Gaussian 09 GINC-KIMIK2069 CBGUSER 000196956 EM64L-G09RevD.01 30-Oct-2017 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 228.11739999999986 0 1 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15592.inp" -scrdir="/scratch/" chk=000196956.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 000196956 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 17 17 8 9 12 28 14 17 29 16 8 13 14 14 16 25 10 18 11 12 19 11 20 21 22 23 15 24 16 17 26 27 1.4476 1.4694 1.437 0.9799 1.2141 1.4372 0.9798 1.2115 1.498 1.3973 1.4424 1.409 1.4445 1.0319 1.5163 1.1194 1.5128 1.5346 1.1127 1.3365 1.0779 1.0808 1.1055 1.1116 1.3602 1.1087 1.4592 1.5027 1.1079 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 12 17 8 8 13 14 14 16 1 1 1 6 6 10 1 1 1 11 11 12 8 8 11 9 9 10 2 2 2 9 9 22 6 6 15 3 3 6 13 13 16 5 5 7 4 4 4 15 15 26 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 28 29 13 14 14 16 25 25 6 10 18 10 18 18 11 12 19 12 19 19 11 20 20 10 21 21 9 22 23 22 23 23 15 24 24 6 7 7 16 17 17 7 15 15 15 26 27 26 27 27 109.3285 109.8447 110.1313 120.6971 118.1003 120.9848 125.3001 116.8014 117.892 107.2514 105.4417 106.181 111.8649 109.2988 116.2086 104.7738 107.1691 104.8618 114.1909 113.226 111.718 109.9397 120.7628 129.2975 110.35 120.1392 129.5106 104.0329 110.3241 109.6131 111.0192 112.2797 109.4609 122.0379 116.7074 121.2481 121.0814 123.247 115.6614 121.8052 120.2199 117.9709 117.0926 128.7087 114.1986 109.9529 109.9644 102.9223 111.8966 112.0539 109.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 8 8 8 28 28 28 29 29 29 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 25 25 14 14 25 25 1 1 6 6 18 18 1 1 12 12 19 19 1 1 1 11 11 11 19 19 19 8 8 20 20 6 6 24 24 13 13 17 17 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 12 12 12 17 17 17 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 10 18 11 12 19 9 22 23 15 26 27 1 10 18 1 10 18 15 24 15 24 3 7 3 7 3 6 3 6 5 15 5 15 11 20 11 20 11 20 10 21 10 21 10 21 2 22 23 2 22 23 2 22 23 9 21 9 21 16 17 16 17 5 7 5 7 4 26 27 4 26 27 -115.2684 4.0948 127.9594 -3.8803 117.7903 -123.3485 -173.6548 -54.5221 66.0852 -70.4529 53.1886 170.0004 54.8334 -60.3187 169.5363 -119.8564 124.9915 -5.1535 -175.25 3.8253 -0.7143 178.361 -5.3799 175.7464 179.9463 1.0726 179.9138 -1.2396 0.8584 179.705 -178.9232 0.9456 0.1229 179.9917 -2.7722 177.1454 113.4827 -66.5997 -120.0439 59.8737 2.1381 -178.0121 -114.8076 65.0422 115.8304 -64.3198 173.3971 54.7396 -68.1581 -71.0474 170.295 47.3973 59.0649 -59.5926 177.5097 0.3665 -179.4651 -179.542 0.6264 0.4062 179.6593 -178.6276 0.6255 179.3734 -0.4769 0.1041 -179.7461 -43.7879 -166.2946 70.026 135.4934 12.9867 -110.6927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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= 8001 NPrTT= 41434 LenC2= 7300 LenP2D= 24430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.39D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00295 0.00500 0.00697 0.00965 0.01118 0.01201 0.01244 0.01290 0.01312 0.01398 0.01469 0.01539 0.01848 0.01950 0.02207 0.04208 0.04519 0.04891 0.05614 0.05648 0.05812 0.06069 0.06119 0.07013 0.07355 0.08380 0.08778 0.11052 0.11801 0.13187 0.14232 0.14852 0.15026 0.15906 0.15986 0.16001 0.16068 0.16194 0.16288 0.20074 0.21677 0.22182 0.22546 0.23234 0.23704 0.24183 0.24745 0.25022 0.25130 0.26458 0.28371 0.29498 0.30309 0.31168 0.31720 0.32220 0.32352 0.32534 0.32772 0.32831 0.33092 0.33271 0.34654 0.35402 0.35932 0.36095 0.36399 0.36642 0.38453 0.39534 0.41709 0.42433 0.43012 0.44776 0.51403 0.51469 0.51728 0.57681 0.85356 0.98347 RFO step: Lambda=-2.36576695D-07. 1 2 3 0.00150701 0.00000111 0.00000000 0.00000137 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.79844 2.81869 2.77683 1.86823 2.38130 2.78705 1.87350 2.39249 2.81687 2.62908 2.68772 2.65113 2.69704 1.93774 2.86972 2.08745 2.85985 2.90818 2.09327 2.55982 2.06288 2.06214 2.09534 2.09758 2.59597 2.06463 2.77251 2.86828 2.09293 2.08503 1.90629 1.91833 1.89186 2.09371 2.06202 2.12355 2.23901 2.01317 2.03095 1.91014 1.82778 1.91152 1.98504 1.83176 1.99741 1.82675 1.91410 1.88379 2.00328 1.94343 1.88868 1.93115 2.12742 2.22460 1.93086 2.12622 2.22610 1.82963 1.95332 1.94483 1.90059 1.92826 1.90589 2.15680 2.02336 2.10300 2.15504 2.14700 1.98111 2.07966 2.12457 2.07874 2.09947 2.19759 1.98612 1.95885 1.96010 1.81377 1.90407 1.94561 1.87897 -2.18954 -0.05530 2.09441 0.05842 2.21594 -2.01331 -3.03440 -0.97699 1.16273 -1.19970 0.95310 2.97889 1.03530 -1.00186 3.08529 -2.01308 2.23294 0.03691 -3.05531 0.07872 -0.01030 3.12373 -0.08932 3.06181 -3.13602 0.01511 3.13452 -0.01656 0.00503 3.13713 -3.12793 0.01123 0.00146 3.14062 0.03084 -3.11686 2.11547 -1.03223 -2.06237 1.07311 -0.03951 3.10011 -2.13856 1.00106 1.99138 -1.15219 3.06239 0.96943 -1.12368 -1.17073 3.01951 0.92639 1.01150 -1.08145 