Gaussian 09 GINC-KIMIK2068 CBGUSER 000258512 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.13589999999994 0 1 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22383.inp" -scrdir="/scratch/" chk=000258512.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 000258512 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 14 14 14 15 13 8 10 12 11 16 20 10 15 13 16 11 25 26 16 27 28 9 17 18 11 13 14 15 19 21 22 23 24 1.2111 1.4776 1.4129 1.4111 1.4236 1.4384 1.0206 1.3589 1.3964 1.4399 1.3097 1.4056 1.0192 1.0124 1.4158 1.0137 1.0239 1.4997 1.1256 1.1143 1.3756 1.4757 1.475 1.3937 1.0692 1.1051 1.1011 1.1036 1.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 11 11 16 10 13 11 11 25 16 16 27 2 2 2 9 9 17 8 8 11 2 2 4 3 3 6 2 2 15 1 1 5 10 10 10 21 21 22 4 4 12 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 12 12 16 20 20 15 16 25 26 26 27 28 28 9 17 18 17 18 18 11 13 13 4 14 14 6 9 9 15 19 19 5 9 9 21 22 23 22 23 23 12 24 24 5 7 7 127.8009 124.968 107.1537 117.6683 119.8737 120.2366 106.805 121.5761 116.2563 118.1552 111.7271 116.6305 113.5035 111.4929 112.0777 108.4879 109.6337 109.3208 110.8955 106.2257 123.5949 115.3211 121.084 109.754 123.9589 126.2866 115.0443 120.1274 124.7765 106.0058 123.4981 130.3831 119.204 124.6206 116.1591 113.0077 111.4442 110.7627 107.0209 107.3866 106.9155 110.2805 120.9616 128.7568 123.1419 114.6672 122.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 8 8 12 12 8 8 10 10 16 16 20 20 11 11 20 20 15 15 10 10 16 16 13 13 25 25 26 26 27 27 28 28 2 2 17 17 18 18 8 8 13 13 8 8 11 11 2 2 2 4 4 4 2 2 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 10 10 15 15 13 13 16 16 11 11 11 11 16 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 9 17 18 9 17 18 4 14 4 14 15 19 15 19 6 9 6 9 5 7 5 7 2 14 12 24 1 9 3 7 3 9 3 9 3 5 3 5 11 13 11 13 11 13 3 6 3 6 1 5 1 5 21 22 23 21 22 23 4 24 4 24 -62.0369 58.7658 174.3665 114.346 -124.8513 -9.2506 176.9669 -3.2777 0.0684 179.8239 -177.2457 6.2606 -0.2362 -176.7298 -174.0417 3.4632 -10.9268 166.5781 -6.1252 171.54 -169.1761 8.489 0.1287 -179.6197 -0.2848 179.3673 -179.9819 -1.3852 5.079 -172.4148 -161.0858 21.5416 -24.017 158.6104 47.9775 -134.3315 179.6606 -2.6484 -66.3493 113.6723 173.3311 -6.6473 56.5366 -123.4418 179.9173 -2.835 -0.1055 177.1422 -2.5955 178.893 177.4256 -1.0859 -28.3322 92.2291 -148.8746 151.3823 -88.0564 30.8399 0.3238 -179.2937 176.4847 -3.1328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6722 LenP2D= 22761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.44D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00160 0.00279 0.00667 0.00872 0.01092 0.01220 0.01351 0.01389 0.01549 0.01623 0.01670 0.01756 0.01840 0.02016 0.02116 0.02475 0.02992 0.03942 0.05486 0.06014 0.06298 0.06651 0.07316 0.07601 0.10128 0.14079 0.14568 0.15364 0.15838 0.15966 0.15990 0.16008 0.16043 0.16117 0.16258 0.16284 0.21917 0.22591 0.23037 0.23724 0.23910 0.24846 0.24947 0.25127 0.25373 0.26484 0.26991 0.31149 0.31951 0.32379 0.33105 0.33298 0.33424 0.33650 0.34430 0.35871 0.36490 0.36891 0.38196 0.39096 0.40067 0.40694 0.41566 0.41808 0.43744 0.44244 0.44679 0.45022 0.45342 0.45439 0.45964 0.46279 0.50880 0.50986 0.58240 0.62801 0.84608 RFO step: Lambda=-2.09480519D-08. 1 2 0.00060235 0.00000025 0.00000391 0.00000390 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.40503 2.80757 2.64201 2.66217 2.66156 2.66047 1.93145 2.56591 2.64966 2.69769 2.49294 2.61739 1.93181 1.92195 2.61696 1.92174 1.92357 2.86155 2.08847 2.09110 2.62724 2.79508 2.83062 2.64157 2.05668 2.08701 2.09118 2.08044 2.05585 2.21677 2.19018 1.87545 2.08417 2.07916 2.09599 1.84879 2.08837 2.08860 2.12702 2.06749 2.14744 2.01944 2.08330 1.99945 1.91658 1.85929 1.85898 1.94328 1.88387 2.13875 2.05131 2.09311 1.93049 2.15937 2.19328 2.01876 2.07685 2.18728 1.84249 2.12680 2.30981 2.10360 2.12605 2.05316 1.95939 1.95138 1.89358 1.86313 1.90741 1.88737 1.92755 2.11442 2.24111 2.16286 2.02232 2.09780 -1.08315 1.00752 3.04327 2.01067 -2.18185 -0.14609 3.10440 -0.02786 0.00358 -3.12868 -3.10607 0.12147 -0.00446 -3.06011 -3.12403 0.04223 0.25022 -2.86670 -0.06887 3.09458 2.83778 -0.28195 -0.00113 3.13091 -0.00179 3.12543 -3.06456 0.10590 -0.00960 3.10924 -2.84738 0.26777 0.28110 -2.88693 -0.31909 2.84349 3.09802 -0.02259 -0.95293 2.19486 -3.07543 0.07236 1.15818 -1.97722 -3.08025 0.08859 0.05500 -3.05934 -0.10593 3.00641 3.04169 -0.12916 -0.71919 1.37430 -2.82899 2.43316 -1.75654 0.32335 0.00391 -3.12198 3.04670 -0.07919 -0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00007 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00021 0.00023 0.00022 0.00004 0.00006 0.00004 -0.00008 -0.00005 0.00007 0.00010 0.00001 0.00022 -0.00013 0.00008 -0.00014 -0.00003 -0.00007 0.00005 -0.00005 0.00008 -0.00014 -0.00001 0.00002 -0.00001 -0.00010 -0.00002 -0.00013 -0.00016 0.00015 0.00001 -0.00018 -0.00030 0.00079 0.00066 0.00010 0.00023 -0.00009 0.00004 -0.00009 -0.00009 -0.00010 -0.00010 -0.00013 -0.00013 0.00002 0.00014 0.00001 0.00014 0.00005 0.00007 0.00005 0.00008 0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00002 0.00015 0.00006 -0.00009 -0.00018 