Gaussian 09 GINC-KIMIK2027 CBGUSER 000293044 EM64L-G09RevD.01 24-Apr-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 208.12929999999994 0 1 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5771.inp" -scrdir="/scratch/" chk=000293044.chk nprocshared=4 mem=7GB #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 000293044 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 6 10 5 5 7 10 16 7 8 9 17 18 19 20 21 22 23 24 11 12 13 14 25 15 26 16 27 16 28 1.4968 1.3986 1.2199 1.2201 1.4802 1.3028 1.4831 1.5641 1.5162 1.5162 1.1094 1.1094 1.0956 1.0986 1.0992 1.0986 1.0956 1.0992 1.4708 1.4052 1.4056 1.395 1.0956 1.3938 1.0951 1.4024 1.0961 1.4032 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 2 2 3 1 1 1 7 7 8 4 4 4 6 6 17 6 6 6 19 19 20 6 6 6 22 22 23 1 1 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 5 5 14 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 3 16 16 7 8 9 8 9 9 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 11 11 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 107.4146 108.7397 124.8843 117.5742 117.5415 102.586 105.5933 105.5922 113.8008 113.8021 114.0198 105.5649 109.5032 109.504 112.8512 112.8513 106.5467 111.8757 111.6276 111.1463 108.0441 107.6058 106.2795 111.6249 111.8785 111.1471 108.0425 106.2802 107.6057 115.6948 114.9221 129.3831 119.6079 119.7747 120.6174 119.7766 119.8686 120.3548 119.8717 119.535 120.5933 119.1374 120.8934 119.9693 119.0694 120.9959 119.9348 119.2644 119.2081 121.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 10 10 10 7 7 2 2 3 3 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 4 4 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 7 7 7 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 9 4 11 6 17 18 1 11 14 15 14 15 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 5 15 5 15 5 14 5 14 -0.001 119.4451 -119.4482 0.0008 -179.9982 -0.0005 -121.7574 121.7569 -0.0002 179.9986 0.0018 -179.9982 -179.9985 0.0016 0.0009 119.5697 -119.5689 -113.5463 6.0225 126.8839 113.5475 -126.8837 -6.0223 178.2766 -60.5083 57.9607 -69.9859 51.2291 169.6982 62.8163 -175.9687 -57.4996 60.4715 -178.3155 -57.9972 -51.266 69.9471 -169.7347 175.9325 -62.8545 57.4638 -179.9802 0.0201 0.021 -179.9787 -179.999 0.001 0.0006 -179.9994 179.9992 -0.0017 -0.0004 179.9986 -0.0003 179.9998 179.9997 -0.0002 -0.0001 179.9998 -179.9991 0.0007 179.9998 -0.0002 -0.0003 179.9997 -179.9996 0.0004 0.0005 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 6411 LenP2D= 21456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00538 0.00551 0.00592 0.01152 0.01404 0.01620 0.01768 0.02029 0.02044 0.02066 0.02076 0.02097 0.02102 0.02117 0.02123 0.03835 0.04467 0.05582 0.05670 0.05735 0.05793 0.05798 0.06113 0.09053 0.09698 0.11077 0.11095 0.14009 0.15308 0.15828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16503 0.18555 0.20608 0.22024 0.22862 0.23805 0.24809 0.24999 0.25000 0.25048 0.25770 0.26018 0.28120 0.30605 0.30733 0.32658 0.32665 0.32934 0.33766 0.33782 0.33841 0.33872 0.34120 0.34146 0.34169 0.34169 0.34198 0.34267 0.34834 0.35809 0.41049 0.41834 0.43135 0.44913 0.45489 0.45845 0.47906 0.61574 0.68959 0.95392 RFO step: Lambda=-3.18280224D-05 EMin= 3.75578814D-03 1 2 3 0.00160120 0.00000257 0.00000000 0.00000256 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.89067 2.66745 2.44280 2.44312 2.82244 2.47651 2.80919 2.97937 2.90064 2.90067 2.08892 2.08886 2.08963 2.08588 2.08550 2.08588 2.08960 2.08543 2.78642 2.68666 2.68396 2.65507 2.06707 2.65998 2.06597 2.67124 2.06489 2.66680 2.06505 1.85074 1.86737 2.16679 2.05763 2.05876 1.78120 1.86387 1.86442 1.97912 1.97988 1.97630 1.86704 1.90518 1.90507 1.95190 1.95167 1.88236 1.91719 1.93448 1.93561 1.89174 1.89021 1.89342 1.93538 1.91705 1.93511 1.89154 1.89349 1.89009 2.05842 2.03062 2.19415 2.08169 2.10498 2.09652 2.09867 2.06857 2.11594 2.09740 2.07999 2.10580 2.06797 2.12908 2.08613 2.06863 