3.10862 0.00563 -3.13385 -3.12943 0.01428 0.00416 3.12339 -3.12954 -0.01031 3.13503 -0.00397 0.01521 -3.12379 -0.50153 -2.68544 1.52501 2.61771 0.43380 -1.63894 -0.00016 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00005 0.00012 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 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 -0.00039 0.00010 0.00018 0.00007 0.00024 -0.00006 0.00006 0.00016 0.00022 -0.00023 -0.00003 -0.00029 -0.00003 0.00005 -0.00007 0.00001 -0.00021 0.00003 0.00005 0.00003 -0.00002 0.00000 0.00000 0.00007 0.00015 0.00010 -0.00014 -0.00002 0.00004 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 0.00012 -0.00014 0.00009 0.00014 -0.00023 -0.00011 0.00017 0.00013 -0.00022 -0.00007 0.00011 -0.00004 -0.00008 0.00016 0.00012 0.00004 -0.00020 -0.00016 0.00013 0.00004 0.00009 0.00007 -0.00016 -0.00013 0.00008 -0.00005 -0.00011 0.00025 -0.00005 0.00025 0.00008 -0.00033 -0.00010 0.00009 0.00001 -0.00026 -0.00005 0.00030 -0.00026 0.00021 0.00005 -0.00004 -0.00006 0.00019 -0.00007 -0.00008 0.00008 0.00079 0.00057 0.00087 -0.00056 -0.00048 -0.00067 0.00043 0.00027 0.00023 -0.00119 -0.00136 -0.00118 0.00000 0.00000 0.00006 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-0.00002 -0.00003 0.00000 0.00015 0.00005 -0.00030 -0.00006 0.00000 0.00003 0.00013 -0.00006 0.00016 -0.00007 0.00005 -0.00007 -0.00008 0.00039 -0.00030 0.00008 0.00019 0.00023 -0.00019 -0.00031 0.00003 -0.00016 -0.00021 0.00013 0.00010 0.00025 -0.00012 -0.00020 0.00020 0.00000 0.00009 0.00014 -0.00023 -0.00007 0.00004 -0.00012 -0.00017 0.00020 0.00010 0.00012 0.00026 -0.00038 -0.00028 0.00020 0.00008 -0.00018 -0.00019 0.00037 -0.00032 0.00019 0.00013 -0.00021 0.00020 0.00012 -0.00014 0.00013 -0.00007 0.00130 0.00122 0.00150 -0.00060 -0.00069 -0.00087 0.00101 0.00079 0.00087 -0.00349 -0.00369 -0.00361 -0.00104 -0.00122 -0.00090 -0.00002 -0.00019 0.00012 0.00084 0.00054 -0.00021 -0.00051 -0.00109 -0.00085 -0.00005 0.00019 0.00019 -0.00005 0.00008 -0.00016 -0.00004 -0.00006 0.00006 0.00004 -0.00149 -0.00081 -0.00138 -0.00070 -0.00193 -0.00125 -0.00036 0.00017 -0.00005 0.00047 -0.00017 0.00035 -0.00002 0.00006 -0.00009 -0.00030 -0.00022 -0.00037 0.00001 0.00008 -0.00006 0.00117 0.00061 0.00044 -0.00012 0.00008 -0.00002 0.00039 0.00029 0.00003 0.00005 0.00013 0.00015 -0.00019 -0.00019 -0.00009 -0.00029 -0.00029 -0.00019 2.79761 2.81885 2.77704 1.86826 2.38152 2.78687 1.87343 2.39266 2.81750 2.62882 2.68765 2.65080 2.69713 1.93775 2.86968 2.08747 2.85962 2.90814 2.09330 2.55987 2.06283 2.06212 2.09531 2.09758 2.59612 2.06468 2.77221 2.86823 2.09293 2.08506 1.90643 1.91826 1.89201 2.09364 2.06207 2.12349 2.23892 2.01355 2.03065 1.91022 1.82797 1.91175 1.98485 1.83144 1.99744 1.82659 1.91390 1.88393 2.00338 1.94368 1.88857 1.93095 2.12762 2.22460 1.93095 2.12636 2.22588 1.82956 1.95336 1.94471 1.90042 1.92846 1.90599 2.15692 2.02362 2.10262 2.15476 2.14719 1.98119 2.07948 2.12438 2.07911 2.09915 2.19778 1.98625 1.95864 1.96030 1.81389 1.90393 1.94575 1.87890 -2.18824 -0.05407 2.09591 0.05782 2.21525 -2.01417 -3.03338 -0.97619 1.16360 -1.20319 0.94941 2.97528 1.03426 -1.00308 3.08439 -2.01309 2.23275 0.03704 -3.05447 0.07926 -0.01052 3.12322 -0.09042 3.06096 -3.13607 0.01530 3.13471 -0.01662 0.00511 3.13697 -3.12798 0.01117 0.00152 3.14066 0.02935 -3.11767 2.11409 -1.03293 -2.06430 1.07187 -0.03986 3.10028 -2.13861 1.00153 1.99121 -1.15183 3.06237 0.96949 -1.12377 -1.17102 3.01928 0.92602 1.01151 -1.08137 3.10855 0.00680 -3.13324 -3.12898 0.01416 0.00424 3.12337 -3.12915 -0.01002 3.13507 -0.00391 0.01534 -3.12364 -0.50172 -2.68563 1.52492 2.61741 0.43350 -1.63913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000024 0.006273 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.094418e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 17 17 8 9 12 28 14 17 29 16 8 13 14 14 16 25 10 18 11 12 19 11 20 21 22 23 15 24 16 17 26 27 1.4809 1.4916 1.4694 0.9886 1.2601 1.4748 0.9914 1.2661 1.4906 1.3913 1.4223 1.4029 1.4272 1.0254 1.5186 1.1046 1.5134 1.5389 1.1077 1.3546 1.0916 1.0912 1.1088 1.11 1.3737 1.0926 1.4671 1.5178 1.1075 1.1033 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 12 17 8 8 13 14 14 16 1 1 1 6 6 10 1 1 1 11 11 12 8 8 11 9 9 10 2 2 2 9 9 22 6 6 15 3 3 6 13 13 16 5 5 7 4 4 4 15 15 26 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 28 29 13 14 14 16 25 25 6 10 18 10 18 18 11 12 19 12 19 19 11 20 20 10 21 21 9 22 23 22 23 23 15 24 24 6 7 7 16 17 17 7 15 15 15 26 27 26 27 27 109.2226 109.912 108.3953 119.961 118.1448 121.6706 128.2858 115.3459 116.365 109.4431 104.7239 109.5219 113.7347 104.9519 114.4433 104.6651 109.6701 107.9334 114.7795 111.3502 108.2137 110.6466 121.8922 127.4601 110.6301 121.8235 127.5463 104.83 111.917 111.4303 108.8958 110.4811 109.1993 123.5756 115.9298 120.4932 123.4745 123.014 113.5091 119.1557 121.7289 119.1032 120.2909 125.9127 113.7963 112.2337 112.3054 103.9214 109.0953 111.4754 107.