0.00000 0.00005 -0.00008 0.00003 -0.00006 -0.00004 0.00001 0.00005 -0.00002 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00006 -0.00007 -0.00006 -0.00016 -0.00014 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00007 -0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00006 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00017 -0.00020 -0.00015 -0.00025 -0.00028 -0.00023 -0.00010 -0.00013 -0.00003 -0.00006 0.00012 0.00039 0.00005 0.00032 0.00016 0.00007 0.00051 0.00041 -0.00011 0.00026 -0.00046 -0.00009 0.00000 0.00002 0.00004 0.00008 0.00015 0.00026 -0.00007 -0.00045 0.00027 0.00037 0.00048 0.00059 -0.00174 -0.00139 -0.00024 0.00011 -0.00055 -0.00056 -0.00049 -0.00049 -0.00058 -0.00058 0.00013 0.00002 0.00014 0.00003 -0.00018 -0.00030 -0.00018 -0.00030 -0.00015 -0.00016 -0.00017 -0.00019 -0.00020 -0.00020 -0.00005 -0.00011 -0.00037 -0.00042 -0.00002 0.00008 -0.00011 0.00004 -0.00007 0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00004 -0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00003 -0.00007 0.00002 -0.00003 0.00004 0.00001 0.00005 -0.00005 -0.00003 -0.00016 -0.00012 -0.00001 -0.00005 -0.00005 0.00003 0.00001 0.00008 -0.00005 0.00006 -0.00001 0.00002 0.00002 -0.00004 0.00005 0.00003 -0.00007 -0.00004 -0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00005 0.00006 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00005 0.00004 0.00003 0.00007 -0.00022 -0.00023 -0.00019 -0.00018 -0.00018 0.00005 0.00005 0.00013 0.00062 -0.00008 0.00040 0.00002 0.00004 0.00044 0.00046 -0.00016 0.00034 -0.00060 -0.00010 0.00001 0.00001 -0.00007 0.00006 0.00002 0.00011 0.00008 -0.00044 0.00009 0.00007 0.00127 0.00125 -0.00164 -0.00115 -0.00033 0.00015 -0.00064 -0.00065 -0.00059 -0.00059 -0.00071 -0.00071 0.00015 0.00017 0.00015 0.00017 -0.00013 -0.00022 -0.00013 -0.00022 -0.00013 -0.00019 -0.00018 -0.00012 -0.00019 -0.00018 0.00009 -0.00005 -0.00046 -0.00061 2.40501 2.80765 2.64190 2.66221 2.66149 2.66048 1.93145 2.56598 2.64962 2.69769 2.49288 2.61735 1.93183 1.92194 2.61693 1.92174 1.92358 2.86151 2.08846 2.09109 2.62728 2.79505 2.83063 2.64160 2.05668 2.08701 2.09120 2.08043 2.05586 2.21678 2.19014 1.87548 2.08414 2.07909 2.09601 1.84876 2.08841 2.08861 2.12707 2.06744 2.14741 2.01928 2.08318 1.99944 1.91653 1.85924 1.85900 1.94329 1.88395 2.13870 2.05137 2.09310 1.93051 2.15940 2.19324 2.01881 2.07687 2.18721 1.84244 2.12677 2.30983 2.10362 2.12608 2.05311 1.95938 1.95139 1.89356 1.86309 1.90748 1.88739 1.92757 2.11443 2.24108 2.16286 2.02235 2.09775 -1.08311 1.00755 3.04334 2.01045 -2.18207 -0.14628 3.10423 -0.02804 0.00363 -3.12864 -3.10594 0.12208 -0.00455 -3.05971 -3.12401 0.04227 0.25066 -2.86624 -0.06903 3.09492 2.83718 -0.28205 -0.00112 3.13092 -0.00186 3.12549 -3.06455 0.10600 -0.00952 3.10880 -2.84729 0.26784 0.28237 -2.88568 -0.32072 2.84234 3.09769 -0.02244 -0.95358 2.19421 -3.07602 0.07176 1.15746 -1.97794 -3.08010 0.08876 0.05515 -3.05917 -0.10605 3.00619 3.04156 -0.12938 -0.71931 1.37411 -2.82917 2.43303 -1.75673 0.32317 0.00400 -3.12203 3.04623 -0.07980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003109 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.248024e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 14 14 14 15 13 8 10 12 11 16 20 10 15 13 16 11 25 26 16 27 28 9 17 18 11 13 14 15 19 21 22 23 24 1.2727 1.4857 1.3981 1.4088 1.4084 1.4079 1.0221 1.3578 1.4021 1.4276 1.3192 1.3851 1.0223 1.017 1.3848 1.0169 1.0179 1.5143 1.1052 1.1066 1.3903 1.4791 1.4979 1.3979 1.0883 1.1044 1.1066 1.1009 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 8 10 11 11 16 10 13 11 11 25 16 16 27 2 2 2 9 9 17 8 8 11 2 2 4 3 3 6 2 2 15 1 1 5 10 10 10 21 21 22 4 4 12 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 12 12 16 20 20 15 16 25 26 26 27 28 28 9 17 18 17 18 18 11 13 13 4 14 14 6 9 9 15 19 19 5 9 9 21 22 23 22 23 23 12 24 24 5 7 7 127.0118 125.488 107.4557 119.4143 119.1269 120.0915 105.9277 119.6549 119.6682 121.8694 118.4583 123.0394 115.7054 119.3645 114.5598 109.8118 106.5297 106.5114 111.342 107.9376 122.5415 117.5313 119.9263 110.609 123.723 125.6656 115.6666 118.9946 125.322 105.5666 121.8566 132.3422 120.5276 121.8135 117.6375 112.2647 111.8061 108.4943 106.7497 109.2868 108.1385 110.4403 121.1474 128.4062 123.9228 115.8701 120.1952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 12 8 8 12 12 8 8 10 10 16 16 20 20 11 11 20 20 15 15 10 10 16 16 13 13 25 25 26 26 27 27 28 28 2 2 17 17 18 18 8 8 13 13 8 8 11 11 2 2 2 4 4 4 2 2 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 10 10 15 15 13 13 16 16 11 11 11 11 16 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 9 17 18 9 17 18 4 14 4 14 15 19 15 19 6 9 6 9 5 7 5 7 2 14 12 24 1 9 3 7 3 9 3 9 3 5 3 5 11 13 11 13 11 13 3 6 3 6 1 5 1 5 21 22 23 21 22 23 4 24 4 -62.06 57.7264 174.3664 115.203 -125.0106 -8.3706 177.8692 -1.5962 0.2052 -179.2603 -177.9649 6.9595 -0.2557 -175.3313 -178.9937 2.4195 14.3367 -164.25 -3.946 177.3064 162.593 -16.1546 -0.065 179.3877 -0.1024 179.074 -175.5864 6.0674 -0.55 178.1462 -163.1431 15.3418 16.106 -165.4091 -18.2823 162.92 177.5035 -1.2942 -54.5989 