2.12889 2.08566 2.07319 2.07282 2.13718 -0.00335 2.07788 -2.08566 0.00250 -3.13881 -0.00204 -2.11704 2.11261 -0.00026 3.14102 -0.00035 3.14093 3.13929 -0.00261 0.00329 2.08842 -2.08158 -1.99464 0.09049 2.20368 2.00219 -2.19585 -0.08267 -3.13213 -1.04207 1.06218 -1.18420 0.90585 3.01010 1.10392 -3.08921 -0.98496 1.04772 3.13800 -1.05687 -0.90091 1.18938 -3.00550 3.09453 -1.09837 0.98994 3.13735 -0.00365 -0.00394 3.13825 -3.14057 0.00083 0.00043 -3.14136 3.14082 -0.00054 -0.00018 -3.14154 -0.00019 3.14117 -3.14158 -0.00021 -0.00031 3.14159 3.14105 -0.00024 3.14095 -0.00032 -0.00042 3.14150 -3.14070 0.00057 0.00059 -3.14132 0.00064 -0.00090 -0.00127 -0.00127 0.00005 0.00016 -0.00074 -0.00056 -0.00042 -0.00045 0.00005 0.00006 0.00007 0.00002 0.00000 0.00001 0.00007 0.00000 0.00006 -0.00020 -0.00009 -0.00017 0.00002 -0.00017 -0.00004 0.00048 0.00001 0.00053 0.00000 0.00012 0.00023 -0.00080 0.00041 0.00039 -0.00002 0.00005 0.00003 -0.00003 0.00000 -0.00002 -0.00015 0.00008 0.00006 0.00005 0.00007 -0.00011 0.00051 -0.00011 -0.00015 -0.00014 -0.00013 0.00001 -0.00013 0.00052 -0.00015 -0.00013 0.00002 -0.00013 -0.00017 0.00000 0.00018 -0.00002 -0.00001 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00001 -0.00001 0.00040 -0.00019 -0.00021 0.00038 -0.00021 -0.00017 0.00038 0.00043 -0.00080 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00010 -0.00010 0.00010 0.00010 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00005 0.00003 0.00006 0.00001 0.00002 0.00011 -0.00006 0.00001 0.00009 -0.00007 -0.00004 0.00004 -0.00012 -0.00011 -0.00003 0.00005 -0.00010 -0.00002 0.00006 -0.00004 0.00005 0.00012 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00159 -0.00252 -0.00153 -0.00154 0.00009 0.00014 -0.00364 -0.00232 -0.00155 -0.00165 0.00018 0.00020 0.00002 -0.00016 -0.00023 -0.00020 0.00002 -0.00023 0.00026 -0.00071 -0.00057 -0.00055 0.00009 -0.00051 -0.00008 0.00107 0.00005 0.00117 0.00000 0.00071 0.00094 -0.00309 0.00159 0.00151 -0.00022 0.00002 -0.00002 -0.00015 0.00014 0.00019 -0.00035 0.00029 0.00019 0.00050 0.00062 -0.00122 0.00385 -0.00076 -0.00097 -0.00029 -0.00035 -0.00152 -0.00082 0.00386 -0.00096 -0.00023 -0.00150 -0.00039 -0.00108 -0.00010 0.00118 0.00018 -0.00012 -0.00006 -0.00024 0.00051 -0.00027 -0.00015 0.00011 0.00003 0.00198 -0.00084 -0.00115 0.00183 -0.00095 -0.00088 0.00158 0.00179 -0.00337 -0.00070 -0.00096 -0.00074 0.00005 0.00017 -0.00108 -0.00164 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-0.00150 -0.00039 -0.00108 -0.00010 0.00118 0.00018 -0.00012 -0.00006 -0.00024 0.00051 -0.00027 -0.00015 0.00011 0.00003 0.00199 -0.00084 -0.00115 0.00183 -0.00095 -0.00088 0.00158 0.00179 -0.00337 -0.00070 -0.00096 -0.00074 0.00005 0.00017 -0.00108 -0.00164 -0.00044 0.00067 0.00054 -0.00107 -0.00078 0.00097 0.00126 0.00106 0.00148 0.00069 0.00122 0.00164 0.00086 0.00097 0.00139 0.00060 0.00045 0.00209 -0.00098 0.00012 0.00177 -0.00131 0.00035 0.00200 -0.00108 -0.00272 -0.00104 0.00036 -0.00252 -0.00083 0.00057 -0.00261 -0.00092 0.00048 0.00012 -0.00002 0.00025 0.00011 -0.00009 -0.00009 0.00005 0.00004 0.00016 -0.00001 0.00002 -0.00014 -0.00008 0.00008 -0.00007 0.00009 -0.00006 -0.00015 0.00011 0.00002 0.00034 0.00004 0.00018 -0.00011 -0.00027 0.00003 -0.00018 0.00011 2.89226 2.66494 2.44127 2.44158 2.82253 2.47665 2.80555 2.97705 2.89910 2.89902 2.08910 2.08906 2.08965 2.08572 2.08527 2.08568 2.08962 2.08520 2.78667 2.68595 2.68339 2.65452 2.06716 2.65947 2.06589 2.67232 2.06494 2.66797 2.06505 1.85145 1.86831 2.16370 2.05922 2.06027 1.78098 1.86389 1.86440 1.97896 1.98001 1.97649 1.86669 1.90547 1.90526 1.95241 1.95229 1.88114 1.92105 1.93372 1.93464 1.89145 1.88986 1.89190 1.93455 1.92091 1.93414 1.89131 1.89198 1.88970 2.05733 2.03052 2.19533 2.08187 2.10486 2.09646 2.09843 2.06908 2.11567 2.09725 2.08011 2.10583 2.06996 2.12825 2.08498 2.07046 2.12794 2.08478 2.07477 2.07461 2.13381 -0.00404 2.07692 -2.08640 0.00255 -3.13864 -0.00312 -2.11868 2.11217 0.00041 3.14156 -0.00142 3.14015 3.14026 -0.00135 0.00434 2.08990 -2.08089 -1.99342 0.09214 2.20454 2.00316 -2.19447 -0.08207 -3.13168 -1.03998 1.06120 -1.18408 0.90762 3.00879 1.10427 -3.08721 -0.98604 1.04499 3.13696 -1.05651 -0.90343 1.18854 -3.00493 3.09193 -1.09929 0.99042 3.13746 -0.00367 -0.00369 3.13837 -3.14065 0.00073 0.00048 -3.14132 3.14097 -0.00055 -0.00016 3.14151 -0.00027 3.14126 3.14154 -0.00012 -0.00037 3.14144 3.14115 -0.00022 3.14129 -0.00027 -0.00023 3.14139 -3.14097 0.00059 0.00041 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001274 0.000256 0.007159 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591302e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 6 10 5 5 7 10 16 7 8 9 17 18 19 20 21 22 23 24 11 12 13 14 25 15 26 16 27 16 28 1.5297 1.4116 1.2927 1.2928 1.4936 1.3105 1.4866 1.5766 1.535 1.535 1.1054 1.1054 1.1058 1.1038 1.1036 1.1038 1.1058 1.1036 1.4745 1.4217 1.4203 1.405 1.0938 1.4076 1.0933 1.4136 1.0927 1.4112 1.0928 -DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 2 2 3 1 1 1 7 7 8 4 4 4 6 6 17 6 6 6 19 19 20 6 6 6 22 22 23 1 1 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 5 5 14 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 3 16 16 7 8 9 8 9 9 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 11 11 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 106.0397 106.9926 124.1481 117.8935 117.9583 102.0553 106.7916 106.8234 113.395 113.4387 113.2335 106.9735 109.1589 109.1525 111.8358 111.8225 107.8512 109.8472 110.8378 110.9025 108.3886 108.3012 108.4852 110.8889 109.8388 110.8734 108.3774 108.4887 108.2944 117.9385 116.3458 125.7157 119.2722 120.6062 120.1215 120.2451 118.5203 121.2346 120.172 119.1747 120.6533 118.486 121.9875 119.5265 118.5238 121.9764 119.4998 118.7848 118.7636 122.4516 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008 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 10 10 10 6 6 10 10 10 7 7 2 2 3 3 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 4 4 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 7 7 7 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 9 4 11 6 17 18 1 11 14 15 14 15 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 5 15 5 15 5 14 5 -0.1917 119.0535 -119.4993 0.1431 -179.8406 -0.117 -121.2975 121.0439 -0.0147 179.9673 -0.0202 179.962 179.8681 -0.1497 0.1883 119.6578 -119.2657 -114.2846 5.1849 126.2614 114.7173 -125.8131 -4.7367 -179.4576 -59.7062 60.8586 -67.8499 51.9015 172.4663 63.2498 -176.9988 -56.434 60.0296 179.7942 -60.5543 -51.6184 68.1462 -172.2023 177.3036 -62.9318 56.7197 179.7567 -0.2092 -0.2255 179.8086 -179.9413 0.0473 0.0248 -179.9866 179.9555 -0.0312 -0.0102 180.0032 -0.0109 179.976 180.0009 -0.0122 -0.0178 179.9998 179.9687 -0.0138 179.9635 -0.0181 -0.0238 179.9947 -179.9491 0.0325 0.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.274264 0.000000 6.886534 2.163130 0.000000 2.287676 7.120591 7.420002 0.000000 6.445763 1.219877 1.220080 6.632546 0.000000 1.496848 8.640787 8.367906 2.424800 7.876903 0.000000 2.388961 8.526480 8.648686 1.480188 7.955979 1.564058 0.000000 2.399934 9.388123 8.980282 3.487009 8.575083 1.516235 2.580563 0.000000 2.399911 9.388074 8.980452 3.487030 8.575140 1.516229 2.580577 2.543523 0.000000 1.398571 6.386459 6.386095 1.302844 5.729609 2.334443 2.264390 3.350531 3.350539 0.000000 2.419282 4.943378 4.942595 2.508472 4.258792 3.702970 3.714444 4.577435 4.577457 1.470818 0.000000 3.713075 4.130681 4.726381 2.999407 3.766811 4.819611 4.438402 5.724593 5.724438 2.485959 1.405166 0.000000 2.758592 4.725393 4.128183 3.732649 3.765283 4.244742 4.700818 4.934143 4.934383 2.488441 1.405609 2.441739 0.000000 4.841297 2.737034 3.575240 4.392164 2.489945 6.084297 5.819185 6.924979 6.924869 3.765176 2.422288 1.395003 2.813832 0.000000 4.152224 3.575609 2.735762 4.923016 2.489938 5.637973 