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 8 8 8 28 28 28 29 29 29 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 25 25 14 14 25 25 1 1 6 6 18 18 1 1 12 12 19 19 1 1 1 11 11 11 19 19 19 8 8 20 20 6 6 24 24 13 13 17 17 13 13 13 16 16 1 1 1 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 12 12 12 17 17 17 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 6 10 18 11 12 19 9 22 23 15 26 27 1 10 18 1 10 18 15 24 15 24 3 7 3 7 3 6 3 6 5 15 5 15 11 20 11 20 11 20 10 21 10 21 10 21 2 22 23 2 22 23 2 22 23 9 21 9 21 16 17 16 17 5 7 5 7 4 26 27 4 26 -125.4513 -3.1683 120.0006 3.3471 126.9638 -115.3539 -173.8582 -55.9773 66.6195 -68.7379 54.6085 170.678 59.3184 -57.4026 176.7742 -115.3407 127.9383 2.1151 -175.0564 4.5103 -0.5904 178.9764 -5.1179 175.4288 -179.6808 0.8659 179.5948 -0.949 0.2881 179.7442 -179.2173 0.6434 0.0834 179.9441 1.767 -178.5829 121.2075 -59.1424 -118.1653 61.4848 -2.2635 177.6235 -122.5304 57.3566 114.0976 -66.0154 175.4618 55.5445 -64.3822 -67.0777 173.0051 53.0784 57.9545 -61.9628 178.1105 0.3227 -179.5562 -179.3031 0.818 0.2386 178.9571 -179.3093 -0.5907 179.6242 -0.2273 0.8716 -178.9798 -28.7355 -153.8646 87.3765 149.9837 24.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.629209 0.000000 3.826567 7.203801 0.000000 4.856891 4.853958 6.205703 0.000000 6.113183 8.063229 4.578659 4.129415 0.000000 2.371888 5.134395 2.315710 4.185758 4.078154 0.000000 4.574989 7.305150 2.309770 4.743881 2.268953 2.413737 0.000000 1.447621 4.542468 2.791171 5.108668 5.572566 1.498005 3.783387 0.000000 1.469431 2.342998 5.103510 4.990707 7.026609 3.364352 5.713236 2.379697 0.000000 2.358766 4.170095 3.919094 5.473147 6.367335 2.497029 4.778663 1.516331 2.341127 0.000000 2.362513 2.977107 5.058795 5.405272 7.124590 3.362152 5.751709 2.338300 1.512788 1.336475 0.000000 2.417778 1.437034 5.923248 3.960701 6.810695 3.860434 5.969036 3.413381 1.534629 3.434403 2.558569 0.000000 2.900751 4.659244 3.575287 2.843307 3.608613 1.397265 2.772940 2.516631 3.500921 3.075015 3.569664 3.428361 0.000000 3.475135 6.546202 1.214058 5.033106 3.586693 1.442393 1.409034 2.521900 4.676227 3.629329 4.674436 5.230173 2.471426 0.000000 4.152108 5.688600 4.076380 2.407808 2.409967 2.412275 2.438012 3.776787 4.797817 4.370895 4.895612 4.490931 1.360237 2.862659 0.000000 4.939488 7.027631 3.644043 3.624686 1.211454 2.871067 1.444498 4.366350 5.858527 5.175644 5.941129 5.751149 2.464095 2.534608 1.459219 0.000000 5.142426 5.773551 5.578980 1.437175 2.946463 3.785761 3.819793 4.995014 5.488204 5.365166 5.623297 4.783261 2.483138 4.365306 1.502705 2.538576 0.000000 2.062010 5.453302 2.312738 6.074367 6.008049 2.146050 3.955341 1.119421 3.155401 2.247589 3.151853 4.348091 3.423343 2.558612 4.548334 4.847388 5.885853 0.000000 2.058171 2.607054 5.727926 5.955794 8.008853 4.275342 6.592331 3.102989 1.112701 3.093707 2.203240 2.203845 4.555049 5.473345 5.842278 6.840965 6.541900 3.592144 0.000000 3.377035 5.060099 4.008679 6.049272 6.511570 2.943025 4.909068 2.265648 3.398835 1.077911 2.184686 4.424550 3.562393 3.819401 4.710282 5.372778 5.724985 2.738045 4.103234 0.000000 3.384148 2.885551 6.066414 5.917942 7.938413 4.349212 6.694632 3.400261 2.257969 2.189099 1.080765 2.989067 4.394681 5.670399 5.654976 6.785635 6.200077 4.172863 2.704088 2.706787 0.000000 2.637419 2.095391 6.138141 4.000648 6.882079 4.225133 6.117927 3.882176 2.189553 4.253560 3.504872 1.105468 3.810568 5.457781 4.722361 5.887173 4.982152 4.688913 2.557869 5.288759 4.024173 0.000000 2.768705 2.091163 5.695513 2.994648 5.977719 3.449324 5.378492 3.404311 2.209996 3.387793 2.770594 1.111551 2.675854 4.830410 3.605933 4.966019 3.753386 4.464287 3.139657 4.247798 3.212072 1.810077 0.000000 2.721169 3.630746 4.450480 2.616925 4.550780 2.138695 3.880585 2.677945 2.848621 2.856481 2.941540 2.518665 1.108692 3.452252 2.155009 3.478563 2.714475 3.752417 3.945109 3.493565 3.629090 3.078191 1.645272 0.000000 5.428998 8.309457 2.541733 5.640960 2.484565 3.343446 1.031947 4.601904 6.641913 5.631556 6.674418 6.958160 3.804868 2.088432 3.377707 2.132172 4.656596 4.581193 7.468810 5.678892 7.629464 7.060451 6.398884 4.912340 0.000000 6.047547 6.785263 6.085478 2.092904 2.551532 4.577539 4.052465 5.893178 6.505437 6.379578 6.699433 5.775806 3.398336 4.887825 2.174246 2.626266 1.107910 6.696995 7.535135 6.704312 7.302469 5.853107 4.779889 3.775447 4.712044 0.000000 5.578084 5.801030 6.085624 2.001675 3.615504 4.207313 4.440480 5.311250 5.708706 5.374820 5.593420 5.009854 2.896634 4.896035 2.176630 3.229455 1.108475 6.268210 6.797077 5.599721 6.010705 5.406952 3.909508 2.913494 5.282083 1.812064 0.000000 4.376258 0.979936 7.886346 4.697275 8.270199 