125.7559 -176.2092 4.1457 66.3585 -113.2866 -176.4854 5.0758 3.1515 -175.2873 -6.0692 172.2544 174.276 -7.4004 -41.2063 78.7415 -162.0891 139.4096 -100.6426 18.5267 0.2241 -178.8764 174.563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.13589999999994 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792484 0.000000 4.061537 4.447816 0.000000 5.351024 2.267342 5.825107 0.000000 2.289508 4.720780 2.417445 6.166485 0.000000 4.839299 3.259626 2.386747 4.729961 4.222281 0.000000 4.672735 6.461889 2.402757 7.726684 2.385961 4.778082 0.000000 2.828480 1.477566 3.831309 3.700973 3.818948 3.009147 5.687157 0.000000 2.382206 2.469418 2.425847 4.355391 2.474773 2.464425 4.191606 1.499692 0.000000 3.992822 1.412920 4.921724 1.358906 4.940333 4.151749 6.701875 2.595902 3.189799 0.000000 3.603625 3.140022 1.423641 4.761733 2.823074 1.405579 3.700275 2.534583 1.375554 3.852899 0.000000 5.168815 1.411132 5.208183 2.289453 5.935704 3.430037 7.434049 2.562118 3.565954 2.272385 3.857094 0.000000 1.211072 3.512287 2.852169 5.162305 1.439936 3.805650 3.713819 2.513882 1.475651 3.856497 2.483078 4.804207 0.000000 3.305373 2.549554 4.967131 2.528774 4.362090 4.898203 6.274659 3.143717 3.338853 1.474991 4.191235 3.694947 3.407941 0.000000 5.929514 2.240180 5.970258 1.396392 6.678609 4.349955 8.124655 3.671919 4.520861 2.212187 4.754939 1.393740 5.621844 3.650379 0.000000 3.478709 5.069755 1.438414 6.447352 1.309651 3.699895 1.415765 4.279675 2.784264 5.369880 2.448995 6.088229 2.400737 5.022055 6.823497 0.000000 2.321363 2.122500 4.574359 4.112298 3.955404 4.096330 6.101992 1.125616 2.152466 2.905641 3.434059 3.297645 2.521709 3.095368 4.277193 4.713665 0.000000 3.642171 2.128698 4.199254 4.373701 4.491710 2.961259 6.159973 1.114317 2.163988 3.473824 2.854371 2.668796 3.284133 4.216221 3.998158 4.807531 1.791554 0.000000 5.668895 2.190867 5.467930 3.334045 6.375679 3.409784 7.769209 2.868133 3.914406 3.296619 4.080880 1.069198 5.254362 4.667105 2.239790 6.448324 3.646714 2.531124 0.000000 5.066582 5.189209 1.020561 6.476644 3.316531 2.564645 2.580050 4.647231 3.335232 5.706164 2.125009 5.759173 3.857059 5.864500 6.500510 2.142208 5.473259 4.867109 5.916004 0.000000 2.404768 2.752989 4.965262 3.397226 3.922713 5.083566 6.089203 2.849024 3.074753 2.161270 4.195704 4.077366 2.824342 1.105114 4.332279 4.813548 2.456501 3.926145 4.918718 5.940423 0.000000 3.368670 3.103059 4.379807 3.060379 3.839449 4.699548 5.503897 3.551861 3.271470 2.139038 3.880079 4.224325 3.218504 1.101079 4.172156 4.362671 3.684548 4.638421 5.176529 5.242267 1.773704 0.000000 4.136445 3.400069 6.010774 2.730391 5.300985 5.934999 7.193176 4.138993 4.437811 2.132540 5.280162 4.364017 4.406436 1.103627 4.028834 6.004619 3.963156 5.175580 5.382025 6.892166 1.779934 1.771301 0.000000 7.005197 3.294292 6.824175 2.157011 7.696218 5.056696 9.025549 4.690896 5.533420 3.229745 5.641724 2.230888 6.677067 4.616186 1.075730 7.763468 5.308760 4.899078 2.760370 7.259190 5.355444 5.102478 4.861863 0.000000 5.007949 2.621585 3.282797 4.047308 4.822864 1.019190 5.677002 2.690667 2.676927 3.625053 2.069272 2.497051 4.135774 4.625481 3.469622 4.500757 3.815250 2.561371 2.418968 3.560016 4.883510 4.622345 5.601398 4.141448 0.000000 5.654479 4.044422 2.556772 5.166344 4.741691 1.012433 4.849157 3.974865 3.327038 4.762672 2.084141 4.060553 4.557308 5.501881 4.775002 3.985052 5.063834 3.959424 4.050496 2.375383 5.814864 5.165287 6.492635 5.346164 1.681586 0.000000 5.436410 6.834005 2.654649 7.878655 3.169346 4.958159 1.013732 6.235446 4.741988 6.978949 4.049568 7.710467 4.432111 6.594967 8.284130 2.078139 6.752876 6.728434 8.076151 2.563663 6.566565 5.723447 7.472135 9.117915 5.876607 4.828866 0.000000 4.716611 7.033094 3.305005 8.281687 2.527156 5.670153 1.023949 6.201468 4.741195 7.188149 4.488382 8.113443 3.960429 6.575199 8.788533 2.051618 6.453819 6.736467 8.495569 3.591158 6.284383 5.804804 7.424447 9.729205 6.524553 5.815940 1.684264 0.000000 0.9953148 0.3600269 0.3118429 -13.98865 -13.97069 -10.03611 -10.02159 -9.99154 -9.95217 -9.94934 -9.92331 -9.91496 -9.90677 -9.88135 -0.96823 -0.94283 -0.92543 -0.88836 -0.83631 -0.81729 -0.80584 -0.73076 -0.69736 -0.65621 -0.61956 -0.60247 -0.59520 -0.54255 -0.54156 -0.53069 -0.50024 -0.49351 -0.47456 -0.46543 -0.45581 -0.44512 -0.42288 -0.40999 -0.39891 -0.38968 -0.37171 -0.35734 -0.35434 -0.35330 -0.34443 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22.44209 22.45096 22.55668 22.59984 22.64957 22.66731 22.71003 31.40250 31.44761 31.46365 31.49636 31.53714 31.55259 41.60135 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 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 -18.72671 -14.07662 -14.05164 -14.04616 -14.03802 -13.98865 -13.97069 -10.03611 -10.02159 -9.99154 -9.95217 -9.94934 -9.92331 -9.91496 -9.90677 -9.88135 -0.96823 -0.94283 -0.92543 -0.88836 -0.83631 -0.81729 -0.80584 -0.73076 -0.69736 -0.65621 -0.61956 -0.60247 -0.59520 -0.54255 -0.54156 -0.53069 -0.50024 -0.49351 -0.47456 -0.46543 -0.45581 -0.44512 -0.42288 -0.40999 -0.39891 -0.38968 -0.37171 -0.35734 -0.35434 -0.35330 -0.34443 -0.33721 -0.32642 -0.32039 -0.26133 -0.23421 -0.22861 -0.22454 -0.20665 -0.19988 -0.19780 -0.19008 -0.05397 -0.04533 -0.01383 0.01098 0.02354 0.03745 0.05058 0.07034 0.08356 0.09532 0.10277 0.10642 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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 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85924 0.96830 0.84285 1.20008 1.16941 1.05016 0.36577 0.29388 0.33060 1.15929 0.83099 0.83640 0.68909 1.03767 0.99250 1.03430 0.26823 0.09120 0.21075 1.15912 0.83120 0.82127 0.74614 1.00329 0.97508 1.13915 0.18766 0.16808 0.42986 1.15983 0.83030 0.88948 0.76573 0.95110 0.92548 1.02719 0.23306 0.01623 0.31643 1.15969 0.83039 0.88192 0.71099 0.94955 1.09411 0.91184 0.04578 0.25437 0.18455 1.15914 0.83121 0.82524 0.77462 1.04072 0.97336 1.11701 0.29792 0.22215 0.39247 1.15923 0.83116 0.83377 0.76165 1.00331 1.06659 1.04136 0.28141 0.32791 0.29179 1.17424 0.81422 0.72196 0.75276 0.82041 0.98006 0.86111 0.06857 0.29154 0.11719 1.17417 0.81413 0.73734 0.37113 0.88691 0.89246 0.88290 -0.00090 -0.05795 0.15655 1.17443 0.81425 0.77853 0.25900 0.83707 0.90067 0.80181 0.12921 -0.06205 0.11005 1.17444 0.81401 0.76925 0.27899 0.82901 0.86173 0.83909 0.02004 -0.01442 0.14229 1.17431 0.81428 0.75433 0.43423 0.86916 0.83345 0.92181 0.16234 0.10970 0.18099 1.17445 0.81398 0.78892 0.26518 0.83952 0.90518 0.78513 0.10929 0.18018 0.14890 1.17412 0.81434 0.72228 0.71674 0.94102 0.87462 0.94949 0.20984 0.14895 0.22174 1.17436 0.81424 0.76104 0.49441 0.88152 0.86722 0.86025 0.21056 0.11821 0.18293 1.17447 0.81444 0.78306 0.22194 0.84743 0.83083 0.83339 0.02238 0.20509 0.16301 0.49602 0.21887 0.50782 0.25570 0.52001 0.20524 0.49196 0.19664 0.50300 0.22240 0.50799 0.25795 0.50473 0.24295 0.51994 0.22484 0.48985 0.15853 0.50043 0.20052 0.50105 0.20229 0.48731 0.17451 5.7437 6.1756 2.5354 8.8067 -90.9413 -91.7239 -95.5991 2.9082 20.4504 -6.4178 1.8134 1.0309 -2.8443 2.9082 20.4504 -6.4178 140.7653 40.7741 63.6058 -5.9232 -11.1996 50.2728 25.0680 6.6875 51.9026 -0.6676 -3096.5282 -1150.1944 -527.5025 163.4481 286.4688 291.7083 -71.3103 85.9925 -69.5536 -593.0164 -602.8065 -298.1252 -26.6716 50.1522 98.4474 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 0 208.13589999999994 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984831 0.000000 4.083121 4.452521 0.000000 5.663248 2.265999 5.835971 0.000000 2.345931 4.895977 2.407353 6.480984 0.000000 4.860574 3.060657 2.364737 4.341344 4.219076 0.000000 4.687989 6.503260 2.366689 7.843086 2.344295 4.729104 0.000000 2.864740 1.485703 3.824153 3.702866 3.852344 3.011060 5.666732 0.000000 2.406681 2.523986 2.411402 4.417119 2.486880 2.465346 4.156858 1.514267 0.000000 4.306045 1.398093 4.906505 1.357822 5.233284 3.776213 6.792668 2.581236 3.231803 0.000000 3.646999 3.107567 1.408437 4.683656 2.839992 1.385061 3.663693 2.547692 1.390275 3.753984 0.000000 5.323335 1.408760 5.238958 2.299776 6.087290 3.295917 7.474592 2.573330 3.627692 2.262938 3.860329 0.000000 1.272689 3.680279 2.812172 5.415290 1.427558 3.792983 3.653673 2.559548 1.479092 4.105285 2.484419 4.944160 0.000000 3.691200 2.554147 4.901070 2.541475 4.696084 4.484873 6.356920 3.124805 3.344308 1.497897 4.041849 3.706886 3.680705 0.000000 6.164524 2.235070 6.001137 1.402138 6.918212 4.073948 8.210892 3.679124 4.588055 2.203316 4.721968 1.397856 5.821542 3.663817 0.000000 3.529489 5.153542 1.407858 6.615971 1.319206 3.662355 1.384833 4.283973 2.774269 5.514117 2.431755 6.166418 2.375245 5.164207 6.954271 0.000000 2.303622 2.131134 4.522794 4.113399 3.945889 4.068848 6.047122 1.105169 2.113209 2.896218 3.407557 3.307213 2.526098 3.080415 4.283619 4.681269 0.000000 3.585870 2.089805 4.214359 4.333521 4.441791 3.139586 6.116824 1.106563 2.176493 3.421968 2.927178 2.624728 3.258053 4.180703 3.955212 4.773648 1.788620 0.000000 5.724151 2.188048 5.509908 3.368254 6.437111 3.459757 7.771919 2.862829 3.958002 3.295945 4.127733 1.088347 5.318249 4.680905 2.277704 6.477700 3.633774 2.463323 0.000000 5.071793 5.061215 1.022080 6.187754 3.299227 2.544626 2.567346 4.640389 3.319834 5.426452 2.104689 5.683124 3.807632 5.486588 6.318304 2.114152 5.423634 4.990029 5.953935 0.000000 2.915500 2.803248 5.088056 3.362625 4.390197 4.916165 6.342701 2.928659 3.232871 2.171853 4.246083 4.103336 3.247671 1.104395 4.319760 5.119333 2.510037 3.985720 4.947409 5.826457 0.000000 3.579749 3.025118 4.147217 3.159849 4.039444 4.113549 5.456310 3.370496 3.079873 2.167889 3.540517 4.195682 3.300498 1.106606 4.222001 4.362676 3.492480 4.447208 5.127795 4.661274 1.774452 0.000000 4.613669 3.410940 5.865913 2.661983 5.650237 5.413637 7.226796 4.164198 4.441466 2.121775 5.069196 4.361596 4.707599 1.100924 3.989908 6.110683 4.051047 5.185404 5.399063 6.370669 1.798585 1.787499 0.000000 7.250045 3.300453 6.878752 2.174291 7.953110 4.810106 9.133956 4.710117 5.615970 3.235211 5.630558 2.242101 6.887893 4.643759 1.087910 7.913782 5.326407 4.865926 2.807942 7.097142 5.343861 5.190844 4.825294 0.000000 5.059199 2.382315 3.288522 3.551768 4.860971 1.022269 5.649062 2.732214 2.719325 3.163776 2.089284 2.335063 4.168289 4.159816 3.104892 4.497161 3.819098 