 0.51249 0.25892 0.51239 0.25804 0.51430 0.24341 0.49711 0.19492 0.49856 0.18131 2.4516 1.1907 1.2994 3.0194 -60.0985 -81.2988 -86.9493 -7.5791 -0.6952 -1.2846 16.0170 -5.1833 -10.8338 -7.5791 -0.6952 -1.2846 39.8665 -3.1915 -10.2955 36.4653 -11.2615 8.9005 -4.9997 -3.2089 1.0229 0.8965 -3423.3434 -713.0740 -247.2639 -68.9727 26.8323 -47.5581 -4.1386 17.3515 6.5562 -742.6535 -713.9123 -179.1307 -10.7325 4.1068 9.7313 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 0 178.12319999999994 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335226 0.000000 6.109504 5.153330 0.000000 1.506275 2.773081 7.395106 0.000000 2.399528 2.442385 3.737171 3.794548 0.000000 5.069116 5.138162 2.457457 6.550620 2.847677 0.000000 4.861956 4.292372 1.397657 6.229399 2.462440 1.435416 0.000000 3.693466 2.874308 2.441657 4.953485 1.414062 2.464382 1.418246 0.000000 2.780653 3.716219 4.250723 4.285943 1.418344 2.472659 2.853087 2.455274 0.000000 4.190593 4.876222 3.732295 5.696155 2.434694 1.413887 2.449676 2.808809 1.410287 0.000000 2.474904 3.270919 7.883292 1.535825 4.459609 7.154819 6.780865 5.507057 4.994321 6.355783 0.000000 2.413559 4.178061 8.464568 1.530392 4.764982 7.300294 7.210929 6.053713 4.886848 6.248873 2.572326 0.000000 1.399088 1.259905 4.923625 2.474045 1.490899 4.337557 3.801625 2.483245 2.549057 3.822410 3.182600 3.677445 0.000000 6.552226 6.625092 2.902527 8.044328 4.363772 1.516095 2.557354 3.853953 3.862504 2.555033 8.630033 8.729614 5.853490 0.000000 2.113383 2.422745 7.360239 1.106136 4.005660 6.825604 6.313712 4.961092 4.754842 6.136091 2.175893 2.191790 2.567011 8.334726 0.000000 4.021726 2.516988 2.698166 5.043093 2.161797 3.466696 2.193104 1.096377 3.436657 3.904888 5.510163 6.295411 2.646219 4.747156 4.849001 0.000000 2.429805 4.034891 5.342861 3.844739 2.178371 3.463994 3.945248 3.442493 1.092193 2.187687 4.595310 4.166617 2.776889 4.741921 4.497142 4.330841 0.000000 3.440360 4.064172 8.895172 2.177306 5.507843 8.241555 7.828217 6.518977 6.065081 7.439920 1.105683 2.839786 4.159280 9.723932 2.545675 6.433066 5.622858 0.000000 2.746485 2.755190 7.310468 2.183729 4.206699 6.876534 6.330519 5.030953 4.974181 6.269128 1.102702 3.520765 2.949526 8.346068 2.488561 4.884634 4.805754 1.789061 0.000000 2.716465 3.967981 8.072471 2.183729 4.618019 7.089565 6.901512 5.755835 4.881622 6.176413 1.104603 2.828802 3.593584 8.502394 3.095372 5.927277 4.354460 1.792609 1.797442 0.000000 3.393611 4.842061 9.426666 2.171573 5.763156 8.370312 8.212255 6.997890 5.973126 7.345027 2.846591 1.105262 4.557779 9.813595 2.550570 7.133634 5.267244 2.667560 3.846094 3.209940 0.000000 2.644224 4.364078 8.328405 2.181695 4.728693 7.114778 7.077829 5.991908 4.772956 6.066072 3.523697 1.103404 3.795700 8.502466 2.526689 6.284392 4.071180 3.850558 4.350004 3.828086 1.792340 0.000000 2.670424 4.768176 8.668940 2.181097 4.934629 7.256402 7.349525 6.306657 4.785333 6.080671 2.822055 1.104417 4.059300 8.622898 3.108049 6.692095 3.904612 3.185583 3.828600 2.629249 1.792149 1.791284 0.000000 4.838772 5.843506 4.615050 6.314344 3.429011 2.162968 3.439313 3.905561 2.169856 1.096761 6.976268 6.658274 