5.740522 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85933 0.94571 0.91213 1.10031 1.18886 1.13299 0.27697 0.35533 0.35544 1.13230 0.85955 0.94073 0.90787 1.11886 1.02640 1.31380 0.39283 0.25448 0.50594 1.13242 0.85926 0.96969 0.83535 1.29447 1.06056 1.06483 0.42244 0.21226 0.37274 1.13230 0.85956 0.94341 0.88995 1.17763 1.27483 1.00773 0.44350 0.49820 0.21433 1.13242 0.85925 0.97050 0.83500 1.08938 1.28464 1.04309 0.20759 0.42222 0.36672 1.15923 0.83097 0.82758 0.71566 0.96007 0.97426 1.14208 0.10610 0.05263 0.41644 1.15924 0.83102 0.83145 0.74361 0.96863 0.98821 1.14419 0.16845 0.13480 0.46465 1.17449 0.81401 0.75470 0.58861 0.76683 0.92487 0.83399 0.00462 0.17055 0.08464 1.17446 0.81395 0.75441 0.55443 0.81742 0.85972 0.87669 0.10602 0.03713 0.09557 1.17440 0.81408 0.75796 0.47807 0.86406 0.84468 0.90850 0.07370 0.16813 0.14955 1.17444 0.81407 0.76336 0.49195 0.88518 0.82270 0.89362 0.14700 0.13760 0.09794 1.17441 0.81416 0.75106 0.61557 0.79634 0.85281 0.94386 0.08126 0.09702 0.22139 1.17440 0.81394 0.76665 0.45349 0.99406 0.83344 0.75592 0.06502 0.01001 0.18641 1.17441 0.81437 0.79346 0.12396 0.85487 0.87373 0.79486 0.14990 0.05707 0.14830 1.17423 0.81403 0.74377 0.42980 0.89560 0.91072 0.84624 -0.10722 -0.06556 0.24828 1.17449 0.81393 0.79218 0.21899 0.91722 0.83781 0.76382 0.10898 0.11755 0.16093 1.17433 0.81419 0.73999 0.66562 0.87606 0.84310 0.89807 0.15477 0.10359 0.17977 0.50026 0.21942 0.50919 0.23612 0.51536 0.20575 0.51227 0.20417 0.51572 0.25890 0.51979 0.27198 0.50427 0.25051 0.47803 0.16415 0.51096 0.24827 0.51275 0.25691 0.49116 0.14986 0.49254 0.16437 2.9082 -1.9988 0.5798 3.5762 -108.6828 -101.7811 -94.9062 -3.6893 2.1317 8.4673 -6.8928 0.0090 6.8838 -3.6893 2.1317 8.4673 29.5174 -19.8858 -10.6622 17.4542 24.1487 -14.4008 -5.4152 -1.2917 -15.4615 7.7803 -3714.2965 -1836.2069 -303.1735 -80.2298 47.9499 -4.2170 93.6180 48.0359 33.3770 -702.2689 -572.8067 -301.1206 26.1181 -6.5241 25.5611 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 0 228.11739999999986 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716289 0.000000 3.851108 7.436541 0.000000 4.958571 5.472922 6.367929 0.000000 6.199865 8.682999 4.677050 4.314562 0.000000 2.425803 5.488054 2.363877 4.236629 4.124092 0.000000 4.557308 7.683088 2.341479 4.858123 2.337224 2.362821 0.000000 1.480873 4.676449 2.834660 5.093718 5.611393 1.490624 3.736708 0.000000 1.491588 2.384365 5.163135 5.216689 7.270413 3.513928 5.806189 2.423283 0.000000 2.375337 4.234882 4.010728 5.338917 6.434290 2.519983 4.774360 1.518588 2.360038 0.000000 2.378672 2.980687 5.147390 5.400828 7.300861 3.464316 5.814808 2.364678 1.513368 1.354596 0.000000 2.477601 1.469436 6.185908 4.499031 7.369437 4.226976 6.335719 3.567636 1.538942 3.522947 2.571168 0.000000 2.976369 5.202426 3.620203 2.874419 3.638625 1.391252 2.714351 2.495783 3.742428 3.066150 3.705226 3.959587 0.000000 3.473903 6.844260 1.260132 5.144293 3.664631 1.422281 1.402918 2.498988 4.752909 3.652007 4.739649 5.541209 2.456887 0.000000 4.233294 6.304436 4.158597 2.484564 2.436070 2.436524 2.424706 3.782365 5.050936 4.387281 5.047815 5.059667 1.373730 2.898498 0.000000 4.976994 7.575014 3.685414 3.784040 1.266053 2.860528 1.427212 4.348106 6.050177 5.189666 6.065691 6.255664 2.450196 2.546812 1.467147 0.000000 5.245436 6.516897 5.676179 1.474845 2.963361 3.828085 3.829185 5.015126 5.792251 5.385591 5.801392 5.421447 2.526666 4.416089 1.517830 2.573435 0.000000 2.122843 5.526397 2.259484 6.077184 5.987855 2.071675 3.844616 1.104630 3.164603 2.216884 3.136908 4.461204 3.356115 2.454019 4.505273 4.765481 5.865292 0.000000 2.114083 2.579184 5.692037 6.261500 8.228628 4.380073 6.632495 3.116324 1.107709 3.077400 2.176678 2.158937 4.777782 5.484241 6.086765 7.002661 6.867243 3.565753 0.000000 3.416690 5.109009 4.161770 5.794264 6.536858 2.947592 4.907844 2.291157 3.423820 1.091629 2.196661 4.517917 3.484087 3.864972 4.656701 5.347518 5.652323 2.737735 4.088067 0.000000 3.420335 2.854553 6.159765 5.896038 8.136015 4.455424 6.771667 3.428589 2.285326 2.197126 1.091240 2.981274 4.543936 5.743809 5.825641 6.930958 6.405987 4.155867 2.712340 2.683568 0.000000 2.677035 2.145934 6.376744 4.749319 7.501380 4.593597 6.509294 4.020746 2.168646 4.322640 3.501788 1.108808 4.369974 5.770602 5.351116 6.443159 5.709388 4.795854 2.491314 5.373032 4.013812 0.000000 2.773636 2.140842 6.058446 3.438658 6.594721 3.866801 5.827818 3.573737 2.189937 3.505639 2.795446 1.109992 3.266007 5.224382 4.230896 5.540099 4.415205 4.603640 3.089413 4.385331 3.210876 1.808598 0.000000 2.803619 4.250136 4.472348 2.562002 4.564606 2.111532 3.805354 2.633106 3.137607 2.797532 3.071695 3.121418 1.092553 3.413377 2.145693 3.453281 2.748698 3.681565 4.235518 3.341016 3.779521 3.691218 2.311635 0.000000 5.391332 8.654903 2.531794 