Gaussian 09 GINC-KIMIK2065 CBGUSER 000212045 EM64L-G09RevD.01 16-Nov-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 214.1106999999999 0 1 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19379.inp" -scrdir="/scratch/" chk=000212045.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 000212045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 7 24 11 25 12 15 26 16 27 10 12 21 8 10 17 9 13 11 14 18 19 12 20 15 22 16 23 16 1.4415 0.9776 1.4246 1.0008 1.2181 1.3683 1.0004 1.3778 0.9904 1.4733 1.3937 1.0213 1.5169 1.5453 1.1212 1.401 1.4123 1.5152 1.4099 1.1146 1.1166 1.5411 1.1181 1.3909 1.0928 1.3865 1.0941 1.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 15 16 10 10 12 1 1 1 8 8 10 7 7 9 8 8 11 6 6 6 7 7 18 2 2 2 9 9 12 3 3 6 8 8 15 9 9 16 4 4 13 5 5 14 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 27 12 21 21 8 10 17 10 17 17 9 13 13 11 14 14 7 18 19 18 19 19 9 12 20 12 20 20 6 11 11 15 22 22 16 23 23 13 16 16 14 15 15 110.7313 110.1907 110.7005 111.4912 119.9448 116.4143 117.7768 104.0528 108.9775 108.3346 118.5082 108.6117 107.9683 126.6344 113.7032 119.6577 123.5952 120.1092 116.293 114.0063 108.2698 109.6306 109.3255 109.6912 105.5656 111.6617 107.8258 102.9411 110.0704 111.2003 112.9278 121.797 121.2243 116.8973 120.3831 120.514 119.0808 119.9403 118.9315 121.128 117.833 122.6785 119.4865 124.8997 114.7119 120.3883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 26 26 27 27 12 12 12 21 21 21 10 10 21 21 1 1 10 10 17 17 1 1 1 8 8 8 17 17 17 7 7 13 13 7 7 9 9 8 8 8 14 14 14 8 8 11 11 2 2 9 9 20 20 8 8 22 22 9 9 23 23 4 4 13 13 1 1 1 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 11 11 11 15 15 16 16 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 8 10 17 9 12 20 13 16 14 15 7 18 19 7 18 19 3 11 3 11 9 13 9 13 9 13 6 18 19 6 18 19 6 18 19 11 14 11 14 15 22 15 22 2 12 20 2 12 20 16 23 16 23 3 6 3 6 3 6 4 16 4 16 5 15 5 15 5 14 5 14 165.8498 -66.823 50.4112 90.4152 -30.6217 -150.2104 178.724 -1.7927 -1.5646 178.4453 -64.6223 173.4716 58.7771 87.8341 -34.072 -148.7665 171.1674 -12.0748 19.0774 -164.1648 120.4862 -60.3188 -0.6743 178.5207 -124.2708 54.9243 -60.3449 60.9775 176.2886 58.274 179.5964 -65.0925 -177.8113 -56.4889 58.8221 -2.4871 176.9131 178.3611 -2.2388 -177.8272 3.8985 1.4294 -176.8448 -173.3279 -53.6058 72.3091 7.2509 126.973 -107.1121 1.4777 -178.3525 -179.0796 1.0902 16.7087 -160.0689 -105.3168 77.9056 129.7528 -47.0249 179.6395 0.1392 -2.0616 178.4381 -179.8838 0.1059 -0.0574 179.9323 -0.3964 179.6129 179.0786 -0.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6480 LenP2D= 22159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.00D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00577 0.00894 0.01076 0.01122 0.01313 0.01389 0.01575 0.01951 0.01972 0.01987 0.02039 0.02060 0.02084 0.02107 0.02121 0.02169 0.03387 0.03871 0.04806 0.05291 0.05793 0.06551 0.06852 0.07815 0.08262 0.09572 0.10587 0.14733 0.15651 0.15809 0.15986 0.15996 0.16037 0.16145 0.16674 0.16829 0.17992 0.20432 0.22032 0.23203 0.23666 0.24083 0.24961 0.25033 0.25217 0.25809 0.27337 0.28308 0.30283 0.31448 0.31764 0.31993 0.32152 0.33739 0.34137 0.34507 0.35073 0.37872 0.39767 0.41348 0.41913 0.42859 0.44063 0.44894 0.45561 0.46343 0.46992 0.47814 0.48318 0.49419 0.49886 0.51343 0.51943 0.86756 RFO step: Lambda=-3.18184472D-07. 1 2 0.00084602 0.00000092 0.00000082 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.80880 1.87563 2.74199 1.90033 2.40289 2.64163 1.87733 2.67006 1.86513 2.77479 2.58681 1.93164 2.88950 2.91634 2.10549 2.69571 2.68451 2.92046 2.67991 2.08801 2.09237 2.93266 2.09525 2.64656 2.06675 2.64563 2.07052 2.68162 1.89952 1.83775 1.89724 1.95056 2.14393 2.08401 2.04132 1.86281 1.91373 1.89845 2.03765 1.88749 1.86042 2.20630 1.99773 2.07910 2.18173 2.07826 2.02315 1.98817 1.88051 1.91600 1.89932 1.91405 1.86119 1.95365 1.87094 1.86753 1.93394 1.92087 1.91504 2.16713 2.08533 2.03072 2.12132 2.09345 2.06792 2.10888 2.04697 2.12728 2.10265 2.10565 2.07488 2.18655 1.99274 2.10389 2.75155 -1.30936 0.71887 1.91706 -0.20705 -2.26041 3.12963 -0.01310 -0.03030 3.11476 -1.27250 2.90182 0.88148 1.68499 -0.42387 -2.44421 3.11012 -0.02877 0.14841 -2.99047 2.13408 -1.01904 -0.01275 3.11731 -2.10914 1.02092 -1.11795 0.98037 3.01019 1.00235 3.10068 -1.15269 3.11310 -1.07176 0.95806 -0.00803 3.12241 -3.13760 -0.00716 -3.13036 0.04562 0.00060 -3.10660 -3.02891 -0.94143 1.17984 0.12352 2.21100 -1.95091 0.01027 3.14151 -3.14148 -0.01025 0.20864 -2.93552 -1.92777 1.21125 2.23072 -0.91344 -3.13970 0.00301 -0.03201 3.11070 3.13853 -0.00673 0.00778 -3.13749 -0.00214 -3.14045 3.13833 0.00002 -0.00005 0.00004 0.00007 -0.00004 0.00006 0.00005 -0.00003 0.00006 0.00000 -0.00007 -0.00015 0.00005 -0.00003 0.00003 0.00001 