6.021619 6.284849 6.285056 3.766513 2.422800 2.815461 1.393803 2.448205 0.000000 5.000121 2.315757 2.315529 5.171556 1.483124 6.410727 6.476272 7.148831 7.148878 4.246486 2.775668 2.412013 2.410857 1.402385 1.403216 0.000000 3.168695 9.092136 9.296713 2.125603 8.572342 2.241584 1.109396 2.635164 3.386368 3.020413 4.402597 5.009706 5.419924 6.384811 6.711678 7.108220 0.000000 3.168681 9.092095 9.296826 2.125604 8.572377 2.241576 1.109384 3.386349 2.635190 3.020408 4.402606 5.009571 5.420075 6.384719 6.711812 7.108248 1.778347 0.000000 3.384826 10.419952 10.066490 4.132563 9.636636 2.176543 2.935482 1.095641 2.850473 4.250092 5.567576 6.647557 6.004409 7.900401 7.365226 8.197805 2.742167 3.515828 0.000000 2.659047 9.012186 8.702089 3.402101 8.252893 2.175695 2.788338 1.098560 3.496516 3.293278 4.390825 5.418287 4.815197 6.581174 6.092319 6.854854 2.566906 3.780604 1.775643 0.000000 2.630851 9.509633 8.851301 4.276468 8.593425 2.170215 3.529552 1.099243 2.800727 3.840737 4.863316 6.138029 4.905158 7.216982 6.198880 7.228525 3.715497 4.294700 1.771251 1.758464 0.000000 2.658675 9.011702 8.701882 3.402167 8.252545 2.175665 2.788583 3.496488 1.098572 3.293074 4.390527 5.417754 4.815135 6.580657 6.092184 6.854511 3.780903 2.567370 3.866272 4.332054 3.793784 0.000000 3.384827 10.419736 10.066599 4.132291 9.636576 2.176564 2.935220 2.850802 1.095630 4.249935 5.567452 6.647184 6.004593 7.900090 7.365380 8.197728 3.515661 2.741712 2.722882 3.866399 3.200480 1.775626 0.000000 2.631141 9.510111 8.852005 4.276730 8.594010 2.170222 3.529618 2.800472 1.099246 3.841094 4.863782 6.138327 4.905885 7.217360 6.199600 7.229085 4.294643 3.715577 3.199585 3.793785 2.608593 1.758484 1.771244 0.000000 4.077015 4.807728 5.698655 2.696768 4.653480 4.903368 4.173606 5.854502 5.854203 2.697574 2.169863 1.095626 3.431572 2.165917 3.911018 3.411049 4.635723 4.635444 6.661266 5.520782 6.441843 5.520111 6.660681 6.441965 0.000000 2.373780 5.699323 4.808518 3.997233 4.654305 3.840864 4.648827 4.391188 4.391618 2.695370 2.166245 3.428710 1.095112 3.908810 2.166938 3.411368 5.385976 5.386221 5.466134 4.414155 4.160602 4.414343 5.466578 4.161523 4.327261 0.000000 5.829815 2.428023 3.906577 5.081122 2.696986 6.990049 6.551665 7.848364 7.848171 4.655643 3.423251 2.171979 3.909748 1.096060 3.435928 2.168801 7.050445 7.050284 8.784709 7.455878 8.210570 7.455259 8.784273 8.210864 2.511449 5.004787 0.000000 4.798778 3.905497 2.425528 5.879579 2.695938 6.293810 6.868102 6.829762 6.830074 4.657883 3.424014 3.911124 2.171775 3.435329 1.095818 2.168978 7.568914 7.569111 7.920097 6.681092 6.577131 6.681082 7.920414 6.577963 5.006724 2.515472 4.330709 0.000000 1.7419930 0.2174101 0.2021036 -10.00188 -9.98227 -9.97282 -9.95063 -9.94105 -9.93796 -9.93733 -9.93361 -9.93340 -9.90115 -9.90113 -1.17422 -1.00836 -1.00396 -0.84361 -0.82713 -0.76907 -0.74194 -0.71232 -0.67046 -0.64794 -0.63094 -0.58652 -0.56529 -0.54092 -0.51861 -0.50400 -0.49910 -0.47377 -0.45681 -0.44463 -0.43322 -0.42627 -0.41669 -0.40704 -0.40309 -0.38268 -0.37807 -0.37467 -0.36186 -0.35143 -0.34138 -0.33754 -0.33248 -0.32728 -0.30786 -0.27853 -0.26206 -0.26149 -0.25925 -0.24384 -0.22946 -0.22101 -0.12866 -0.07233 -0.06348 0.00710 0.04332 0.06438 0.07160 0.09354 0.09655 0.10013 0.10450 0.11732 0.11941 0.13463 0.13654 0.14540 0.14799 0.14949 0.15494 0.16694 0.16773 0.17068 0.18448 0.18986 0.20301 0.21017 0.21288 0.24606 0.24669 0.25397 0.26110 0.27076 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13239 0.85925 0.94695 0.92293 0.98927 1.14173 1.28952 0.20414 0.34868 0.47372 1.13260 0.85893 0.98226 0.90694 1.23652 1.06994 1.04338 0.34836 0.25288 0.35195 1.13260 0.85893 0.98215 0.90683 1.32597 0.97925 1.04485 0.40153 0.19962 0.35293 1.15979 0.83028 0.88426 0.75841 0.90640 1.10653 0.89463 -0.01402 0.27904 0.27267 1.15950 0.83052 0.90135 0.55962 1.03316 0.96788 0.98233 0.18872 0.04628 0.29139 1.17452 0.81385 