5.766680 2.527199 3.283497 1.025410 4.548589 6.704676 5.626951 6.723293 7.293047 3.739746 2.061866 3.352062 2.094810 4.653397 4.461562 7.467752 5.693382 7.693062 7.413754 6.825251 4.830528 0.000000 6.026731 7.427761 6.126700 2.154464 2.576271 4.557674 4.041191 5.842949 6.696676 6.371106 6.820707 6.281653 3.380785 4.891620 2.151815 2.651683 1.107532 6.606056 7.740362 6.647660 7.469624 6.428553 5.304958 3.749327 4.696143 0.000000 5.867913 6.876984 6.179699 2.043418 3.417224 4.328273 4.363382 5.468001 6.265860 5.577235 6.024725 5.934160 3.049829 4.939733 2.178854 3.133992 1.103348 6.336547 7.368845 5.660881 6.495865 6.381068 4.883464 3.154468 5.156649 1.784746 0.000000 4.472509 0.988623 8.192405 5.488002 9.034703 6.161539 8.245110 5.495462 3.266057 5.118066 3.907125 2.031291 5.708629 7.519328 6.677037 7.999881 6.687891 6.384757 3.469256 5.975022 3.742653 2.404297 2.461898 4.720463 9.228171 7.538883 7.054408 0.000000 4.755278 5.402057 6.329138 0.991414 4.417242 4.302602 4.883155 5.114933 5.120392 5.577690 5.576284 4.315988 3.067673 5.149610 2.734878 3.892141 2.020128 6.049120 6.093047 6.175164 6.162538 4.334196 3.364201 2.834985 5.757590 2.386194 2.869804 5.369932 0.000000 0.6734601 0.3206285 0.2350526 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= 191 191 191 191 191 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 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= 8001 NPrTT= 41434 LenC2= 7236 LenP2D= 24074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.40D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.417192742061 -872.073266078369 0.343926663691 -872.675207348748 -0.601941270379 -872.762020648792 -0.086813300044 -872.784068399093 -0.022047750301 -872.788152554708 -0.004084155615 -872.788679565608 -0.000527010900 -872.788721007021 -0.000041441413 -872.788727702701 -0.000006695680 -872.788877566025 -0.000149863324 -872.788876709173 0.000000856851 -872.788877979531 -0.000001270358 -872.788878040136 -0.000000060604 -872.788878095432 -0.000000055296 -872.788878097834 -0.000000002402 -872.788878097897 -0.000000000063 -872.788878097921 -0.000000000025 -872.788878097929 -0.000000000008 -872.788878098 18 8.696341875160e+02 -4.552548580665e+03 1.555565287439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14418003e+00 -7.86394556e-01 2.28114184e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000938434 0.001297645 -0.010336321 0.018421004 -0.006402062 0.007964095 0.006411319 0.066322903 -0.013643397 0.022524075 -0.020117537 -0.004715208 -0.072454665 -0.035480447 0.001481115 -0.015233889 0.001152439 0.002078485 0.018541164 -0.006507175 0.001701224 -0.007830211 0.007129796 -0.005679944 -0.001000563 -0.000399637 -0.008627384 -0.011185758 0.011952214 -0.003768369 0.014836933 -0.011089041 -0.007556408 0.003441270 -0.002203447 -0.000721527 0.014235104 0.015096325 0.000056812 -0.004189979 -0.052315671 0.012283434 -0.014586399 -0.006441274 0.004756887 0.055855443 0.043878049 -0.003855399 -0.006597380 -0.002826326 0.008431900 -0.008107574 -0.008200126 0.010596665 0.000616794 -0.008289808 0.005278681 -0.001006551 0.003075705 0.008879183 0.003420144 -0.001638480 0.006742994 -0.004354733 0.004549388 -0.002689513 0.002008747 0.002406378 -0.004765202 -0.012897197 0.008506799 0.000060033 0.005144846 -0.004100341 0.001183251 -0.002222435 0.005687510 0.004700236 -0.005026615 0.001816803 -0.001584039 0.001936805 -0.007758292 0.000052397 -0.001638132 0.000897710 -0.008304682 0.072454665 0.016625322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.810342421850 -872.810357698660 -0.000015276810 -872.810356745869 0.000000952791 -872.810358004997 -0.000001259127 -872.810358059698 -0.000000054702 -872.810358080874 -0.000000021176 -872.810358083321 -0.000000002447 -872.810358083391 -0.000000000070 -872.810358083387 0.000000000005 -872.810358083 9 8.689313988944e+02 -4.503565101193e+03 1.531410160650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791296 -18.782094 -18.777225 -18.762673 -18.755324 -14.081295 -14.063243 -10.059477 -10.027291 -10.014513 -9.978626 -9.977198 -9.967001 -9.962789 -9.937394 -9.936255 -9.935626 -1.001663 -0.972591 -0.964400 -0.947430 -0.942406 -0.907481 -0.861815 -0.755633 -0.747226 -0.715698 -0.657648 -0.647507 -0.625951 -0.592053 -0.556850 -0.538785 -0.530114 -0.510234 -0.486387 -0.479041 -0.464455 -0.453279 -0.442455 -0.432206 -0.419251 -0.407735 -0.401438 -0.398992 -0.391383 -0.386107 -0.374248 -0.363755 -0.358896 -0.345078 -0.327346 -0.307233 -0.303375 -0.295473 -0.265037 -0.256376 -0.254858 -0.246256 -0.241040 -0.234306 -0.224450 -0.216151 -0.088682 -0.060580 -0.048490 0.003611 0.018111 0.044772 0.057410 0.060945 0.070957 0.087307 0.093978 0.103690 0.109946 0.110733 0.113060 0.119817 0.121694 0.134587 0.142301 0.145806 0.159621 0.166444 0.176291 0.181336 0.187782 0.192720 