0.00007 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00013 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00010 -0.00010 0.00001 0.00005 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00006 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00006 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00008 0.00002 0.00007 -0.00007 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00008 -0.00001 0.00008 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00016 -0.00008 -0.00005 0.00002 -0.00005 -0.00002 0.00003 0.00004 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00003 0.00024 0.00017 0.00025 0.00001 -0.00003 -0.00001 0.00003 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00018 0.00000 -0.00019 -0.00001 0.00004 -0.00007 0.00011 0.00000 0.00004 -0.00007 0.00012 0.00014 0.00012 0.00002 0.00004 0.00002 0.00008 0.00010 0.00008 -0.00006 -0.00020 0.00005 -0.00009 0.00014 0.00012 0.00004 0.00001 -0.00015 -0.00012 -0.00016 -0.00001 0.00001 -0.00003 0.00009 0.00011 -0.00004 -0.00001 0.00048 0.00030 0.00032 0.00014 0.00038 0.00020 -0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00003 -0.00006 -0.00002 -0.00016 0.00006 0.00011 -0.00011 -0.00005 0.00007 -0.00005 0.00005 -0.00001 -0.00021 -0.00030 0.00007 0.00001 0.00012 0.00004 0.00012 -0.00009 -0.00022 -0.00005 -0.00002 0.00005 0.00049 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00009 0.00010 -0.00034 -0.00037 0.00014 0.00010 0.00014 -0.00028 0.00020 0.00000 0.00038 -0.00017 -0.00016 -0.00021 -0.00013 0.00011 0.00002 0.00001 -0.00002 0.00001 0.00013 -0.00010 0.00005 -0.00016 -0.00016 0.00025 -0.00016 0.00059 0.00003 0.00013 0.00002 -0.00062 0.00005 0.00034 -0.00039 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00001 0.00010 -0.00010 0.00000 -0.00001 0.00005 -0.00004 -0.00322 -0.00330 -0.00334 0.00096 0.00050 0.00091 -0.00027 -0.00016 -0.00002 -0.00021 0.00063 0.00081 0.00055 0.00032 0.00050 0.00024 -0.00073 -0.00148 -0.00046 -0.00121 -0.00123 -0.00129 -0.00126 -0.00133 -0.00076 -0.00082 0.00103 0.00088 0.00100 0.00117 0.00102 0.00114 0.00070 0.00055 0.00066 0.00041 0.00010 0.00048 0.00017 -0.00007 -0.00011 -0.00013 -0.00017 -0.00065 0.00009 -0.00059 -0.00034 0.00039 -0.00029 -0.00008 -0.00041 -0.00037 -0.00070 0.00040 0.00111 0.00013 0.00084 0.00044 0.00115 0.00011 0.00000 0.00015 0.00004 -0.00025 -0.00005 0.00010 0.00030 0.00015 -0.00002 0.00027 0.00009 -0.00020 0.00003 0.00006 -0.00012 -0.00008 0.00003 -0.00007 0.00002 -0.00001 -0.00019 -0.00027 0.00006 -0.00001 0.00014 0.00005 0.00009 -0.00008 -0.00020 -0.00003 -0.00002 0.00006 0.00046 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00010 0.00007 -0.00035 -0.00041 0.00013 0.00002 0.00015 -0.00021 0.00013 -0.00001 0.00040 -0.00017 -0.00013 -0.00017 -0.00015 0.00011 0.00004 -0.00006 -0.00003 0.00009 0.00014 -0.00007 0.00004 -0.00017 -0.00015 0.00023 0.00000 0.00051 -0.00001 0.00015 -0.00003 -0.00064 0.00008 0.00038 -0.00046 0.00000 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00006 -0.00007 0.00001 -0.00002 0.00006 -0.00004 -0.00320 -0.00333 -0.00331 0.00121 0.00067 0.00116 -0.00026 -0.00019 -0.00003 -0.00018 0.00057 0.00075 0.00050 0.00027 0.00046 0.00020 -0.00091 -0.00147 -0.00065 -0.00122 -0.00119 -0.00136 -0.00115 -0.00133 -0.00072 -0.00090 0.00116 0.00103 0.00112 0.00119 0.00106 0.00115 0.00078 0.00065 0.00075 0.00035 -0.00010 0.00053 0.00008 0.00007 0.00001 -0.00009 -0.00015 -0.00079 -0.00004 -0.00076 -0.00035 0.00040 -0.00032 0.00001 -0.00030 -0.00041 -0.00071 0.00088 0.00142 0.00045 0.00099 0.00082 0.00135 0.00008 0.00002 0.00015 0.00008 -0.00024 -0.00008 0.00009 0.00024 0.00014 0.00000 0.00021 0.00007 2.80859 1.87566 2.74205 1.90021 2.40281 2.64165 1.87726 2.67008 1.86512 2.77460 2.58654 1.93170 2.88949 2.91647 2.10554 2.69580 2.68442 2.92026 2.67987 2.08799 2.09243 2.93311 2.09524 2.64654 2.06679 2.64567 2.07052 2.68173 1.89959 1.83740 1.89683 1.95069 2.14395 2.08416 2.04111 1.86294 1.91372 1.89884 2.03748 1.88735 1.86025 2.20615 1.99784 2.07914 2.18167 2.07822 2.02324 1.98830 1.88044 1.91604 1.89914 1.91390 1.86142 1.95365 1.87145 1.86752 1.93410 1.92084 1.91441 2.16721 2.08571 2.03026 2.12131 2.09350 2.06788 2.10891 2.04696 2.12726 2.10271 2.10558 2.07490 2.18653 1.99280 2.10385 2.74835 -1.31269 0.71556 1.91826 -0.20637 -2.25925 3.12937 -0.01330 -0.03033 3.11458 -1.27194 2.90257 0.88198 1.68526 -0.42341 -2.44401 3.10921 -0.03024 0.14776 -2.99169 2.13290 -1.02041 -0.01390 3.11598 -2.10986 1.02002 -1.11680 0.98140 3.01131 1.00354 3.10174 -1.15154 3.11388 -1.07111 0.95880 -0.00768 3.12231 -3.13707 -0.00708 -3.13029 0.04563 0.00051 -3.10676 -3.02971 -0.94146 1.17908 0.12317 2.21141 -1.95123 0.01027 3.14121 3.14130 -0.01096 0.20953 -2.93410 -1.92732 1.21224 2.23154 -0.91209 -3.13962 