4.713604 2.744766 6.861333 5.001645 2.516788 8.045098 7.007022 6.667038 7.762150 6.441206 6.342659 0.000000 7.119732 7.023515 2.901009 8.586804 4.884447 2.185402 2.887956 4.223219 4.518288 3.292957 9.008227 9.382960 6.342869 1.109371 8.888921 5.003593 5.422092 10.106242 8.622788 8.848109 10.452100 9.257132 9.254425 3.516172 0.000000 7.119234 7.022245 2.896651 8.589143 4.884455 2.185408 2.885740 4.221675 4.519911 3.294930 9.292812 9.263892 6.342795 1.109368 8.766528 5.001088 5.424306 10.366623 8.999987 9.262587 10.336079 8.934329 9.250424 3.519317 1.786835 0.000000 6.841595 7.254974 3.990219 8.347788 4.871640 2.172240 3.476585 4.636176 4.064058 2.655035 8.954428 8.871656 6.346727 1.102496 8.744550 5.617338 4.752768 10.050202 8.782889 8.719343 9.973312 8.620252 8.649675 2.380513 1.781899 1.781940 0.000000 6.308628 4.984051 1.015556 7.464104 4.055236 3.379357 2.102121 2.648113 4.840236 4.548169 7.898657 8.640741 5.008298 3.917572 7.303721 2.470786 5.915717 8.851848 7.229768 8.199549 9.536231 8.539458 8.946711 5.502921 3.854668 3.850299 5.005671 0.000000 6.964628 6.145554 1.014441 8.302019 4.567208 2.675290 2.110897 3.367654 4.859210 4.075818 8.795796 9.311741 5.843889 2.543247 8.311397 3.710223 5.938900 9.827778 8.245692 8.921405 10.303241 9.143141 9.457755 4.787300 2.365347 2.359929 3.636103 1.743257 0.000000 1.7049997 0.3079886 0.2726130 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= 167 167 167 167 167 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= 5926 LenP2D= 19728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.52D-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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.226435123230 -632.344511738285 -0.118076615055 -632.435390116515 -0.090878378230 -631.759996117116 0.675393999399 -632.497994619023 -0.737998501907 -632.558250071740 -0.060255452717 -632.562706121365 -0.004456049625 -632.563042935629 -0.000336814264 -632.563111998859 -0.000069063231 -632.563119892425 -0.000007893566 -632.563075191749 0.000044700676 -632.563074989390 0.000000202359 -632.563075424684 -0.000000435294 -632.563075451561 -0.000000026877 -632.563075484911 -0.000000033350 -632.563075485658 -0.000000000746 -632.563075485682 -0.000000000024 -632.563075485689 -0.000000000008 -632.563075486 18 6.302999417160e+02 -3.233148478741e+03 1.091552063943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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. 9.64548513e-01 4.68439983e-01 5.11238107e-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 8 7 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 0.007659603 0.025484461 -0.006322388 -0.011784476 -0.029142839 0.001107390 -0.008234777 0.009295529 -0.000925942 -0.033658445 -0.008908654 0.005987793 0.001773086 0.002936074 -0.003415683 0.012666414 0.026562173 0.001124560 0.018684364 -0.030592959 0.002829668 -0.003515343 -0.011207139 -0.000974969 -0.001384656 0.024314721 -0.000016467 -0.007043727 -0.001910335 -0.000855983 -0.000241446 -0.003973008 0.009597389 0.007438397 0.006864633 -0.006184866 0.011541238 -0.000139720 -0.004656826 0.003770666 0.001855644 0.000491970 -0.001936864 -0.007874349 -0.002396647 -0.004408274 -0.004692120 -0.000691793 -0.007140302 -0.002707086 -0.000975948 -0.005884490 0.000306932 0.001817574 0.001951895 -0.006058495 -0.001224915 0.001306571 0.006937228 0.002403723 -0.004732006 -0.002702461 0.002119785 -0.001517379 0.000724947 -0.006484534 0.001791449 0.004716628 0.005015777 0.003652892 0.004957597 0.000363259 0.007237198 -0.002930472 0.006014371 0.008403970 -0.002999348 -0.004060136 -0.000658343 0.004052649 -0.000134187 0.000678649 -0.003094457 0.000046002 0.003584137 -0.000075775 0.000402021 0.033658445 0.009123141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.581157729283 -632.581180733354 -0.000023004071 -632.581180569691 0.000000163663 -632.581180817409 -0.000000247719 -632.581180869205 -0.000000051796 -632.581180874848 -0.000000005643 -632.581180875131 -0.000000000282 -632.581180875144 -0.000000000013 -632.581180875157 -0.000000000012 -632.581180875 9 6.294075466581e+02 -3.191313293993e+03 1.071274199351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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 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 -18.788289 -18.742786 -14.007611 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13241 0.85926 0.94816 0.91415 0.98707 1.17125 1.25411 0.18887 0.36721 0.47464 1.13252 0.85918 0.97247 0.86041 1.29302 1.05813 1.02790 0.43781 0.23989 0.39198 1.15902 0.83142 0.80927 0.76106 0.96630 0.96609 1.22464 0.20695 0.20398 0.57619 1.17451 0.81408 0.75081 0.53041 0.66442 0.93297 0.92392 0.01302 0.07168 0.07905 1.17434 0.81390 0.75282 0.46592 0.88478 0.92843 0.80021 -0.09423 -0.22556 0.23307 1.17435 0.81403 0.75228 0.37888 0.89838 0.89689 0.79430 -0.08400 -0.17605 0.22290 1.17441 0.81396 0.76307 0.35597 0.88752 0.88874 0.78809 -0.07597 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AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000088907 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18191.inp" -scrdir="/scratch/" chk=000088907-Freq.chk nprocshared=8 mem=31GB #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 000088907 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.000079 0.000027 0.030836 0.011202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.399861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.0504162725 170 396 170 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 178.12319999999994 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335225 0.000000 6.109504 5.153329 0.000000 1.506275 2.773081 7.395106 0.000000 2.399528 2.442385 3.737171 3.794548 0.000000 5.069116 5.138161 2.457456 6.550619 2.847677 0.000000 4.861956 4.292372 1.397657 6.229399 2.462439 1.435415 0.000000 3.693466 2.874308 2.441657 4.953485 1.414061 2.464381 1.418246 0.000000 2.780653 3.716218 4.250722 4.285943 1.418343 2.472659 2.853087 2.455273 0.000000 4.190592 4.876222 3.732295 5.696154 2.434693 1.413887 2.449676 2.808809 1.410287 0.000000 2.474903 3.270919 7.883291 1.535825 4.459609 7.154819 6.780865 5.507056 4.994320 6.355782 0.000000 2.413559 4.178061 8.464568 1.530392 4.764982 7.300293 7.210929 6.053713 4.886848 6.248872 2.572325 0.000000 