0.204438 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29.117463 22.044282 22.043661 15.958673 15.956818 15.959837 15.954086 15.958337 15.959231 15.959111 15.953151 15.954026 15.955702 2.228462 2.336481 2.551951 2.555799 2.543076 2.266965 2.204032 1.772843 1.798606 1.715773 1.691247 1.764681 1.683821 1.778748 1.617744 1.529652 1.504265 1.591780 1.374418 1.434276 1.454297 1.568383 1.285390 1.218517 1.758610 1.736027 1.459839 1.635817 1.564277 1.517210 1.934947 2.264005 1.640258 1.446235 1.596679 2.172012 2.116748 2.086615 1.407530 2.319527 2.171296 2.204879 2.179708 2.226603 2.136996 2.170789 1.852228 1.537068 2.156351 1.843857 1.708565 1.932116 1.721327 1.729162 1.607144 1.900709 1.717552 1.766573 1.561239 1.691803 1.689579 1.575017 1.692195 1.988825 2.041983 1.626052 1.574340 1.541348 1.696846 1.292687 1.769288 1.729938 1.564993 1.363103 1.593770 1.919909 1.651408 1.370449 1.591580 1.379557 1.849783 1.663928 1.458735 2.354739 1.855298 2.044507 1.676232 1.881770 2.418705 2.226231 1.845098 2.119456 1.715533 1.739465 2.097774 1.710386 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85929 0.94836 0.92668 1.05732 1.20915 1.12828 0.26999 0.38533 0.36694 1.13235 0.85952 0.94314 0.91831 1.08091 1.05856 1.29792 0.36639 0.30051 0.50486 1.13252 0.85918 0.97373 0.85872 1.28744 1.02499 1.06802 0.43454 0.23257 0.38456 1.13238 0.85948 0.94891 0.90510 1.14492 1.24339 1.04145 0.42134 0.48642 0.26205 1.13253 0.85916 0.97487 0.85928 1.05312 1.27231 1.04644 0.22811 0.43765 0.38355 1.15920 0.83100 0.82829 0.70165 0.96967 0.98408 1.13593 0.09764 0.05100 0.40424 1.15921 0.83105 0.83169 0.73249 0.97947 0.99659 1.13796 0.15484 0.13416 0.45052 1.17449 0.81401 0.75364 0.58960 0.76482 0.93954 0.81984 -0.00970 0.17093 0.06932 1.17447 0.81398 0.75282 0.55628 0.79437 0.87717 0.87712 0.07329 0.05559 0.08943 1.17442 0.81411 0.75630 0.49112 0.86860 0.82563 0.90747 0.06650 0.17853 0.15300 1.17447 0.81409 0.76407 0.50148 0.88850 0.80207 0.89329 0.13685 0.15948 0.08459 1.17443 0.81420 0.74894 0.61826 0.76855 0.87069 0.93951 0.08347 0.11740 0.20996 1.17438 0.81400 0.76426 0.47500 0.99321 0.83424 0.76338 0.07625 0.05630 0.19496 1.17445 0.81439 0.79348 0.12549 0.84642 0.86651 0.79315 0.16077 0.05158 0.15258 1.17428 0.81403 0.74574 0.44181 0.89210 0.90350 0.83052 -0.09738 -0.07415 0.23215 1.17453 0.81399 0.78958 0.25084 0.89791 0.83572 0.75840 0.09326 0.13170 0.16946 1.17437 0.81421 0.73969 0.66206 0.82516 0.81922 0.95644 0.10054 0.10245 0.22831 0.50613 0.22064 0.51101 0.23931 0.50968 0.21809 0.50766 0.21384 0.51366 0.26339 0.51416 0.28255 0.50806 0.19829 0.48097 0.15547 0.50936 0.24996 0.51261 0.24377 0.48681 0.15311 0.48864 0.17094 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.283775 -0.462477 -0.256272 -0.445417 -0.247034 -0.162709 -0.407958 -0.086496 -0.064534 -0.235690 -0.218901 -0.345411 -0.145991 0.221187 0.137389 0.084619 -0.422443 0.273234 0.249684 0.272233 0.278502 0.222956 0.203290 0.293654 0.363556 0.240679 0.243628 0.360082 0.340419 0.00000 1.42906560e+00 -9.10386270e-01 1.28729180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6323 -2.3140 0.3272 4.3192 -109.0704 -102.8729 -95.8330 -6.4898 0.1748 10.7547 -6.4784 -0.2808 6.7591 -6.4898 0.1748 10.7547 62.2636 -21.8947 -9.0063 27.3957 8.4610 -18.4620 -0.6818 1.0335 -23.5321 12.6044 -4170.0892 -1840.6146 -328.4076 -116.2389 63.4224 -4.8581 157.8406 83.6248 52.7258 -702.0906 -628.6693 -318.7274 42.4115 -7.9814 29.6754 0 -872.8103581 9.115E-9 5.33E-5 -4.8164951,-0.208748,5.0252431,-4.8250165,0.1299586,7.9958347 C01 [X(C10H12N2O5)] 1.4290656 -0.9103863 0.1287292 @ -0.000079992 0.000074301 0.000127540 0.000011965 -0.000021916 0.000011047 0.000025934 0.000017202 0.000023522 0.000015069 0.000071274 -0.000034046 -0.000050384 0.000008178 -0.000005613 -0.000166596 0.000037691 0.000045023 -0.000006411 0.000065716 -0.000003770 0.000217112 -0.000133852 -0.000127687 0.000058901 0.000032301 0.000001250 -0.000012695 0.000066972 0.000021565 -0.000021876 -0.000077793 -0.000036086 -0.000069119 0.000018847 -0.000017062 0.000063697 0.000028551 -0.000019033 -0.000026366 -0.000123915 -0.000023153 -0.000100260 -0.000026749 -0.000026721 0.000159795 0.000001402 0.000016956 0.000017460 0.000007701 0.000009798 -0.000017077 0.000007477 0.000003925 0.000005255 0.000001826 -0.000017828 0.000028307 -0.000000913 -0.000011081 -0.000020165 0.000008158 0.000002012 0.000012298 0.000007885 0.000005766 0.000000203 0.000009591 0.000010688 -0.000000801 -0.000023243 0.000000570 -0.000017390 -0.000019398 0.000010313 0.000001971 0.000020499 -0.000000482 -0.000011756 -0.000033770 0.000010605 0.000002552 0.000004053 -0.000011445 -0.000019631 -0.000028076 0.000033425 228.11739999999986 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000196956 