0.00302 -0.03186 3.11078 3.13830 -0.00681 0.00786 -3.13725 -0.00200 -3.14044 3.13854 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000032 0.003226 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.743798e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 7 24 11 25 12 15 26 16 27 10 12 21 8 10 17 9 13 11 14 18 19 12 20 15 22 16 23 16 1.4864 0.9925 1.451 1.0056 1.2716 1.3979 0.9934 1.4129 0.987 1.4684 1.3689 1.0222 1.5291 1.5433 1.1142 1.4265 1.4206 1.5454 1.4181 1.1049 1.1072 1.5519 1.1088 1.4005 1.0937 1.4 1.0957 1.4191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 11 15 16 10 10 12 1 1 1 8 8 10 7 7 9 8 8 11 6 6 6 7 7 18 2 2 2 9 9 12 3 3 6 8 8 15 9 9 16 4 4 13 5 5 14 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 27 12 21 21 8 10 17 10 17 17 9 13 13 11 14 14 7 18 19 18 19 19 9 12 20 12 20 20 6 11 11 15 22 22 16 23 23 13 16 16 14 15 15 108.8344 105.2954 108.7041 111.7587 122.8381 119.4048 116.9592 106.7312 109.6488 108.7729 116.7488 108.1449 106.5941 126.4117 114.4617 119.1235 125.0042 119.0753 115.9177 113.9135 107.7456 109.7786 108.8228 109.6668 106.6381 111.9358 107.1969 107.0016 110.8068 110.0579 109.7238 124.1675 119.4808 116.3515 121.5425 119.9457 118.4834 120.8301 117.2828 121.8843 120.473 120.6448 118.8821 125.2799 114.1755 120.5442 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 24 24 24 25 25 25 26 26 27 27 12 12 12 21 21 21 10 10 21 21 1 1 10 10 17 17 1 1 1 8 8 8 17 17 17 7 7 13 13 7 7 9 9 8 8 8 14 14 14 8 8 11 11 2 2 9 9 20 20 8 8 22 22 9 9 23 23 4 4 13 1 1 1 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 7 11 11 11 15 15 16 16 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 8 10 17 9 12 20 13 16 14 15 7 18 19 7 18 19 3 11 3 11 9 13 9 13 9 13 6 18 19 6 18 19 6 18 19 11 14 11 14 15 22 15 22 2 12 20 2 12 20 16 23 16 23 3 6 3 6 3 6 4 16 4 16 5 15 5 15 5 14 5 157.6523 -75.0207 41.1882 109.8392 -11.8629 -129.512 179.3144 -0.7508 -1.7359 178.4627 -72.9091 166.2621 50.5051 96.543 -24.2859 -140.0428 178.1967 -1.6483 8.5035 -171.3416 122.274 -58.3869 -0.7305 178.6086 -120.8447 58.4944 -64.054 56.1712 172.4711 57.4305 177.6557 -66.0444 178.3674 -61.4074 54.8925 -0.4598 178.901 -179.7712 -0.4103 -179.3565 2.6136 0.0346 -177.9952 -173.5439 -53.9398 67.5998 7.0772 126.6812 -111.7792 0.5883 179.9951 180.0062 -0.587 11.9544 -168.1929 -110.4533 69.3994 127.8109 -52.3364 -179.8917 0.1724 -1.8339 178.2302 179.8248 -0.3856 0.4457 -179.7647 -0.1227 -179.9345 179.8131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405197 0.000000 4.463372 2.650208 0.000000 4.932137 6.310778 7.032944 0.000000 6.157912 4.919142 6.360783 2.738078 0.000000 2.946863 3.654326 2.283747 6.718356 6.798913 0.000000 1.441486 4.542129 4.207456 4.810000 5.684089 2.531961 0.000000 2.332531 3.757058 4.025541 3.664263 4.178871 3.151265 1.516889 0.000000 3.481398 2.432875 3.338251 4.176886 3.717025 3.173978 2.607683 1.401014 0.000000 2.431976 4.224569 3.604446 6.227022 6.678606 1.473273 1.545276 2.631796 3.099273 0.000000 4.092098 1.424585 2.409430 5.690586 4.935966 2.502214 3.145335 2.570594 1.515217 2.841735 0.000000 3.654557 2.397657 1.218135 6.401107 5.965203 1.393739 3.133166 3.066133 2.504746 2.482533 1.541145 0.000000 2.786465 4.853161 5.212490 2.363042 3.640887 4.463872 2.453172 1.412325 2.432217 3.871925 3.850894 4.381422 0.000000 4.609494 2.671307 4.148342 3.701456 2.450804 4.502476 3.874951 2.435701 1.409941 4.507224 2.485252 3.607771 2.807571 0.000000 4.089874 4.978270 5.754228 1.368311 2.357180 5.474895 3.758756 2.432341 2.809266 5.057228 4.322475 5.082829 1.390878 2.436585 0.000000 4.849377 4.052051 5.294818 2.448105 1.377753 5.484901 4.315304 2.804948 2.421085 5.309167 3.773983 4.759727 2.429298 1.386496 1.421481 0.000000 2.086056 5.336872 5.272408 4.878752 6.051888 3.466965 1.121155 2.154876 3.329584 2.171125 3.951550 4.145688 2.680987 4.471802 4.001103 4.734627 0.000000 2.692861 5.278248 4.389472 6.992922 7.695512 2.107722 2.184087 3.556234 4.191103 1.114615 3.926219 3.385415 4.637056 5.594559 5.921808 6.319193 2.472385 0.000000 3.396595 3.964313 3.961195 6.500267 6.703917 2.126642 2.190298 2.949628 3.136230 1.116584 2.666975 2.778530 4.226746 4.472361 5.286808 5.378520 2.494536 1.776813 0.000000 4.485359 1.998243 3.212481 6.204456 5.534520 2.767309 3.291364 2.995150 2.184332 2.735165 1.118086 2.228857 4.296790 3.151569 4.859616 4.382954 3.856576 3.730053 2.129758 0.000000 2.989794 4.466421 2.535354 7.205072 7.451994 1.021330 3.044073 3.805134 3.977781 2.133637 3.418237 2.076626 4.983186 5.258922 6.038544 6.151277 3.977633 2.353292 2.981687 3.777832 0.000000 2.601062 5.851750 5.937015 2.573822 4.502657 4.908325 2.616685 2.180835 3.425666 4.158135 4.745335 5.086203 1.092760 3.899904 2.146191 3.417426 2.567230 4.699228 4.633609 