1.399088 1.259904 4.923625 2.474045 1.490899 4.337556 3.801625 2.483245 2.549056 3.822410 3.182600 3.677445 0.000000 6.552226 6.625092 2.902526 8.044328 4.363772 1.516096 2.557354 3.853953 3.862504 2.555034 8.630032 8.729614 5.853490 0.000000 2.113383 2.422745 7.360239 1.106137 4.005660 6.825603 6.313712 4.961091 4.754842 6.136090 2.175894 2.191790 2.567011 8.334726 0.000000 4.021726 2.516987 2.698166 5.043094 2.161796 3.466695 2.193104 1.096377 3.436657 3.904888 5.510163 6.295411 2.646219 4.747156 4.849001 0.000000 2.429805 4.034890 5.342860 3.844739 2.178370 3.463993 3.945247 3.442492 1.092193 2.187686 4.595310 4.166617 2.776889 4.741921 4.497142 4.330840 0.000000 3.440360 4.064173 8.895173 2.177306 5.507844 8.241555 7.828217 6.518978 6.065081 7.439920 1.105683 2.839786 4.159281 9.723933 2.545675 6.433067 5.622859 0.000000 2.746485 2.755190 7.310468 2.183729 4.206700 6.876534 6.330519 5.030953 4.974181 6.269128 1.102702 3.520765 2.949526 8.346069 2.488562 4.884635 4.805754 1.789061 0.000000 2.716465 3.967981 8.072471 2.183729 4.618020 7.089565 6.901513 5.755835 4.881622 6.176413 1.104603 2.828801 3.593584 8.502394 3.095372 5.927277 4.354461 1.792609 1.797442 0.000000 3.393611 4.842061 9.426666 2.171573 5.763157 8.370312 8.212255 6.997890 5.973126 7.345027 2.846591 1.105262 4.557779 9.813596 2.550570 7.133635 5.267244 2.667559 3.846093 3.209940 0.000000 2.644224 4.364078 8.328405 2.181695 4.728693 7.114778 7.077829 5.991908 4.772956 6.066071 3.523696 1.103404 3.795699 8.502466 2.526689 6.284392 4.071180 3.850558 4.350004 3.828086 1.792341 0.000000 2.670424 4.768176 8.668940 2.181096 4.934628 7.256402 7.349524 6.306656 4.785333 6.080670 2.822055 1.104417 4.059300 8.622898 3.108049 6.692095 3.904613 3.185583 3.828600 2.629249 1.792149 1.791284 0.000000 4.838772 5.843506 4.615050 6.314344 3.429011 2.162968 3.439312 3.905560 2.169856 1.096760 6.976268 6.658274 4.713604 2.744765 6.861333 5.001645 2.516788 8.045098 7.007022 6.667039 7.762151 6.441207 6.342659 0.000000 7.119732 7.023515 2.901009 8.586804 4.884446 2.185402 2.887957 4.223219 4.518288 3.292958 9.008227 9.382960 6.342869 1.109371 8.888921 5.003593 5.422091 10.106243 8.622788 8.848110 10.452101 9.257132 9.254425 3.516172 0.000000 7.119234 7.022245 2.896651 8.589143 4.884455 2.185408 2.885740 4.221675 4.519911 3.294931 9.292812 9.263892 6.342795 1.109368 8.766528 5.001087 5.424306 10.366624 8.999988 9.262588 10.336080 8.934329 9.250424 3.519317 1.786834 0.000000 6.841596 7.254975 3.990219 8.347788 4.871640 2.172241 3.476585 4.636176 4.064059 2.655036 8.954429 8.871656 6.346728 1.102496 8.744550 5.617338 4.752768 10.050203 8.782890 8.719344 9.973313 8.620252 8.649675 2.380513 1.781899 1.781941 0.000000 6.308628 4.984051 1.015557 7.464104 4.055236 3.379357 2.102122 2.648114 4.840236 4.548170 7.898657 8.640741 5.008298 3.917573 7.303720 2.470786 5.915717 8.851849 7.229769 8.199550 9.536232 8.539457 8.946711 5.502921 3.854669 3.850299 5.005672 0.000000 6.964628 6.145554 1.014441 8.302019 4.567207 2.675290 2.110897 3.367654 4.859210 4.075819 8.795796 9.311741 5.843888 2.543248 8.311396 3.710223 5.938900 9.827778 8.245692 