2.821945 2.547535 3.523072 4.655328 4.019400 5.026431 3.819999 0.000000 5.732594 4.026883 2.581118 5.103264 4.778983 1.017050 4.815004 4.003810 3.370381 4.686138 2.107203 4.074794 4.589491 5.392509 4.751993 3.978497 5.063533 4.021377 4.127534 2.383128 5.882002 4.933833 6.271122 5.341634 1.752226 0.000000 5.591421 7.011839 2.607952 8.301730 3.264904 4.841467 1.016942 6.246867 4.752768 7.349481 4.000946 7.846860 4.482659 7.046665 8.572092 2.118391 6.752301 6.599789 8.081660 2.444787 7.132800 6.126124 7.913111 9.428612 5.827432 4.711098 0.000000 4.753116 7.124901 3.274771 8.483971 2.499913 5.630796 1.017909 6.204283 4.724675 7.362754 4.466658 8.193964 3.922451 6.764862 8.936977 2.043708 6.426314 6.694335 8.514409 3.569494 6.628648 5.876565 7.596093 9.899655 6.509986 5.789579 1.756563 0.000000 1.0421528 0.3463496 0.3044818 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6711 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -752.585747245631 -751.636452277302 0.949294968329 -752.490514859012 -0.854062581710 -752.866573527044 -0.376058668032 -752.888650235042 -0.022076707999 -752.932767995003 -0.044117759960 -752.934952252572 -0.002184257570 -752.935303003564 -0.000350750992 -752.935364428904 -0.000061425340 -752.935374029602 -0.000009600698 -752.935375207541 -0.000001177939 -752.935383499849 -0.000008292308 -752.935383693346 -0.000000193497 -752.935383719264 -0.000000025918 -752.935383833675 -0.000000114412 -752.935383854673 -0.000000020997 -752.935383855340 -0.000000000667 -752.935383855398 -0.000000000058 -752.935383855408 -0.000000000010 -752.935383855373 0.000000000035 -752.935383855 20 7.497493475847e+02 -3.961608669945e+03 1.356189031919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25976274e+00 2.42967200e+00 9.97512410e-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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.042505960 -0.057259128 -0.040399220 -0.010020870 0.007195149 0.004339042 -0.005500676 -0.015891552 -0.011598809 -0.000138022 -0.006121000 0.001605043 0.008803575 -0.001947802 0.000420327 -0.003015429 -0.012079532 0.001141056 -0.014134407 -0.005924034 -0.001202210 -0.006593836 -0.003347216 -0.012002119 -0.001101394 -0.014341049 -0.008603760 -0.005322211 0.019800909 -0.007999231 0.014455148 0.013956163 0.011466863 -0.000585625 -0.010380124 0.009082106 0.047837030 0.053043716 0.041346566 0.001522428 -0.015585181 -0.000332755 0.005974102 -0.005994322 -0.001895428 0.000972843 0.015033213 0.004227484 0.007069801 0.008006318 0.007934833 -0.004580100 -0.001162236 0.005334250 0.003395586 0.008998509 -0.011455175 0.001539485 0.000555025 -0.000874502 0.000392042 0.001697205 0.000759848 0.003572545 -0.000916952 0.002211059 -0.000855124 0.003349867 0.000762094 -0.005535373 0.006201970 0.002818810 -0.004476167 -0.000622766 -0.004086677 0.007148911 0.004563741 0.005449942 0.003933409 0.009004856 0.007502206 -0.002251708 0.000166251 -0.005951642 0.057259128 0.014551022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.950213173293 -752.950223640967 -0.000010467674 -752.950222759556 0.000000881411 -752.950223767607 -0.000001008051 -752.950223786922 -0.000000019315 -752.950223792101 -0.000000005179 -752.950223792488 -0.000000000387 -752.950223792511 -0.000000000023 -752.950223792500 0.000000000011 -752.950223793 9 7.495409442088e+02 -3.954714721499e+03 1.352946346980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -18.713199 -14.077340 -14.053159 -14.041934 -14.041310 -13.985971 -13.974101 -10.036880 -10.018502 -9.984630 -9.951115 -9.947314 -9.927101 -9.912678 -9.911517 -9.886045 -0.958222 -0.930371 -0.916010 -0.887598 -0.835713 -0.814719 -0.805272 -0.725098 -0.696472 -0.656503 -0.620733 -0.606547 -0.596661 -0.547903 -0.542628 -0.535505 -0.508422 -0.495286 -0.473677 -0.465095 -0.454474 -0.448280 -0.420897 -0.412622 -0.399143 -0.388753 -0.368117 -0.355693 -0.349291 -0.343638 -0.336979 -0.335086 -0.323824 -0.321051 -0.261787 -0.235896 -0.221779 -0.216882 -0.204890 -0.197537 -0.190742 -0.184011 -0.047722 -0.039443 -0.014737 0.007025 0.020885 0.035313 0.057548 0.065230 0.082932 0.094583 0.104332 0.111368 0.113248 0.124806 0.132414 0.145582 0.153468 0.158801 0.162271 0.170300 0.178675 0.189541 0.195802 0.205862 0.213490 0.223836 0.233211 0.235760 0.242443 0.252788 0.268695 0.277671 0.287152 0.296766 0.303437 0.309933 0.321579 0.325283 0.333522 0.340386 0.345763 0.349277 0.361397 0.363459 0.372552 0.375381 0.392733 0.400166 0.415023 0.423836 0.429366 0.439942 0.462100 0.464008 0.480803 0.496105 0.512430 0.524050 0.526826 0.531947 0.539551 0.544169 0.552947 0.592751 0.600629 0.618153 0.633369 0.648992 0.656861 0.682175 0.686705 0.711946 0.718232 0.766176 0.767850 0.777911 0.798488 0.807703 0.823549 0.857249 0.858207 0.860623 0.881988 0.892369 0.908878 0.910238 0.944521 0.960209 0.962676 1.004249 1.033003 1.065256 1.079335 1.093086 1.113036 1.129752 1.138321 1.149223 1.181446 1.207011 1.242528 1.282953 1.305778 1.328898 1.349424 1.424715 1.434390 1.473121 1.489017 1.780759 22.313781 22.416386 22.448548 22.450259 22.558075 22.605687 22.650241 22.654435 22.702964 31.404263 31.446761 31.463976 