5.116971 5.290453 0.000000 5.540317 2.219080 4.182678 4.607134 2.747191 4.952631 4.763499 3.418549 2.162778 5.148088 2.641114 3.842129 3.901544 1.094126 3.436974 2.165159 5.398785 6.260863 4.992740 3.277473 5.733747 4.993937 0.000000 0.977550 6.199056 5.095812 5.689144 7.088485 3.321853 2.007762 3.202786 4.368761 2.676546 4.844539 4.290330 3.605135 5.547380 4.948082 5.782446 2.304088 2.516641 3.665050 5.107845 3.192490 3.216640 6.470630 0.000000 5.557986 1.000751 2.165346 6.566438 5.126613 3.769491 4.926453 4.147019 2.882715 4.617738 2.003762 2.385070 5.186935 3.032345 5.270230 4.333162 5.844520 5.637606 4.560022 2.815681 4.405438 6.166926 2.548959 6.368294 0.000000 5.826555 6.545352 7.472861 1.000395 2.252664 7.403613 5.658248 4.389973 4.647702 7.007779 6.126970 6.931974 3.211423 3.880307 1.959794 2.503255 5.777903 7.838267 7.220382 6.675361 7.920276 3.555773 4.615142 6.624307 6.766788 0.000000 6.751072 4.624092 6.299547 3.725085 0.990410 7.003232 6.198344 4.683783 3.939750 7.018103 4.924662 6.015749 4.389453 2.543179 3.216738 1.969502 6.642514 8.084101 6.963659 5.525997 7.690546 5.333334 2.417411 7.703459 4.793409 3.218998 0.000000 0.8255382 0.4221024 0.3051220 -14.03304 -10.00851 -9.97203 -9.96951 -9.96837 -9.96319 -9.95725 -9.91598 -9.91417 -9.90475 -9.89872 -1.00096 -0.99218 -0.97196 -0.95651 -0.93895 -0.85891 -0.78958 -0.71375 -0.70463 -0.67628 -0.64122 -0.61146 -0.57505 -0.55175 -0.54092 -0.50805 -0.49829 -0.48501 -0.47503 -0.44665 -0.44502 -0.42823 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85945 0.94541 0.91266 1.27790 1.08190 1.09251 0.47670 0.28863 0.35747 1.13228 0.85951 0.94145 0.89877 1.34231 0.99888 1.12357 0.52725 0.27755 0.34461 1.13243 0.85926 0.96905 0.84199 1.13791 1.18512 1.09128 0.37991 0.34977 0.28270 1.13226 0.85948 0.94638 0.89314 1.00245 1.17162 1.29647 0.22393 0.38988 0.50737 1.13222 0.85956 0.93913 0.89337 1.14329 1.01964 1.31913 0.38917 0.24075 0.52938 1.15921 0.83110 0.83000 0.69987 1.09765 0.96593 1.03607 0.35891 0.09606 0.21642 1.17441 0.81395 0.73918 0.62705 0.90123 0.88486 0.77522 0.09084 0.19487 0.03485 1.17429 0.81388 0.74796 0.40727 0.89917 0.90590 0.81720 -0.10926 -0.25903 0.19526 1.17430 0.81378 0.74871 0.42319 0.89017 0.91892 0.81108 -0.11175 -0.03778 0.17010 1.17432 0.81418 0.72665 0.67278 0.88244 0.87808 0.87511 0.13287 0.17266 0.18946 1.17433 0.81398 0.73775 0.61903 0.90801 0.74158 0.94411 0.09302 0.05602 0.21173 1.17451 0.81401 0.79393 0.22775 0.81354 0.84501 0.84395 0.14542 0.09968 0.11571 1.17429 0.81399 0.74835 0.55229 0.90531 0.94510 0.79702 0.06535 0.21576 0.22592 1.17425 0.81403 0.73972 0.56185 0.89803 0.95150 0.81425 0.05312 0.25128 0.26809 1.17434 0.81393 0.77053 0.30329 0.81877 0.92122 0.83476 -0.00245 0.04135 0.19512 1.17432 0.81395 0.76717 0.28339 0.84240 0.87764 0.85740 0.02165 -0.02965 0.20563 0.51300 0.27729 0.51059 0.25254 0.50838 0.26981 0.50861 0.24134 0.49187 0.18812 0.51072 0.21348 0.50663 0.21084 0.49713 0.16821 0.46789 0.16660 0.46983 0.14735 0.47640 0.14722 0.0653 2.1774 2.0281 2.9764 -89.6795 -80.1974 -96.9907 24.6332 4.0523 4.1674 -0.7236 8.7585 -8.0348 24.6332 4.0523 4.1674 -44.3870 18.2632 -12.1651 -7.9613 11.5771 -4.8701 -5.4462 6.4900 -12.7783 -5.3759 -2606.9102 -1118.9337 -289.5074 172.1161 -9.2543 159.5821 58.6818 -26.5856 21.1182 -624.1176 -515.8958 -299.4698 -22.0205 -36.1065 11.1898 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 0 214.1106999999999 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594171 0.000000 4.767446 2.634238 0.000000 5.066151 6.396104 7.268359 0.000000 6.280469 4.986001 6.507103 2.711597 0.000000 3.012881 3.668102 2.333619 6.742735 6.780479 0.000000 1.486351 4.638824 4.379880 4.904684 5.755497 2.524843 0.000000 2.419876 3.840045 4.199338 3.737871 4.238066 3.111738 1.529057 0.000000 3.598604 2.483787 3.444478 4.245866 3.779281 3.111352 2.638635 1.426507 0.000000 2.476589 4.272570 3.676092 6.297112 6.717471 1.468354 1.543258 2.616064 3.079047 0.000000 4.259380 1.450999 2.442844 5.787298 5.010630 2.483569 3.220861 2.636774 1.545444 2.858530 0.000000 3.855726 2.417703 1.271553 6.550536 6.062198 1.368881 3.225458 3.157763 2.549639 2.491950 1.551894 0.000000 2.871684 4.924263 5.413251 2.429229 3.671218 4.440948 2.480921 1.420580 2.454690 3.878253 3.912912 4.488645 0.000000 4.713146 2.713075 4.239048 3.726043 2.498279 4.440409 3.903909 2.451988 1.418147 4.495575 2.513046 3.649895 2.807068 0.000000 4.183740 5.048864 5.947144 1.397888 2.377466 5.450373 3.801043 2.461909 2.847980 5.073390 4.389868 5.190924 1.400497 2.448060 0.000000 4.946222 4.105975 5.432726 2.447452 1.412934 5.437806 4.351977 2.829244 2.450751 5.312510 3.823846 4.834613 2.427951 1.400005 1.419053 0.000000 2.125212 5.382653 5.397964 5.005493 6.130445 3.441299 1.114177 2.154184 