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16238.inp" -scrdir="/scratch/" chk=000196956-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 000196956 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000180 0.000062 0.056308 0.020913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.295224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.4131881865 194 456 194 63 63 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 0 228.11739999999986 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716289 0.000000 3.851108 7.436540 0.000000 4.958571 5.472922 6.367929 0.000000 6.199865 8.682999 4.677050 4.314562 0.000000 2.425803 5.488054 2.363877 4.236629 4.124092 0.000000 4.557308 7.683088 2.341479 4.858123 2.337224 2.362821 0.000000 1.480874 4.676450 2.834659 5.093719 5.611393 1.490624 3.736708 0.000000 1.491589 2.384364 5.163135 5.216690 7.270413 3.513928 5.806189 2.423284 0.000000 2.375337 4.234882 4.010727 5.338917 6.434290 2.519983 4.774359 1.518588 2.360038 0.000000 2.378673 2.980687 5.147390 5.400829 7.300862 3.464317 5.814808 2.364679 1.513368 1.354596 0.000000 2.477601 1.469436 6.185907 4.499031 7.369437 4.226976 6.335719 3.567636 1.538943 3.522947 2.571168 0.000000 2.976369 5.202426 3.620203 2.874420 3.638624 1.391252 2.714350 2.495783 3.742429 3.066150 3.705227 3.959588 0.000000 3.473902 6.844259 1.260132 5.144293 3.664631 1.422280 1.402918 2.498987 4.752908 3.652006 4.739648 5.541208 2.456886 0.000000 4.233293 6.304436 4.158596 2.484565 2.436069 2.436523 2.424705 3.782364 5.050936 4.387281 5.047815 5.059667 1.373729 2.898498 0.000000 4.976994 7.575014 3.685414 3.784040 1.266053 2.860528 1.427212 4.348106 6.050178 5.189666 6.065692 6.255664 2.450196 2.546812 1.467147 0.000000 5.245437 6.516898 5.676180 1.474845 2.963360 3.828085 3.829185 5.015127 5.792252 5.385592 5.801394 5.421448 2.526666 4.416089 1.517831 2.573435 0.000000 2.122843 5.526396 2.259485 6.077184 5.987855 2.071675 3.844615 1.104629 3.164603 2.216883 3.136908 4.461203 3.356115 2.454019 4.505273 4.765481 5.865292 0.000000 2.114083 2.579185 5.692037 6.261500 8.228628 4.380074 6.632495 3.116324 1.107709 3.077400 2.176678 2.158938 4.777783 5.484241 6.086765 7.002661 6.867244 3.565752 0.000000 3.416691 5.109009 4.161770 5.794264 6.536858 2.947593 4.907844 2.291158 3.423820 1.091629 2.196661 4.517917 3.484087 3.864972 4.656701 5.347519 5.652324 2.737736 4.088068 0.000000 3.420335 2.854553 6.159765 5.896038 8.136015 4.455425 6.771666 3.428589 2.285326 2.197126 1.091240 2.981273 4.543936 5.743809 5.825641 6.930958 6.405988 4.155867 2.712340 2.683568 0.000000 2.677034 2.145934 6.376743 4.749318 7.501379 4.593597 6.509294 4.020746 2.168646 4.322640 3.501788 1.108809 4.369975 5.770602 5.351116 6.443159 5.709388 4.795853 2.491315 5.373032 4.013812 0.000000 2.773636 2.140841 6.058446 3.438658 6.594721 3.866802 5.827818 3.573738 2.189938 3.505639 2.795447 1.109991 3.266008 5.224382 4.230897 5.540100 4.415206 4.603640 3.089414 4.385331 3.210876 1.808597 0.000000 2.803618 4.250136 4.472348 2.562002 4.564606 2.111532 3.805354 2.633106 3.137607 2.797532 3.071695 3.121418 1.092553 3.413377 2.145693 3.453281 2.748698 3.681564 4.235518 3.341016 3.779521 3.691217 2.311635 0.000000 5.391332 8.654903 2.531794 5.766680 2.527199 3.283497 1.025410 4.548588 6.704676 5.626951 6.723294 7.293047 3.739746 2.061866 3.352062 2.094810 4.653397 4.461562 7.467752 5.693382 7.693062 7.413754 6.825251 4.830528 0.000000 6.026730 7.427761 6.126700 2.154464 2.576270 4.557674 4.041191 5.842949 6.696676 6.371106 6.820707 6.281653 3.380784 4.891619 2.151816 2.651682 1.107531 6.606055 7.740362 6.647660 7.469624 6.428553 5.304959 3.749327 4.696143 0.000000 5.867913 6.876984 6.179700 2.043419 3.417224 4.328273 4.363382 5.468001 6.265861 5.577235 6.024726 5.934160 3.049829 4.939733 2.178855 3.133992 1.103349 6.336547 7.368846 5.660881 6.495865 6.381068 4.883465 3.154468 5.156649 1.784747 0.000000 4.472508 0.988623 8.192405 5.488001 9.034701 6.161539 8.245109 5.495462 3.266056 5.118066 3.907124 2.031290 5.708629 7.519326 6.677036 7.999880 6.687890 6.384756 3.469256 5.975022 3.742652 2.404297 2.461897 4.720462 9.228170 7.538882 7.054407 0.000000 4.755278 5.402057 6.329139 0.991414 4.417242 4.302602 4.883155 5.114933 5.120393 5.577691 5.576285 4.315988 3.067674 5.149610 2.734879 3.892142 2.020128 6.049120 6.093048 6.175164 6.162538 4.334196 3.364201 2.834986 5.757590 2.386194 2.869805 5.369931 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:11,10,13,17,12,15,9,8,16,14,7,6,4,2,5,3,1/CRV:1.3,2.3,3.3,6.3,9.3,10.3,15.1,16.1/rA:29OOO1OO1NNCCC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s8;s9s10;s2s9;s6;s3s6s7;s13;s5s7s15;s4s15;s8;s9;s10;s11;s12;s12;s13;s7;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6734600 0.3206285 0.2350526 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= 8001 NPrTT= 41434 LenC2= 7236 