0.75570 0.43773 0.68908 0.88924 0.92044 -0.03728 0.00382 -0.01991 1.17433 0.81412 0.73448 0.69050 0.81821 0.86823 0.95843 0.11481 0.12501 0.27449 1.17421 0.81426 0.72793 0.69014 0.92425 0.93182 0.87814 0.20943 0.23685 0.14681 1.17421 0.81426 0.72794 0.69011 0.92213 0.92253 0.88956 0.20564 0.22021 0.16719 1.17451 0.81379 0.79523 0.28778 0.91896 0.80192 0.79966 -0.03758 0.15751 0.20019 1.17433 0.81382 0.76007 0.44817 0.89992 0.94150 0.78044 -0.08439 -0.28676 0.21079 1.17436 0.81399 0.75339 0.56911 0.92423 0.95348 0.74479 0.05532 0.15132 0.21318 1.17436 0.81397 0.75216 0.56940 0.93796 0.93955 0.74825 0.05309 0.11557 0.22366 1.17436 0.81402 0.75373 0.55868 0.94635 0.93438 0.74607 0.10447 0.10896 0.21721 1.17436 0.81402 0.75356 0.56016 0.93210 0.94944 0.74535 0.07428 0.14077 0.21514 1.17438 0.81396 0.77084 0.34989 0.78349 0.95915 0.84025 -0.03762 -0.22574 0.22079 0.51046 0.24778 0.51047 0.24778 0.51173 0.27009 0.51143 0.25166 0.51043 0.25383 0.51142 0.25167 0.51173 0.27010 0.51043 0.25386 0.50875 0.20851 0.50935 0.20886 0.50603 0.20795 0.50624 0.20846 -6.7316 -0.5936 -0.2240 6.7614 -102.7967 -93.7434 -92.1453 4.7846 0.2286 -0.0298 -6.5682 2.4851 4.0832 4.7846 0.2286 -0.0298 -208.8775 -3.1991 2.5778 13.8987 12.3058 -4.0883 11.7075 1.2713 0.2355 0.4480 -6197.8015 -681.5258 -273.6165 19.6780 -80.1837 29.9352 -16.7192 -67.6120 -23.4075 -1114.1027 -951.8686 -167.2599 -14.8541 -18.4265 -11.4824 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 0 208.12929999999994 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396695 0.000000 7.004397 2.284446 0.000000 2.333095 7.113718 7.456752 0.000000 6.516729 1.292676 1.292844 6.599402 0.000000 1.529679 8.757439 8.507561 2.468064 7.956061 0.000000 2.415168 8.549137 8.716398 1.493571 7.953612 1.576616 0.000000 2.460210 9.553915 9.174696 3.543452 8.706360 1.534955 2.600700 0.000000 2.460729 9.565117 9.181256 3.547896 8.715395 1.534970 2.601363 2.563414 0.000000 1.411555 6.459863 6.467128 1.310512 5.756335 2.350661 2.256602 3.394178 3.398586 0.000000 2.452349 5.018515 5.019571 2.479454 4.281905 3.739703 3.700538 4.651224 4.657280 1.474507 0.000000 3.754165 4.177902 4.805411 2.939984 3.778540 4.845485 4.398362 5.782903 5.792550 2.499101 1.421720 0.000000 2.824383 4.805184 4.180293 3.742356 3.779379 4.335228 4.735520 5.073330 5.076368 2.514735 1.420291 2.462759 0.000000 4.903388 2.773645 3.655112 4.344108 2.496334 6.135433 5.794004 7.014884 7.025144 3.791386 2.451044 1.405002 2.842210 0.000000 4.231954 3.652039 2.773385 4.927272 2.494058 5.740853 6.057247 6.441369 6.446121 3.803384 2.451153 2.841246 1.407600 2.475977 0.000000 5.065263 2.383038 2.383983 5.139127 1.486559 6.482547 6.472744 7.269253 7.277443 4.269785 2.795347 2.422118 2.422803 1.413559 1.411210 0.000000 3.183271 9.089823 9.347710 2.129874 8.550423 2.236986 1.105408 2.627541 3.388022 3.005896 4.377515 4.953647 5.442538 6.339995 6.732927 7.087046 0.000000 3.180252 9.091464 9.345962 2.129767 8.550419 2.236794 1.105375 3.390004 2.627914 3.004157 4.376131 4.955181 5.439044 6.341463 6.730253 7.086589 1.786872 0.000000 3.435980 10.552386 10.253089 4.144781 9.746639 2.175172 2.911028 1.105784 2.842601 4.264902 5.613968 6.663207 6.134548 7.950986 7.513269 8.294875 2.690709 3.470215 0.000000 2.701721 9.148552 8.866865 3.444146 8.355461 2.186289 2.799455 1.103801 3.518026 3.323811 4.445477 5.458790 4.927093 6.648958 6.219501 6.948727 2.553937 3.781688 1.791985 0.000000 2.712353 9.773140 9.133735 4.357028 8.817017 2.186955 3.555444 1.103600 2.804743 3.919438 4.995982 6.263149 5.113532 7.386092 6.436752 7.433902 3.714482 4.294039 1.790837 1.791303 0.000000 2.705855 9.171912 8.882858 3.452138 8.375411 2.186945 2.799090 3.518550 1.103798 3.333757 4.459433 5.478567 4.936758 6.670258 6.232308 6.967096 3.778481 2.548950 3.853410 4.353564 3.809326 0.000000 3.436305 10.564678 10.259897 4.151389 9.756285 2.175064 2.914174 2.839914 1.105767 4.270085 