3.331499 2.145964 3.972089 4.188111 2.726680 4.484782 4.059173 4.773476 0.000000 2.679743 5.305995 4.416822 7.073248 7.732086 2.089481 2.168605 3.536852 4.164817 1.104928 3.924520 3.357249 4.647877 5.576616 5.940536 6.320137 2.466651 0.000000 3.431608 4.006446 3.979680 6.561166 6.753293 2.117153 2.181232 2.928605 3.111874 1.107234 2.665275 2.751000 4.221307 4.467796 5.299063 5.387998 2.436777 1.774098 0.000000 4.576106 2.067744 3.200480 6.274805 5.622666 2.729297 3.306578 3.008677 2.189317 2.709253 1.108756 2.190690 4.311744 3.190192 4.899358 4.431420 3.808386 3.691507 2.097908 0.000000 3.172961 4.461032 2.554441 7.352024 7.509744 1.022178 3.131728 3.865946 3.982836 2.162115 3.409580 2.046310 5.081186 5.257060 6.124177 6.187047 4.050840 2.348248 2.966391 3.724391 0.000000 2.659821 5.928501 6.161574 2.642460 4.525933 4.904085 2.637866 2.182953 3.448369 4.172947 4.812012 5.206480 1.093678 3.900378 2.149061 3.413909 2.625140 4.723650 4.629454 5.126693 5.422513 0.000000 5.636342 2.213330 4.190896 4.629873 2.803715 4.869050 4.784718 3.429527 2.153165 5.122788 2.629048 3.833014 3.902361 1.095670 3.452930 2.186546 5.401717 6.226224 4.981148 3.312406 5.683078 4.995688 0.000000 0.992538 6.414505 5.478983 5.768360 7.179430 3.498321 2.036393 3.258847 4.476885 2.774513 5.029995 4.551682 3.637954 5.637290 4.994184 5.848571 2.278697 2.576039 3.714152 5.201268 3.519345 3.210307 6.563826 0.000000 5.743682 1.005611 1.965748 6.882866 5.480996 3.611200 4.993908 4.299442 3.033222 4.527813 1.971416 2.248373 5.397601 3.296751 5.552286 4.636010 5.866633 5.495991 4.440607 2.745428 4.219290 6.365907 2.800050 6.570225 0.000000 5.934453 6.558776 7.635947 0.993439 2.168407 7.369443 5.713158 4.419055 4.660529 7.027770 6.158189 7.016607 3.240787 3.849819 1.957469 2.455820 5.866588 7.871264 7.231034 6.690640 8.004530 3.603779 4.581958 6.686592 7.044338 0.000000 6.879633 4.688597 6.417056 3.696363 0.986984 6.985380 6.272750 4.744929 4.003049 7.059665 4.997610 6.101787 4.417676 2.597466 3.233916 2.001107 6.716809 8.120340 7.020967 5.628839 7.730861 5.355063 2.490845 7.809647 5.157849 3.130229 0.000000 0.7947889 0.4122817 0.2944195 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6456 LenP2D= 22028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.222058649267 -817.182705250952 0.039353398315 -817.439394366090 -0.256689115138 -817.474508794972 -0.035114428882 -817.525122586018 -0.050613791046 -817.527653690474 -0.002531104455 -817.527938424153 -0.000284733679 -817.528006690983 -0.000068266830 -817.528011100647 -0.000004409664 -817.527992270754 0.000018829893 -817.527992328485 -0.000000057731 -817.527992501638 -0.000000173153 -817.527992596466 -0.000000094828 -817.527992613054 -0.000000016588 -817.527992614591 -0.000000001538 -817.527992614605 -0.000000000013 -817.527992614605 0.000000000000 -817.527992615 17 8.144756021968e+02 -4.200937664965e+03 1.426182749920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56871950e-02 8.56667668e-01 7.97920996e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002784635 0.004884925 -0.024979664 -0.001311589 -0.025375161 -0.001694884 0.015256978 -0.045860660 -0.051503439 -0.029379836 -0.001243972 -0.006509725 -0.019544797 -0.017165056 -0.002459759 -0.015841725 0.003744971 0.008404107 0.003466516 0.000987208 0.011525430 -0.001741693 0.010007233 0.004067137 0.000264088 -0.005122279 0.003472371 0.002985291 -0.001653889 0.012769404 0.007340164 0.001232495 0.012293914 0.002831129 0.047824141 0.042446505 0.003462639 -0.000334998 0.001608577 0.001805423 -0.002455174 0.000063299 0.012249418 -0.003519655 0.002749924 0.005594628 0.016652176 -0.000775848 0.002429045 -0.005043446 0.001218336 -0.003418509 -0.003873345 -0.001817141 0.000255557 0.001928422 -0.005101146 0.001052599 0.004763476 -0.008172526 0.002323709 -0.004557774 -0.002502433 -0.000696415 -0.000093402 0.000445635 0.001420325 -0.000288009 0.000525033 0.006042034 0.011678180 0.001020701 0.003113026 0.005650840 0.002431294 0.005426806 0.004507936 0.001085076 -0.002600176 0.002724818 -0.000610180 0.051503439 0.013151046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.541626451736 -817.541645647344 -0.000019195608 -817.541641901516 0.000003745829 -817.541646752042 -0.000004850527 -817.541646986942 -0.000000234900 -817.541646995264 -0.000000008322 -817.541646996565 -0.000000001301 -817.541646996582 -0.000000000017 -817.541646996606 -0.000000000024 -817.541646996643 -0.000000000037 -817.541646997 10 8.138579359612e+02 -4.172224920315e+03 1.412157865143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 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 -18.808823 -18.787507 -18.775349 -18.757262 -18.755219 -14.046879 -10.015928 -9.978381 -9.973152 -9.972266 -9.966503 -9.965143 -9.924586 -9.922818 -9.908029 -9.904898 -0.989257 -0.973847 -0.961003 -0.942959 -0.925912 -0.869880 -0.786656 -0.718887 -0.704139 -0.680878 -0.642270 -0.612232 -0.571722 -0.552577 -0.537695 -0.502795 -0.500507 -0.480857 -0.472594 -0.447335 -0.445062 -0.430461 -0.420851 -0.399466 -0.393326 -0.383223 -0.379444 -0.368676 -0.356163 -0.344964 -0.339747 -0.319589 -0.313856 -0.303417 -0.296542 -0.290981 -0.279912 -0.249619 -0.234526 -0.230040 -0.224111 -0.212041 -0.188534 -0.044279 -0.041215 -0.024818 0.011646 0.026735 0.050737 0.058024 0.069294 0.071514 0.080025 0.098486 0.109744 0.115226 0.130434 0.139102 0.148151 0.156535 0.160898 0.165456 0.186560 0.197315 0.202655 0.210973 0.218711 0.223659 0.230890 0.250635 0.268234 0.276554 0.298674 0.298937 0.309897 0.317226 0.324243 0.333632 0.344391 0.345672 0.355834 0.364839 0.371072 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0.01027 0.01547 0.06840 -0.01713 -0.01460 -0.04863 0.00359 0.00054 0.00475 -0.00769 -0.00383 0.00308 -0.00703 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85940 0.94928 0.92768 1.30165 1.03609 1.08279 0.50086 0.26613 0.37529 1.13233 0.85946 0.94369 0.91113 1.27884 0.98270 1.18499 0.49087 0.28483 0.39446 1.13252 0.85920 0.97046 0.87014 1.14117 1.15141 1.08343 0.39746 0.35159 0.32719 1.13230 0.85945 0.94792 0.89964 0.99385 1.16589 1.29742 0.23634 0.38455 0.51489 1.13225 0.85954 0.93993 0.90097 1.12754 1.01857 1.32026 0.39951 0.24791 0.53727 1.15914 0.83117 0.82651 0.68388 1.09736 0.97120 1.05091 0.35096 0.07786 0.23772 1.17445 0.81395 0.73738 0.63534 0.89483 0.87138 0.77723 0.09914 0.17917 0.04882 1.17433 0.81393 0.74655 0.43090 0.89175 0.89335 0.81479 -0.12057 -0.26234 0.20813 1.17436 0.81382 0.74753 0.45685 0.87941 0.90561 0.80394 -0.09047 -0.06936 0.18015 1.17430 0.81418 0.72946 0.65663 0.89457 0.87630 0.87292 0.12987 0.16082 0.18223 1.17436 0.81399 0.73419 0.64381 0.89187 0.74354 0.93974 0.10938 0.05165 0.19284 1.17455 0.81407 0.79175 0.23351 0.81157 0.84393 0.82438 0.15289 0.08880 0.12312 1.17431 0.81402 0.74792 0.55729 0.89931 0.94464 0.79432 0.07025 0.21178 0.23172 1.17428 0.81404 0.74157 0.56831 0.88998 0.95608 0.80259 0.05123 0.24533 0.26217 1.17438 0.81396 0.76881 0.32552 0.80976 0.91648 0.83033 -0.00115 0.02840 0.19762 1.17437 0.81396 0.76547 0.31963 0.83028 0.87142 0.85210 0.01386 -0.03414 0.21125 0.51448 0.27107 0.51365 0.24797 0.51128 0.26283 0.51336 0.24514 0.48903 0.17829 0.51029 0.21922 0.50392 0.20406 0.49116 0.17293 0.46231 0.16541 0.47300 0.14257 0.47776 0.14504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.431580 -0.463298 -0.284573 -0.432251 -0.483742 -0.286706 -0.231705 0.409185 0.198163 -0.491281 -0.295385 0.141420 -0.445570 -0.505591 0.135887 0.181798 0.214451 0.238385 0.225885 0.241497 0.332680 0.270496 0.292016 0.335912 0.372281 0.384428 0.377195 0.00000 4.17265100e-01 1.06015327e+00 9.78909844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0606 2.6946 2.4881 3.8180 -88.5842 -81.8854 -97.4639 25.0957 4.8997 4.8310 0.7269 7.4258 -8.1527 25.0957 4.8997 4.8310 -22.2668 30.2178 -12.2242 -7.8997 7.8284 -0.8272 -3.6862 6.5072 -8.4488 -6.0429 -2682.4488 -1166.5230 -280.5603 222.7839 -6.8985 180.1606 63.8930 -28.4666 26.2948 -648.7061 -529.7893 -314.1777 -19.6087 -23.3576 17.7330 0 -817.541647 3.987E-9 5.739E-5 0.5404647,5.5208853,-6.06135,18.6580036,3.6428341,3.5917126 C01 [X(C10H11N1O5)] 0.4172651 1.0601533 0.9789098 @ 0.000044609 -0.000112712 -0.000011805 -0.000060758 -0.000127266 0.000041105 0.000020089 -0.000014491 -0.000070714 -0.000098769 0.000052420 -0.000024657 -0.000040239 -0.000048805 -0.000005586 -0.000110161 -0.000071815 0.000147212 -0.000043323 0.000093265 -0.000074503 -0.000079768 0.000121550 -0.000011044 0.000049990 -0.000114745 -0.000029492 0.000053641 -0.000070257 -0.000037115 -0.000066202 0.000044667 0.000075024 0.000128970 0.000194187 -0.000058514 0.000050788 -0.000057572 0.000017313 0.000022399 0.000025745 0.000032807 0.000056387 0.000017884 0.000009554 0.000017792 0.000014846 0.000013308 0.000006259 -0.000010450 0.000025080 -0.000008000 -0.000003502 -0.000027624 -0.000036177 -0.000018873 0.000000263 0.000024984 0.000007802 -0.000032846 0.000039344 -0.000030420 -0.000045189 -0.000007860 0.000017517 0.000000562 0.000004708 -0.000005320 -0.000008930 -0.000027404 0.000051193 0.000023821 0.000004155 0.000056213 0.000042403 0.000061038 -0.000013807 0.000008279 -0.000006491 0.000002746 0.000001287 214.1106999999999 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000212045 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19912.inp" -scrdir="/scratch/" chk=000212045-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 000212045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000066 0.011626 0.004347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.6674974764 