LenP2D= 24074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.40D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -872.436346800880 -871.961377560810 0.474969240070 -872.527884949505 -0.566507388695 -872.799489390848 -0.271604441343 -872.806932792080 -0.007443401232 -872.809884091280 -0.002951299200 -872.810278147573 -0.000394056293 -872.810393539553 -0.000115391980 -872.810421456114 -0.000027916561 -872.810423148161 -0.000001692047 -872.810354063259 0.000069084901 -872.810353998587 0.000000064673 -872.810354310758 -0.000000312171 -872.810354438670 -0.000000127912 -872.810354480421 -0.000000041751 -872.810354483939 -0.000000003518 -872.810354483990 -0.000000000051 -872.810354484041 -0.000000000051 -872.810354484029 0.000000000012 -872.810354484 19 8.689313924091e+02 -4.503565042206e+03 1.531410107126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 18915 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= 9.17D-15 1.11D-09 XBig12= 3.55D+02 8.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.64D+02 2.22D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 6.00D-01 8.30D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 5.43D-04 1.58D-03. 73 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 1.18D-07 3.07D-05. 9 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 9.25D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.24D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.096 0.251 143.637 -2.207 0.173 88.221 337.498 19.219 275.143 -6.116 5.350 146.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.300S 2017-10-30T22:17:39.000+01:00 -18.79130 -18.78209 -18.77722 -18.76267 -18.75532 -14.08130 -14.06324 -10.05948 -10.02730 -10.01451 -9.97863 -9.97720 -9.96700 -9.96279 -9.93740 -9.93624 -9.93561 -1.00167 -0.97259 -0.96440 -0.94743 -0.94241 -0.90749 -0.86181 -0.75563 -0.74722 -0.71570 -0.65765 -0.64751 -0.62595 -0.59205 -0.55685 -0.53878 -0.53012 -0.51024 -0.48639 -0.47904 -0.46445 -0.45328 -0.44246 -0.43221 -0.41925 -0.40774 -0.40144 -0.39899 -0.39138 -0.38610 -0.37425 -0.36376 -0.35890 -0.34508 -0.32735 -0.30723 -0.30338 -0.29547 -0.26503 -0.25638 -0.25486 -0.24626 -0.24104 -0.23431 -0.22445 -0.21615 -0.08869 -0.06058 -0.04849 0.00361 0.01811 0.04477 0.05741 0.06094 0.07096 0.08730 0.09398 0.10369 0.10995 0.11074 0.11307 0.11983 0.12169 0.13458 0.14231 0.14581 0.15962 0.16644 0.17629 0.18133 0.18778 0.19272 0.20448 0.21809 0.23048 0.23961 0.24270 0.25421 0.26930 0.27162 0.28257 0.28731 0.29763 0.30348 0.30862 0.31926 0.32542 0.32910 0.33716 0.34802 0.35039 0.35738 0.36969 0.37441 0.38056 0.39284 0.41200 0.41454 0.42776 0.45213 0.45571 0.46325 0.47002 0.48269 0.50130 0.52648 0.53415 0.54415 0.56880 0.57342 0.59815 0.61593 0.62171 0.64003 0.66005 0.67620 0.70775 0.72431 0.73858 0.74213 0.75926 0.78513 0.79733 0.80331 0.81074 0.81644 0.82928 0.83406 0.85810 0.86495 0.88068 0.89253 0.91680 0.93739 0.94856 0.95821 0.97452 1.01252 1.02159 1.03195 1.04735 1.05454 1.07523 1.10787 1.11832 1.14010 1.17505 1.19642 1.20302 1.23617 1.24597 1.33224 1.36550 1.43358 1.50435 1.59880 1.63409 1.66558 1.69390 1.74340 22.27987 22.38262 22.39101 22.48958 22.51682 22.54030 22.57431 22.59252 22.68033 22.71663 31.44357 31.47316 41.44994 41.45907 41.52776 41.53410 41.55024 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.283765 -0.462472 -0.256295 -0.445421 -0.247035 -0.162966 -0.408028 -0.086417 -0.064712 -0.235633 -0.219004 -0.345254 -0.145824 0.221439 0.137142 0.084668 -0.422414 0.273282 0.249725 0.272230 0.278526 0.222924 0.203278 0.293626 0.363546 0.240705 0.243650 0.360079 0.340420 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 15 16 17 O O O O O N N C C C C C C C C C C -0.283765 -0.102393 -0.256295 -0.105001 -0.247035 -0.162966 -0.044482 0.186865 0.185013 0.036597 0.059522 0.080947 0.147802 0.221439 0.137142 0.084668 0.061941 0.00000 -1.50704870e+00 7.71500471e-01 1.43591282e-01 1.81096232e+02 2.51224097e-01 1.43637002e+02 -2.20667878e+00 1.73073058e-01 8.82211231e+01 -6.6193 -4.7168 0.0007 0.0008 0.0010 7.9667 27.7369 34.2529 56.6231 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 27.6761 34.1899 56.6182 71.0254 81.7864 109.0172 126.6394 174.3463 196.4512 209.0362 240.3573 242.5936 250.7062 295.9945 323.3922 357.1388 375.7281 407.6900 418.8372 458.5491 504.6654 526.7330 576.7211 625.6684 688.2534 700.6087 716.9798 735.7888 749.2846 773.1580 784.1897 787.2715 839.8722 867.5731 892.5798 912.9870 948.3805 952.8509 974.1308 978.7104 980.6926 1012.4707 1056.6825 1066.7143 1081.6784 1113.4019 1126.7910 1163.5276 1174.1789 1203.2345 1213.7386 1238.1623 1252.1093 1280.6855 1306.7271 1308.7231 1324.2016 1346.8701 1351.2494 1364.1539 1383.9789 1403.8142 1437.1574 1473.0565 1479.4597 1612.2506 1628.0310 1641.0643 1665.8637 2956.8127 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