8.921406 10.303241 9.143140 9.457754 4.787300 2.365348 2.359929 3.636104 1.743257 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,12,14,10,9,8,4,6,5,7,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29OO1NCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s1;;;s3s6;s5s7;s5;s6s9;s4;s4;s1s2s5;s6;s4;s8;s9;s11;s11;s11;s12;s12;s12;s10;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7050001 0.3079887 0.2726130 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= 5926 LenP2D= 19728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.52D-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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.255437523474 -632.365644103361 -0.110206579888 -632.422756065256 -0.057111961895 -631.881524708570 0.541231356686 -632.534827814692 -0.653303106122 -632.578605024336 -0.043777209644 -632.581054739221 -0.002449714885 -632.581217986784 -0.000163247563 -632.581238828464 -0.000020841680 -632.581240116842 -0.000001288378 -632.581158941508 0.000081175334 -632.581158989970 -0.000000048462 -632.581159063653 -0.000000073682 -632.581159137335 -0.000000073682 -632.581159155110 -0.000000017775 -632.581159155576 -0.000000000466 -632.581159155625 -0.000000000050 -632.581159155628 -0.000000000003 -632.581159156 18 6.294077261260e+02 -3.191313778857e+03 1.071274477303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248372. IVT= 107972 IEndB= 107972 NGot= 4160749568 MDV= 4055001217 LenX= 4055001217 LenY= 4054971876 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148978. 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= 6.82D-15 1.11D-09 XBig12= 3.71D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.29D+02 2.43D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 3.41D-01 6.08D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 1.61D-04 1.38D-03. 52 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.57D-08 1.13D-05. 5 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.47D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 7.72D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.289 -1.118 138.089 -1.463 -3.738 77.776 329.497 -3.135 302.600 -5.051 -17.617 117.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT888.400S 2017-06-15T21:05:35.000+02:00 -18.78829 -18.74279 -14.00761 -10.01350 -9.95439 -9.94850 -9.91287 -9.91192 -9.90015 -9.89969 -9.89687 -9.89292 -9.88654 -9.88294 -0.98846 -0.91140 -0.84167 -0.76448 -0.71906 -0.70112 -0.65976 -0.63556 -0.62150 -0.57227 -0.54691 -0.53350 -0.49597 -0.47724 -0.46863 -0.42174 -0.41334 -0.40420 -0.39860 -0.38725 -0.38221 -0.37665 -0.37036 -0.35622 -0.35053 -0.34163 -0.33976 -0.32364 -0.31507 -0.30975 -0.30859 -0.30030 -0.27782 -0.26816 -0.24131 -0.21682 -0.21384 -0.17227 -0.06901 -0.01940 0.02427 0.05164 0.06831 0.08913 0.09592 0.11022 0.11760 0.11864 0.12192 0.12650 0.14137 0.14954 0.15105 0.15840 0.17178 0.17441 0.17699 0.18222 0.18999 0.19674 0.20020 0.20458 0.21772 0.22721 0.23702 0.24452 0.25120 0.26950 0.27459 0.27960 0.28264 0.29254 0.30011 0.31298 0.32279 0.32987 0.33284 0.34523 0.35733 0.36386 0.37028 0.37290 0.37815 0.38485 0.39554 0.40106 0.40962 0.41804 0.43136 