5.620597 6.674113 6.137586 7.962424 7.518037 8.303630 3.467916 2.697994 2.672226 3.852334 3.181199 1.791844 0.000000 2.709959 9.779835 9.135899 4.358605 8.821608 2.186570 3.555385 2.806434 1.103560 3.920289 4.997926 6.268474 5.112432 7.391921 6.437231 7.437692 4.292993 3.714215 3.188325 3.808702 2.595542 1.791308 1.790714 0.000000 4.082533 4.857625 5.787477 2.596954 4.675195 4.877562 4.084646 5.852153 5.863174 2.684732 2.168608 1.093847 3.442776 2.182747 3.934676 3.427227 4.531356 4.535105 6.603326 5.507126 6.500252 5.528394 6.616305 6.507047 0.000000 2.446263 5.781798 4.850716 4.032380 4.669101 3.957540 4.713545 4.562896 4.561642 2.722185 2.174009 3.447097 1.093265 3.935288 2.178471 3.423141 5.440776 5.435383 5.643675 4.552686 4.400405 4.555405 5.642170 4.395034 4.333255 0.000000 5.891024 2.425727 3.974595 5.032522 2.691009 7.034670 6.520448 7.927241 7.939131 4.686260 3.454518 2.189644 3.934402 1.092693 3.453532 2.171302 6.997986 7.000894 8.817279 7.514405 8.368423 7.538213 8.830802 8.375851 2.551060 5.027607 0.000000 4.895152 3.971106 2.424076 5.898358 2.687795 6.424829 6.926420 7.023227 7.026274 4.703076 3.454572 3.933512 2.191955 3.453795 1.092778 2.168972 7.613301 7.609654 8.117187 6.840141 6.859395 6.850323 8.119929 6.858190 5.027143 2.543731 4.335146 0.000000 1.7223479 0.2119178 0.1971789 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= 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 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= 6390 LenP2D= 21317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.88D-04 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.097830349698 -760.111945266933 -0.014114917235 -757.823331959888 2.288613307044 -760.258154686502 -2.434822726614 -760.373617088881 -0.115462402378 -760.278530228969 0.095086859912 -760.465803820021 -0.187273591052 -760.486332077170 -0.020528257149 -760.487503261613 -0.001171184443 -760.489863739568 -0.002360477954 -760.489985237790 -0.000121498222 -760.489989904137 -0.000004666347 -760.490125428208 -0.000135524071 -760.490124605648 0.000000822560 -760.490125796971 -0.000001191323 -760.490125869099 -0.000000072128 -760.490125914217 -0.000000045119 -760.490125950018 -0.000000035801 -760.490125952495 -0.000000002477 -760.490125952625 -0.000000000130 -760.490125952658 -0.000000000033 -760.490125953 21 7.578274671479e+02 -3.864971327718e+03 1.301872560983e+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= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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. -2.64839951e+00 -2.33529313e-01 -8.81097951e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009755063 -0.014248469 -0.001191684 0.052938764 0.080360632 0.009061891 0.031962895 -0.090795440 -0.007965210 0.010086488 0.018108444 0.002033335 -0.070338115 0.008546161 -0.000921241 -0.004082527 0.000432288 -0.000038187 -0.003041304 0.004689298 0.000367464 -0.002607860 -0.004949994 -0.008678071 -0.002964341 -0.006517693 0.007395994 -0.005436851 -0.002745123 -0.000397056 -0.013984747 0.006290938 0.000282712 -0.001013743 0.010767872 0.001010616 -0.005943721 -0.009889087 -0.001105720 0.008986154 0.010583224 0.001245959 0.008749410 -0.011006944 -0.000843831 -0.007500663 -0.000316246 -0.000258823 0.001442815 -0.002133936 0.000607944 0.001516347 -0.001988682 -0.000915813 -0.006234032 0.002228905 0.000756987 0.002001727 0.004142340 -0.001596563 0.000021683 -0.003859765 0.001812807 0.001852635 0.003746424 0.002454367 -0.006209953 0.002333173 -0.000626611 0.000151295 -0.003439260 -0.002484173 -0.001237832 -0.001906680 -0.000207718 0.000720418 0.001776726 0.000195565 -0.000084372 -0.002313580 -0.000213713 0.000494367 0.002104476 0.000218775 0.090795440 0.017547968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.505795144053 -760.505795174275 -0.000000030221 -760.505927929557 -0.000132755282 -760.505918196437 0.000009733120 -760.505928127460 -0.000009931023 -760.505928612467 -0.000000485007 -760.505928656524 -0.000000044057 -760.505928658734 -0.000000002211 -760.505928659064 -0.000000000330 -760.505928659077 -0.000000000013 -760.505928659113 -0.000000000036 -760.505928659 11 7.569921157228e+02 -3.838263523245e+03 1.289136572156e+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= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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. (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 -18.806994 -18.801310 -18.801217 -14.211480 -14.008695 -10.005182 -9.988083 -9.980533 -9.955222 -9.943294 -9.942242 -9.941293 -9.938354 -9.936852 -9.907444 -9.907413 -1.109025 -0.998528 -0.954267 -0.844663 -0.822310 -0.765036 -0.738751 -0.711089 -0.669784 -0.646473 -0.630406 -0.586116 -0.566063 -0.539704 -0.518214 -0.496137 -0.469544 -0.468627 -0.454907 -0.442971 -0.428497 -0.427253 -0.416558 -0.406927 -0.400586 -0.382574 -0.382143 -0.372992 -0.363481 -0.353907 -0.341835 -0.337821 -0.333665 -0.327464 -0.309937 -0.270677 -0.261974 -0.258712 -0.257326 -0.239409 -0.237375 -0.224229 -0.142526 -0.080545 -0.067385 0.001062 0.030438 0.055921 0.058668 0.085453 0.089295 0.097111 0.101291 0.102301 0.112049 0.130219 0.135746 0.139388 0.140016 0.142929 0.148510 0.155035 0.162547 0.165354 0.176889 0.179553 0.186783 0.198319 0.208911 0.209476 0.242884 0.245905 0.252996 0.264920 0.276563 0.277434 0.292268 0.292983 0.308845 0.310872 0.314874 0.317685 0.319591 0.325430 0.333517 0.342562 0.348216 0.365003 0.367433 0.372635 0.383715 0.386566 0.397622 0.407749 0.412054 0.412424 0.436516 0.453823 0.459055 0.474265 0.483897 0.494554 0.517000 0.527575 0.538217 0.552430 0.561407 0.562718 0.597506 0.608558 0.639944 0.648554 0.664177 0.679370 0.684104 0.697553 0.726406 0.737000 0.791525 0.808005 0.830416 0.831974 0.839477 0.887094 0.901559 0.911503 0.929754 0.940443 0.949513 0.962780 0.997685 1.031804 1.037194 1.053346 1.059642 1.080962 1.106815 1.108586 1.131340 1.177486 1.198414 1.227918 1.246732 1.254463 1.264664 1.371298 1.399127 1.444568 1.479755 1.541978 1.740109 1.796842 22.248582 22.467945 22.477178 22.546464 22.570014 22.597483 22.616179 22.624858 22.661260 22.697874 22.749977 31.341133 31.534581 41.447373 41.545647 41.551927 29.115957 29.116790 29.116966 22.046946 22.046456 15.953759 15.960997 15.954792 15.953584 15.956361 15.954105 15.954138 15.954241 15.954225 15.955406 15.956051 2.496156 2.321616 2.818996 2.185107 1.591566 1.637344 1.706301 1.642363 1.805017 1.350395 1.717756 1.559871 1.893011 1.652983 1.418770 2.164103 1.745857 1.705875 1.935166 1.083806 1.897247 1.336849 1.349904 1.239071 1.583571 1.387918 1.143056 1.089956 1.514790 1.089710 1.559533 1.295598 1.416736 1.266110 1.875947 2.247248 1.587786 1.372277 2.383751 2.522371 2.015506 1.938290 2.369365 1.972754 1.423540 1.971400 2.209849 2.343339 1.689671 1.372364 1.876663 1.106204 1.922579 1.164245 1.306407 1.594899 1.411711 1.714266 1.598430 1.318639 1.495207 1.819747 1.498480 1.066976 1.188252 1.489942 1.743899 1.584072 1.167782 2.315273 1.950875 1.274839 1.747622 1.554112 1.340436 1.751413 1.733302 1.467311 1.310723 1.861339 1.911344 1.566937 1.300805 1.758619 1.326433 2.335330 1.734580 1.771138 1.541955 2.549715 2.004658 1.594393 2.371120 2.136289 2.337220 2.270806 2.227698 1.434690 2.168018 1.615402 2.458541 2.453727 1.919537 2.335156 2.450905 2.415504 1.861390 2.258401 3.104618 2.270912 2.761554 1.906245 2.501181 2.570676 2.182240 2.194117 2.247466 2.277566 2.409160 2.646597 2.261154 2.816122 2.731826 2.756805 2.877321 2.778135 2.789741 3.158563 2.822830 2.860390 2.891134 3.059139 2.516729 2.718147 2.942112 2.678045 2.566604 2.934738 2.639077 2.685777 2.952226 2.923275 2.569699 2.874316 2.882657 3.885829 3.250275 3.000676 3.772908 4.844071 5.356828 5.416359 57.411408 57.418200 57.412845 57.406764 57.401806 57.398047 57.398630 57.373226 57.393997 57.398767 57.382032 