182 428 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594170 0.000000 4.767447 2.634237 0.000000 5.066151 6.396104 7.268359 0.000000 6.280469 4.986001 6.507103 2.711596 0.000000 3.012881 3.668102 2.333620 6.742735 6.780479 0.000000 1.486350 4.638824 4.379880 4.904684 5.755496 2.524843 0.000000 2.419876 3.840045 4.199338 3.737872 4.238066 3.111739 1.529057 0.000000 3.598604 2.483788 3.444478 4.245866 3.779280 3.111353 2.638635 1.426507 0.000000 2.476589 4.272570 3.676092 6.297112 6.717471 1.468355 1.543258 2.616064 3.079047 0.000000 4.259380 1.450998 2.442844 5.787298 5.010629 2.483570 3.220861 2.636775 1.545444 2.858530 0.000000 3.855725 2.417703 1.271554 6.550536 6.062198 1.368881 3.225458 3.157763 2.549639 2.491950 1.551894 0.000000 2.871684 4.924263 5.413252 2.429229 3.671217 4.440948 2.480921 1.420580 2.454690 3.878253 3.912912 4.488645 0.000000 4.713146 2.713075 4.239048 3.726044 2.498279 4.440410 3.903909 2.451988 1.418147 4.495575 2.513046 3.649895 2.807068 0.000000 4.183741 5.048864 5.947145 1.397888 2.377465 5.450373 3.801043 2.461909 2.847979 5.073390 4.389868 5.190924 1.400498 2.448060 0.000000 4.946222 4.105975 5.432726 2.447452 1.412933 5.437806 4.351977 2.829244 2.450750 5.312510 3.823846 4.834613 2.427952 1.400005 1.419052 0.000000 2.125211 5.382653 5.397964 5.005493 6.130444 3.441299 1.114177 2.154183 3.331499 2.145964 3.972089 4.188111 2.726679 4.484782 4.059173 4.773476 0.000000 2.679743 5.305995 4.416822 7.073248 7.732085 2.089481 2.168606 3.536852 4.164817 1.104928 3.924520 3.357248 4.647877 5.576616 5.940537 6.320137 2.466651 0.000000 3.431608 4.006446 3.979680 6.561167 6.753293 2.117154 2.181232 2.928605 3.111874 1.107234 2.665276 2.751000 4.221307 4.467797 5.299064 5.387999 2.436777 1.774098 0.000000 4.576105 2.067744 3.200480 6.274806 5.622666 2.729297 3.306578 3.008677 2.189318 2.709253 1.108757 2.190690 4.311745 3.190192 4.899359 4.431421 3.808386 3.691506 2.097908 0.000000 3.172961 4.461032 2.554442 7.352024 7.509743 1.022177 3.131728 3.865946 3.982836 2.162116 3.409580 2.046311 5.081186 5.257060 6.124178 6.187047 4.050840 2.348248 2.966392 3.724391 0.000000 2.659821 5.928501 6.161573 2.642461 4.525933 4.904084 2.637865 2.182953 3.448369 4.172947 4.812011 5.206480 1.093677 3.900378 2.149062 3.413909 2.625139 4.723650 4.629454 5.126692 5.422513 0.000000 5.636341 2.213330 4.190896 4.629873 2.803715 4.869049 4.784717 3.429527 2.153165 5.122788 2.629047 3.833014 3.902361 1.095669 3.452929 2.186545 5.401716 6.226223 4.981148 3.312406 5.683078 4.995688 0.000000 0.992538 6.414504 5.478983 5.768360 7.179429 3.498320 2.036393 3.258847 4.476884 2.774513 5.029995 4.551682 3.637954 5.637290 4.994185 5.848571 2.278697 2.576040 3.714152 5.201267 3.519345 3.210307 6.563825 0.000000 5.743682 1.005611 1.965747 6.882866 5.480995 3.611200 4.993907 4.299441 3.033222 4.527812 1.971416 2.248372 5.397601 3.296751 5.552286 4.636010 5.866632 5.495990 4.440607 2.745428 4.219290 6.365907 2.800050 6.570224 0.000000 5.934454 6.558777 7.635948 0.993439 2.168407 7.369443 5.713157 4.419055 4.660529 7.027770 6.158189 7.016608 3.240787 3.849819 1.957468 2.455820 5.866587 7.871264 7.231035 6.690640 8.004530 3.603779 4.581958 6.686591 7.044338 0.000000 6.879632 4.688597 6.417056 3.696363 0.986984 6.985380 6.272749 4.744928 4.003049 7.059664 4.997610 6.101786 4.417676 2.597466 3.233915 2.001107 6.716808 8.120339 7.020967 5.628840 7.730861 5.355063 2.490845 7.809647 5.157849 3.130229 0.000000 C10H11NO5 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 0 214.1106999999999 AuxInfo=1/0/N:13,14,10,8,9,15,16,7,11,12,6,4,5,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,16.1/rA:27OOO1OONCC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s1;s7;s8;s6s7;s2s9;s3s6s11;s8;s9;s4s13;s5s14s15;s7;s10;s10;s11;s6;s13;s14;s1;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7947890 0.4122817 0.2944195 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= 7021 NPrTT= 36415 LenC2= 6456 LenP2D= 22028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.244776791769 -817.157798731930 0.086978059838 -817.428880424269 -0.271081692339 -817.479515668209 -0.050635243939 -817.538288126964 -0.058772458755 -817.541225335248 -0.002937208284 -817.541552579761 -0.000327244513 -817.541633298763 -0.000080719002 -817.541641069169 -0.000007770405 -817.541629467015 0.000011602154 -817.541629444300 0.000000022715 -817.541629733403 -0.000000289103 -817.541629841585 -0.000000108181 -817.541629875987 -0.000000034402 -817.541629878406 -0.000000002419 -817.541629878468 -0.000000000063 -817.541629878483 -0.000000000015 -817.541629878 17 8.138580012398e+02 -4.172224955280e+03 1.412157826685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 2.97D+02 8.