31.498739 31.539650 31.552548 41.605550 29.117391 22.044670 22.045494 22.046217 22.046327 22.045072 22.047391 15.959425 15.957566 15.957202 15.956706 15.957354 15.955228 15.953896 15.955767 15.955571 1.864054 1.792179 2.493274 1.933398 2.029134 2.104625 1.971319 1.779186 1.598562 1.742459 1.613721 1.667175 1.769188 1.523318 1.451665 1.514122 1.506507 1.688818 1.625076 1.497338 1.582165 1.520777 1.243036 1.268740 1.305597 1.385318 1.254442 1.376958 1.462611 1.390183 1.708369 1.296516 1.638387 1.563562 1.760368 1.660425 1.968679 1.863435 1.891907 1.401595 1.733288 2.327719 2.085609 1.861170 1.712619 1.321492 1.733901 1.364176 1.694691 1.853783 1.628957 1.306937 1.562215 1.391600 1.379799 1.714478 1.322126 1.570343 1.643908 1.524888 1.391434 1.234488 1.653709 1.774480 1.123312 1.505929 1.830718 1.586892 1.520225 1.344645 1.380945 1.686606 1.443045 1.282869 1.851803 1.492126 1.806720 1.702329 1.425942 1.617255 2.150988 1.643997 1.955984 1.633792 2.192460 1.773500 1.662315 1.940725 2.509579 1.917829 2.242306 1.885784 2.475896 2.729589 3.127106 2.053192 1.955704 3.101890 2.025492 2.515291 2.451948 2.135483 2.934069 2.683325 2.486973 2.628894 2.324184 2.425162 2.198798 2.221989 2.075786 2.182750 2.241960 2.329230 2.451125 2.688096 2.690647 2.506417 2.680504 2.645002 2.587529 2.645303 2.679574 2.966822 2.880839 2.798973 2.616645 2.916371 2.681248 2.880385 2.851502 2.802708 2.816394 2.869440 2.706830 2.800770 2.789507 2.756211 2.744627 2.588803 2.879375 2.856412 3.013539 3.362149 3.074754 2.899747 3.599507 3.568479 3.901474 3.845218 3.891067 5.205129 57.405239 57.401666 57.399432 57.408560 57.399806 57.397601 57.394774 57.387198 57.390988 80.072023 80.073075 80.073294 80.072702 80.071542 80.069766 105.841659 7.495409442088D+02 PT4809.300S 2018-02-22T02:34:12.000+01:00 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 O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.212696 -0.150415 -0.460854 -0.114847 -0.023192 -0.633853 -0.598174 -0.602058 0.143272 0.257034 0.285575 -0.254572 -0.010736 -0.773145 -0.364746 0.103942 0.285116 0.236479 0.274754 0.311400 0.274596 0.234065 0.252326 0.255224 0.351619 0.299056 0.296653 0.338177 0.00000 -13.98597 -13.97410 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85918 0.97111 0.86688 1.20781 1.13580 1.03032 0.39809 0.32524 0.34032 1.15927 0.83100 0.83520 0.69131 1.03714 0.99439 1.03850 0.26513 0.09706 0.21436 1.15907 0.83122 0.82194 0.72737 1.02907 1.03625 1.07514 0.22017 0.24525 0.30720 1.15985 0.83027 0.89126 0.76995 0.95790 0.91293 1.02709 0.23601 0.01445 0.31563 1.15968 0.83040 0.88097 0.71670 0.97055 1.05828 0.92664 0.06547 0.24701 0.17597 1.15901 0.83139 0.81178 0.75535 1.00982 0.98211 1.17071 0.25737 0.22171 0.48332 1.15906 0.83137 0.81918 0.73212 0.97450 1.01560 1.16649 0.21989 0.23760 0.46970 1.17425 0.81420 0.72589 0.72569 0.81376 0.98510 0.86255 0.06998 0.24742 0.11621 1.17420 0.81415 0.73653 0.39190 0.88351 0.88550 0.87600 0.02322 -0.03649 0.13921 1.17442 0.81425 0.77758 0.26716 0.83442 0.89974 0.80560 0.12941 -0.05536 0.11486 1.17441 0.81404 0.76861 0.24981 0.81675 0.86092 0.86079 -0.01482 0.02423 0.11567 1.17432 0.81420 0.75215 0.45485 0.87263 0.82101 0.92174 0.16147 0.10002 0.19611 1.17451 0.81403 0.78566 0.30113 0.83573 0.87600 0.78516 0.12351 0.17199 0.15631 1.17415 0.81435 0.72353 0.71594 0.93944 0.86777 0.94210 0.20267 0.14982 0.21545 1.17438 0.81425 0.76068 0.49570 0.87646 0.86938 0.85248 0.20752 0.12635 0.17520 1.17442 0.81446 0.78383 0.17025 0.85225 0.83736 0.84391 0.02584 0.20933 0.13913 0.50178 0.21220 0.51107 0.26156 0.51084 0.21526 0.49279 0.20474 0.50482 0.23726 0.50594 0.26046 0.50569 0.24146 0.51434 0.23525 0.47832 0.14119 0.49350 0.19958 0.49329 0.19882 0.48331 0.16183 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 O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.267263 -0.163366 -0.452689 -0.115354 -0.031678 -0.682561 -0.625512 -0.535046 0.112261 0.237902 0.329576 -0.268509 -0.024047 -0.745232 -0.352411 0.149231 0.286021 0.227372 0.273909 0.302468 0.257923 0.233600 0.252845 0.250407 0.380490 0.306920 0.307887 0.354857 0.00000 2.61993778e+00 2.80437972e+00 1.15246487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6592 7.1280 2.9293 10.1850 -82.3574 -93.6069 -99.5143 7.9438 18.7194 -8.1753 9.4688 -1.7807 -7.6881 7.9438 18.7194 -8.1753 204.6588 48.4170 71.7156 -10.4866 0.4539 42.9844 11.2412 18.1595 54.3565 3.6499 -2790.4094 -1103.3013 -591.0944 272.0195 253.8321 362.4493 -128.4981 72.0103 -119.9782 -624.3768 -674.3088 -311.4277 -24.4857 50.1174 151.1748 0 -752.9502238 6.027E-9 1.657E-5 7.0398162,-1.3239123,-5.7159038,5.906008,13.9173887,-6.0781363 C01 [X(C9H12N6O1)] 2.6199378 2.8043797 1.1524649 @ 0.000007938 0.000013727 0.000016465 -0.000024443 -0.000032737 0.000031741 -0.000015605 -0.000030992 -0.000005272 -0.000024972 0.000014522 0.000006307 0.000004606 0.000024329 0.000023405 0.000011434 -0.000019829 -0.000007961 -0.000022873 0.000005700 0.000021281 0.000024899 -0.000006905 -0.000008629 -0.000022866 0.000004238 -0.000018536 0.000029478 0.000010786 -0.000041177 0.000027724 0.000006781 0.000029513 0.000014826 0.000023132 -0.000001190 