0.43517 0.43817 0.44898 0.47542 0.48691 0.49106 0.52036 0.52772 0.53716 0.55931 0.56826 0.58867 0.63325 0.64966 0.66733 0.70053 0.73218 0.74602 0.75717 0.77716 0.83025 0.83493 0.85560 0.87568 0.89556 0.92604 0.93550 0.96365 0.96834 0.98609 0.99408 1.00942 1.02575 1.05518 1.05649 1.07211 1.08087 1.09320 1.10694 1.11053 1.12533 1.13295 1.19065 1.22274 1.24564 1.26921 1.27901 1.31354 1.33708 1.42017 1.46662 1.69579 1.78730 22.29320 22.49032 22.50485 22.58019 22.60910 22.63013 22.63579 22.64675 22.68678 22.72598 22.79674 31.49633 41.53861 41.57700 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 O N 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 -0.297141 -0.273288 -0.704867 0.045197 0.266331 0.328197 0.342359 -0.550114 -0.389213 -0.380931 -0.686155 -0.688979 0.177805 -0.841236 0.230735 0.259067 0.265356 0.209579 0.254995 0.218753 0.206865 0.233015 0.220956 0.225583 0.227048 0.226786 0.240181 0.310528 0.322589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.297141 -0.273288 -0.071751 0.275931 0.266331 0.328197 0.342359 -0.291048 -0.123857 -0.155349 -0.002827 -0.028143 0.177805 -0.147221 0.00000 -9.02049024e-01 -2.84522327e-01 9.20844893e-02 2.05289021e+02 -1.11750335e+00 1.38089440e+02 -1.46292464e+00 -3.73811645e+00 7.77763195e+01 -8.0305 -0.0008 -0.0002 0.0006 5.5755 10.1249 38.3887 50.5619 85.4419 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 37.9190 50.4974 85.4283 93.7139 116.2065 182.3005 192.0364 205.0722 214.9175 237.6771 249.9291 282.1073 301.5372 330.6862 349.2351 386.0003 398.1398 408.7396 440.2992 452.9346 521.1136 540.2496 568.9459 620.5346 714.9361 736.1930 743.1103 772.3694 784.0792 830.9972 893.1198 907.8883 926.5217 932.9825 942.2386 956.8622 989.4785 1021.2728 1042.0824 1087.3486 1104.8527 1145.1989 1157.4284 1180.4708 1201.2095 1217.9300 1286.6081 1302.6592 1328.3932 1337.3147 1379.5860 1391.3718 1395.1922 1405.2270 1436.4446 1456.3605 1465.1890 1471.7449 1472.8552 1481.3150 1488.3538 1508.3864 1579.1554 1607.8632 1624.9093 1642.7789 2951.0652 2988.0724 2991.2596 3017.9220 3025.1485 3082.8443 3086.5194 3091.4170 3097.3196 3104.3745 3126.0849 3136.8094 3184.6017 3573.6933 3714.0510 3.5851 3.2263 5.5646 3.9080 3.8749 1.0970 1.0255 3.1297 1.8835 3.0918 1.8196 2.7307 2.7113 1.2570 3.6925 3.6804 2.8066 1.2007 2.8374 2.7234 3.3993 5.6931 5.4361 6.0360 5.3326 2.7343 4.4364 7.2451 3.7839 1.3912 2.6866 1.5987 1.2336 3.1140 1.3997 1.3459 1.7009 1.8063 1.5278 2.0896 1.6970 1.3300 2.0523 2.0529 3.6523 2.3317 1.3108 2.4781 1.6723 1.3383 1.2624 1.4209 1.2315 4.4009 3.2939 1.0539 1.0482 1.0462 1.0498 1.2139 1.0496 3.2122 7.4580 10.1083 2.9626 1.4861 1.0395 1.0356 1.0359 1.0971 1.0863 1.0994 1.0954 1.0987 1.1004 1.1006 1.0899 1.0914 1.0944 1.0450 1.1036 0.0030 0.0048 0.0239 0.0202 0.0308 0.0215 0.0223 0.0775 0.0513 0.1029 0.0670 0.1280 0.1452 0.0810 0.2653 0.3231 0.2621 0.1182 0.3241 0.3292 0.5439 0.9790 1.0368 1.3694 1.6059 0.8731 1.4434 2.5465 1.3706 0.5660 1.2626 0.7764 0.6239 1.5970 0.7322 0.7261 0.9812 1.1100 0.9775 1.4557 1.2205 1.0277 1.6199 1.6855 3.1049 2.0378 1.2784 2.4776 1.7387 1.4101 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