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 9.13D+01 1.81D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 3.94D-01 6.88D-02. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 4.69D-04 2.77D-03. 68 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 6.24D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 4.78D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.60D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.856 -8.194 149.123 4.354 -5.026 78.744 288.768 -10.787 299.218 14.013 -16.409 142.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.400S 2017-11-16T10:59:35.000+01:00 -18.80882 -18.78751 -18.77535 -18.75726 -18.75523 -14.04688 -10.01593 -9.97838 -9.97315 -9.97227 -9.96650 -9.96514 -9.92458 -9.92281 -9.90803 -9.90490 -0.98926 -0.97385 -0.96100 -0.94296 -0.92591 -0.86988 -0.78666 -0.71889 -0.70414 -0.68088 -0.64227 -0.61223 -0.57172 -0.55258 -0.53770 -0.50280 -0.50051 -0.48086 -0.47259 -0.44734 -0.44506 -0.43046 -0.42085 -0.39947 -0.39333 -0.38322 -0.37944 -0.36868 -0.35617 -0.34496 -0.33975 -0.31959 -0.31386 -0.30342 -0.29654 -0.29098 -0.27991 -0.24962 -0.23453 -0.23004 -0.22411 -0.21204 -0.18853 -0.04429 -0.04122 -0.02482 0.01165 0.02674 0.05074 0.05802 0.06929 0.07151 0.08003 0.09849 0.10974 0.11522 0.13043 0.13910 0.14815 0.15653 0.16089 0.16546 0.18656 0.19731 0.20266 0.21097 0.21871 0.22364 0.23088 0.25060 0.26822 0.27654 0.29868 0.29893 0.30989 0.31724 0.32423 0.33363 0.34438 0.34565 0.35582 0.36482 0.37107 0.38049 0.39128 0.40370 0.40976 0.42036 0.42257 0.43101 0.45023 0.45312 0.45897 0.46916 0.47749 0.51090 0.52641 0.52766 0.54661 0.56272 0.57391 0.59273 0.61362 0.61643 0.64117 0.64910 0.66331 0.67587 0.69348 0.71309 0.74430 0.74959 0.75907 0.76102 0.79606 0.80757 0.82289 0.83887 0.84431 0.85771 0.87335 0.87774 0.89211 0.89805 0.92782 0.94485 0.95908 0.97438 0.99812 1.00786 1.02727 1.04331 1.06261 1.09948 1.10811 1.11723 1.12631 1.13637 1.18279 1.22504 1.30769 1.31880 1.37063 1.40660 1.49971 1.65819 1.67679 1.70262 1.75079 1.78849 22.26621 22.44966 22.51583 22.55644 22.58329 22.59491 22.65818 22.70079 22.72058 22.79777 31.46878 41.48194 41.50105 41.52698 41.53548 41.55864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.431607 -0.463300 -0.284524 -0.432243 -0.483731 -0.286753 -0.231806 0.409270 0.198057 -0.491201 -0.295225 0.141353 -0.445612 -0.505475 0.135837 0.181773 0.214473 0.238383 0.225864 0.241444 0.332683 0.270516 0.292003 0.335916 0.372279 0.384430 0.377197 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 O O O O O N C C C C C C C C C C -0.095692 -0.091021 -0.284524 -0.047813 -0.106534 0.045930 -0.017334 0.409270 0.198057 -0.026955 -0.053780 0.141353 -0.175096 -0.213471 0.135837 0.181773 0.00000 -4.76326578e-01 1.00055860e+00 -1.01412007e+00 1.63856492e+02 -8.19351671e+00 1.49122943e+02 4.35421305e+00 -5.02628713e+00 7.87444846e+01 -8.2562 -0.0010 0.0003 0.0008 1.8417 7.3898 44.9963 73.4180 94.0391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9873 73.4077 94.0316 146.8414 187.2305 221.2585 231.4283 252.9224 263.2723 278.5586 303.6570 310.3445 323.3388 347.0314 382.9582 409.5976 442.9943 454.0149 478.5542 499.1809 513.1090 537.2721 564.2684 591.8273 619.3121 642.5064 652.1224 697.3696 711.6541 765.5118 781.5812 818.6585 857.0388 865.5802 886.0452 904.1470 940.7058 1020.1588 1043.1704 1054.4823 1101.3998 1128.5624 1149.7830 1172.2731 1188.5804 1201.4203 1217.0312 1237.0598 1256.8289 1275.8716 1302.0064 1313.0235 1336.2120 1352.5393 1390.1014 1407.8563 1410.7882 1420.8263 1444.5745 1468.5486 1510.6120 1606.0807 1634.8627 1643.5720 2928.7037 2967.6938 2997.6368 3060.6489 3139.2458 3167.0258 3326.8374 3529.4038 3534.0137 3549.3962 3619.1562 6.3706 6.3438 8.4925 7.4211 7.2702 6.3085 2.6956 5.1212 1.4899 4.9476 2.4089 1.7247 2.8185 6.9779 4.3521 5.5686 3.0609 2.7523 1.1138 3.2284 2.7063 1.5421 3.4449 3.2608 3.0338 6.4469 3.6458 5.1882 4.1892 5.2196 4.5690 4.3012 2.4688 2.6640 2.4950 1.4796 2.3126 3.6496 4.2704 3.8360 1.8896 2.1416 1.3931 1.5825 1.3262 1.2854 1.4429 1.4380 1.7607 1.3171 1.5661 2.4056 1.8782 1.4699 1.4300 3.7359 2.9351 1.4396 3.0619 1.1113 4.0432 7.4375 7.1754 5.9229 1.0828 1.0827 1.0640 1.1000 1.0907 1.0919 1.0640 1.0649 1.0663 1.0771 1.0665 0.0076 0.0201 0.0442 0.0943 0.1502 0.1820 0.0851 0.1930 0.0608 0.2262 0.1309 0.0979 0.1736 0.4951 0.3761 0.5504 0.3539 0.3343 0.1503 0.4740 0.4198 0.2623 0.6462 0.6729 0.6856 1.5680 0.9135 1.4866 1.2500 1.8022 1.6445 1.6984 1.0684 1.1760 1.1541 0.7126 1.2058 2.2378 2.7380 2.5131 1.3505 1.6071 1.0851 1.2813 1.1038 1.0932 1.2592 1.2966 1.6387 1.2632 1.5642 2.4435 1.9758 1.5843 1.6281 4.3627 3.4419 1.7123 3.7647 1.4120 5.4360 11.3035 11.2994 9.4268 5.4719 5.6181 5.6332 6.0713 6.3332 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