0.000007946 -0.000038088 0.000005703 -0.000009242 -0.000008576 0.000008597 -0.000009779 -0.000027161 0.000007569 -0.000000035 0.000035793 -0.000036859 0.000000191 -0.000009258 0.000006459 -0.000003320 -0.000008444 0.000002713 -0.000012617 -0.000014077 -0.000020501 -0.000004220 0.000017415 -0.000010251 0.000007407 -0.000003195 0.000003600 0.000011785 0.000002212 0.000007248 0.000005432 0.000005958 0.000008550 0.000000216 0.000004816 -0.000003514 -0.000010334 0.000009260 -0.000005330 -0.000010787 0.000014151 -0.000015967 0.000013329 0.000007914 -0.000003516 0.000003881 -0.000001472 -0.000000449 208.13589999999994 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000258512 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.13589999999994 0 1 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23494.inp" -scrdir="/scratch/" chk=000258512-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 000258512 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 (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| 0.000239 0.000064 0.047758 0.017660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.386817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.2771930846 184 432 184 58 58 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 28 28 28 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 0 208.13589999999994 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984831 0.000000 4.083122 4.452522 0.000000 5.663248 2.265999 5.835971 0.000000 2.345932 4.895978 2.407353 6.480983 0.000000 4.860574 3.060657 2.364737 4.341344 4.219076 0.000000 4.687990 6.503260 2.366689 7.843086 2.344295 4.729103 0.000000 2.864740 1.485703 3.824153 3.702866 3.852344 3.011060 5.666732 0.000000 2.406682 2.523986 2.411403 4.417120 2.486880 2.465345 4.156858 1.514267 0.000000 4.306045 1.398093 4.906505 1.357822 5.233284 3.776213 6.792668 2.581236 3.231802 0.000000 3.646999 3.107567 1.408437 4.683657 2.839992 1.385061 3.663693 2.547692 1.390275 3.753984 0.000000 5.323335 1.408760 5.238958 2.299777 6.087291 3.295917 7.474592 2.573330 3.627692 2.262938 3.860329 0.000000 1.272690 3.680279 2.812172 5.415290 1.427558 3.792982 3.653674 2.559548 1.479092 4.105285 2.484419 4.944160 0.000000 3.691199 2.554147 4.901070 2.541475 4.696083 4.484873 6.356920 3.124805 3.344308 1.497896 4.041849 3.706886 3.680705 0.000000 6.164524 2.235069 6.001137 1.402139 6.918212 4.073948 8.210892 3.679124 4.588055 2.203316 4.721968 1.397856 5.821541 3.663817 0.000000 3.529489 5.153542 1.407858 6.615970 1.319206 3.662355 1.384833 4.283973 2.774269 5.514116 2.431755 6.166417 2.375244 5.164207 6.954271 0.000000 2.303622 2.131134 4.522794 4.113399 3.945889 4.068848 6.047121 1.105169 2.113209 2.896218 3.407556 3.307213 2.526097 3.080414 4.283619 4.681268 0.000000 3.585870 2.089805 4.214359 4.333521 4.441791 3.139586 6.116824 1.106563 2.176493 3.421968 2.927178 2.624728 3.258053 4.180702 3.955211 4.773648 1.788620 0.000000 5.724151 2.188048 5.509908 3.368254 6.437111 3.459757 7.771919 2.862828 3.958002 3.295945 4.127733 1.088346 5.318248 4.680904 2.277704 6.477699 3.633773 2.463323 0.000000 5.071794 5.061215 1.022080 6.187754 3.299226 2.544626 2.567345 4.640389 3.319834 5.426452 2.104689 5.683124 3.807631 5.486587 6.318304 2.114151 5.423633 4.990029 5.953935 0.000000 2.915500 2.803248 5.088056 3.362625 4.390197 4.916165 6.342702 2.928660 3.232871 2.171853 4.246083 4.103337 3.247671 1.104395 4.319761 5.119333 2.510037 3.985720 4.947409 5.826457 0.000000 3.579750 3.025119 4.147217 3.159849 4.039444 4.113549 5.456310 3.370496 3.079873 2.167889 3.540517 4.195682 3.300498 1.106606 4.222001 4.362675 3.492480 4.447208 5.127795 4.661274 1.774453 0.000000 4.613668 3.410941 5.865913 2.661983 5.650236 5.413637 7.226796 4.164198 4.441466 2.121775 5.069196 4.361596 4.707599 1.100924 3.989908 6.110682 4.051047 5.185404 5.399063 6.370670 1.798585 1.787499 0.000000 7.250045 3.300452 6.878752 2.174291 7.953110 4.810106 9.133956 4.710116 5.615970 3.235211 5.630558 2.242101 6.887892 4.643758 1.087910 7.913782 5.326407 4.865926 2.807942 7.097142 5.343861 5.190843 4.825294 0.000000 5.059199 2.382315 3.288522 3.551768 4.860971 1.022269 5.649062 2.732213 2.719326 3.163776 2.089284 2.335063 4.168289 4.159816 3.104892 4.497161 3.819098 2.821945 2.547535 3.523073 4.655328 4.019399 5.026431 3.819998 0.000000 5.732594 4.026883 2.581119 5.103264 4.778984 1.017050 4.815004 4.003810 3.370381 4.686138 2.107203 4.074794 4.589491 5.392508 4.751993 3.978498 5.063533 4.021377 4.127533 2.383128 5.882003 4.933833 6.271122 5.341634 1.752227 0.000000 5.591422 7.011840 2.607952 8.301730 3.264905 4.841467 1.016942 6.246868 4.752769 7.349481 4.000946 7.846861 4.482659 7.046665 8.572092 2.118392 6.752302 6.599789 8.081660 2.444787 7.132800 6.126124 7.913111 9.428612 5.827433 4.711099 0.000000 4.753116 7.124901 3.274770 8.483971 2.499913 5.630796 1.017909 6.204284 4.724675 7.362754 4.466658 8.193964 3.922451 6.764862 8.936976 2.043708 6.426314 6.694335 8.514408 3.569494 6.628648 5.876565 7.596092 9.899655 6.509986 5.789579 1.756563 0.000000 C9H12N6O 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 0 208.13589999999994 AuxInfo=1/0/N:14,15,12,8,10,9,11,13,16,6,7,4,3,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.2,14.2,16.1/rA:28O1NNN2N2NNCC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s2;s8;s2s4;s3s6s9;s2;s1s5s9;s10;s4s12;s3s5s7;s8;s8;s12;s3;s14;s14;s14;s15;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0421527 0.3463496 0.3044818 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= 7260 NPrTT= 37500 LenC2= 6711 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.40D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -752.597405998542 -751.580030862923 1.017375135619 -752.524706001521 -0.944675138597 -752.880523088703 -0.355817087183 -752.909443604627 -0.028920515923 -752.947590509820 -0.038146905193 -752.949756420224 -0.002165910404 -752.950140675005 -0.000384254781 -752.950244733726 -0.000104058721 -752.950254408650 -0.000009674925 -752.950256130764 -0.000001722114 -752.950261986970 -0.000005856205 -752.950262250221 -0.000000263251 -752.950262179040 0.000000071181 -752.950262328681 -0.000000149641 -752.950262347790 -0.000000019109 -752.950262348519 -0.000000000730 -752.950262348588 -0.000000000068 -752.950262348619 -0.000000000031 -752.950262349 19 7.495407348409e+02 -3.954714258627e+03 1.352946068353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.85D+02 1.25D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.67D+02 1.71D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.15D-01 9.88D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 3.65D-04 1.76D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 6.89D-08 4.57D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 9.72D-12 3.89D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.30D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.003 -6.725 144.361 -9.643 -2.764 100.748 270.798 -9.777 346.884 -15.336 -26.357 190.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.600S 2018-02-22T02:40:43.000+01:00 -18.71321 -14.07734 -14.05315 -14.04194 -14.04131 -13.98599 -13.97410 -10.03689 -10.01851 -9.98464 -9.95111 -9.94731 -9.92710 -9.91269 -9.91152 -9.88605 -0.95822 -0.93037 -0.91602 -0.88760 -0.83571 -0.81472 -0.80527 -0.72510 -0.69647 -0.65650 -0.62073 -0.60655 -0.59666 -0.54790 -0.54263 -0.53551 -0.50842 -0.49529 -0.47368 -0.46510 -0.45447 -0.44828 -0.42091 -0.41262 -0.39915 -0.38875 -0.36812 -0.35569 -0.34929 -0.34364 -0.33698 -0.33509 -0.32383 -0.32105 -0.26179 -0.23589 -0.22179 -0.21689 -0.20489 -0.19754 -0.19075 -0.18402 -0.04772 -0.03944 -0.01474 0.00702 0.02088 0.03531 0.05754 0.06522 0.08293 0.09458 0.10433 0.11136 0.11325 0.12479 0.13241 0.14556 0.15346 0.15879 0.16228 0.17029 0.17866 0.18953 0.19581 0.20586 0.21349 0.22381 0.23320 0.23571 0.24239 0.25278 0.26863 0.27762 0.28713 0.29675 0.30343 0.30992 0.32156 0.32526 0.33350 0.34034 0.34576 0.34929 0.36132 0.36350 0.37256 0.37538 0.39273 0.40015 0.41499 0.42385 0.42937 0.43993 0.46209 0.46402 0.48076 0.49611 0.51245 0.52406 0.52683 0.53198 0.53956 0.54418 0.55297 0.59277 0.60064 0.61817 0.63335 0.64899 0.65686 0.68218 0.68667 0.71197 0.71822 0.76617 0.76782 0.77795 0.79850 0.80770 0.82356 0.85726 0.85819 0.86061 0.88198 0.89236 0.90887 0.91021 0.94451 0.96019 0.96268 1.00423 1.03297 1.06526 1.07933 1.09308 1.11305 1.12976 1.13831 1.14921 1.18145 1.20701 1.24245 1.28295 1.30576 1.32889 1.34942 1.42472 1.43430 1.47310 1.48902 1.78075 22.31377 22.41638 22.44855 22.45026 22.55807 22.60569 22.65024 22.65443 22.70296 31.40426 31.44676 31.46398 31.49873 31.53964 31.55255 41.60554 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 O N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.267261 -0.163330 -0.452550 -0.115412 -0.031450 -0.682563 -0.625615 -0.535250 0.112530 0.237927 0.329483 -0.268418 -0.024207 -0.745224 -0.352438 0.148989 0.286076 0.227386 0.273887 0.302459 0.257928 0.233609 0.252843 0.250420 0.380499 0.306922 0.307897 0.354866 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 N N N N N N C C C C C C C C C -0.267261 -0.163330 -0.150092 -0.115412 -0.031450 0.004858 0.037148 -0.021788 0.112530 0.237927 0.329483 0.005469 -0.024207 -0.000845 -0.102018 0.148989 0.00000 -1.67916346e+00 -3.63798945e+00 -3.30116570e-02 1.73003217e+02 -6.72511599e+00 1.44360884e+02 -9.64275037e+00 -2.76358055e+00 1.00748336e+02 -10.5459 0.0001 0.0004 0.0007 3.7486 16.0785 41.5775 49.5904 58.9098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4708 49.4176 58.8075 86.4535 125.1463 176.5949 186.9536 203.7952 227.1501 238.2171 257.6628 274.0706 287.0419 307.4736 331.0474 378.7144 408.7092 496.2222 503.0162 522.2381 545.3869 562.5485 594.7051 618.0151 622.6185 641.3965 664.7143 677.9184 688.3793 719.9541 734.4487 766.1771 793.1409 833.8215 891.1380 912.7070 958.4116 975.0235 999.4092 1043.5516 1054.3673 1073.6534 1117.2163 1148.0765 1166.2447 1200.4092 1216.2923 1252.7744 1266.7037 1306.7411 1341.7084 1344.5009 1388.7639 1406.9479 1419.1455 1456.6097 1458.8809 1460.0333 1472.5434 1484.5034 1500.8093 1560.8795 1593.8677 1628.0199 1634.4550 1674.4649 2985.9911 2994.9463 3055.8512 3063.7757 3118.2086 3210.3354 3239.2356 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