80.066686 80.068064 105.851793 105.841942 105.838822 7.569921157228D+02 PT1111.700S 2018-04-24T08:39:13.000+02:00 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.308587 -0.183762 -0.184648 -0.078009 0.039250 0.372802 -0.572612 -0.733841 -0.733770 0.088044 0.342110 -0.353177 -0.327968 -0.358234 -0.359171 0.350596 0.241753 0.241752 0.218176 0.236915 0.235740 0.236913 0.218165 0.235710 0.282737 0.281797 0.286020 0.285300 0.00000 -10.00518 -9.98808 -9.98053 -9.95522 -9.94329 -9.94224 -9.94129 -9.93835 -9.93685 -9.90744 -9.90741 -1.10902 -0.99853 -0.95427 -0.84466 -0.82231 -0.76504 -0.73875 -0.71109 -0.66978 -0.64647 -0.63041 -0.58612 -0.56606 -0.53970 -0.51821 -0.49614 -0.46954 -0.46863 -0.45491 -0.44297 -0.42850 -0.42725 -0.41656 -0.40693 -0.40059 -0.38257 -0.38214 -0.37299 -0.36348 -0.35391 -0.34184 -0.33782 -0.33367 -0.32746 -0.30994 -0.27068 -0.26197 -0.25871 -0.25733 -0.23941 -0.23737 -0.22423 -0.14253 -0.08055 -0.06739 0.00106 0.03044 0.05592 0.05867 0.08545 0.08930 0.09711 0.10129 0.10230 0.11205 0.13022 0.13575 0.13939 0.14002 0.14293 0.14851 0.15504 0.16255 0.16535 0.17689 0.17955 0.18678 0.19832 0.20891 0.20948 0.24288 0.24590 0.25300 0.26492 0.27656 0.27743 0.29227 0.29298 0.30884 0.31087 0.31487 0.31769 0.31959 0.32543 0.33352 0.34256 0.34822 0.36500 0.36743 0.37263 0.38372 0.38657 0.39762 0.40775 0.41205 0.41242 0.43652 0.45382 0.45906 0.47427 0.48390 0.49455 0.51700 0.52758 0.53822 0.55243 0.56141 0.56272 0.59751 0.60856 0.63994 0.64855 0.66418 0.67937 0.68410 0.69755 0.72641 0.73700 0.79152 0.80801 0.83042 0.83197 0.83948 0.88709 0.90156 0.91150 0.92975 0.94044 0.94951 0.96278 0.99769 1.03180 1.03719 1.05335 1.05964 1.08096 1.10682 1.10859 1.13134 1.17749 1.19841 1.22792 1.24673 1.25446 1.26466 1.37130 1.39913 1.44457 1.47976 1.54198 1.74011 1.79684 22.24858 22.46795 22.47718 22.54646 22.57001 22.59748 22.61618 22.62486 22.66126 22.69787 22.74998 31.34113 31.53458 41.44737 41.54565 41.55193 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 -18.80699 -18.80131 -18.80122 -14.21148 -14.00869 -10.00518 -9.98808 -9.98053 -9.95522 -9.94329 -9.94224 -9.94129 -9.93835 -9.93685 -9.90744 -9.90741 -1.10902 -0.99853 -0.95427 -0.84466 -0.82231 -0.76504 -0.73875 -0.71109 -0.66978 -0.64647 -0.63041 -0.58612 -0.56606 -0.53970 -0.51821 -0.49614 -0.46954 -0.46863 -0.45491 -0.44297 -0.42850 -0.42725 -0.41656 -0.40693 -0.40059 -0.38257 -0.38214 -0.37299 -0.36348 -0.35391 -0.34184 -0.33782 -0.33367 -0.32746 -0.30994 -0.27068 -0.26197 -0.25871 -0.25733 -0.23941 -0.23737 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1.10591 -0.11726 -1.11321 -0.00546 -0.34757 -2.71418 0.42285 -0.78465 2.80807 0.48976 -0.16399 -0.14054 -0.13971 -0.06599 0.00806 0.07469 0.14972 -0.07120 -0.00933 0.00015 0.01691 0.04337 0.01789 0.09632 -0.06095 0.01887 0.02390 -0.00701 0.00231 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13245 0.85921 0.95142 0.92773 0.98096 1.12824 1.28685 0.21356 0.35155 0.47464 1.13277 0.85882 0.99171 0.93103 1.22993 1.01742 1.03681 0.37581 0.26310 0.36967 1.13277 0.85882 0.99159 0.93092 1.30580 0.93982 1.03878 0.41715 0.22175 0.37074 1.15987 0.83020 0.88961 0.77857 0.90696 1.08614 0.89162 0.01189 0.26252 0.27526 1.15967 0.83046 0.89517 0.64828 1.00516 0.94092 0.95895 0.17726 0.04695 0.31130 1.17460 0.81384 0.75394 0.46366 0.68207 0.87314 0.91146 -0.02427 0.01293 -0.01337 1.17434 0.81412 0.73446 0.69129 0.81360 0.86607 0.95971 0.11401 0.12500 0.27103 1.17424 0.81428 0.72722 0.69849 0.91524 0.93004 0.87206 0.19796 0.23779 0.14657 1.17424 0.81428 0.72722 0.69863 0.91228 0.92069 0.88441 0.19344 0.22156 0.16747 1.17453 0.81380 0.79441 0.29786 0.91143 0.80389 0.79515 -0.03905 0.14399 0.20257 1.17436 0.81384 0.75910 0.46918 0.89663 0.93415 0.77276 -0.08834 -0.27032 0.21401 1.17439 0.81400 0.75412 0.57680 0.92056 0.94907 0.73944 0.04633 0.14826 0.21547 1.17438 0.81399 0.75240 0.57790 0.93006 0.93687 0.74439 0.05744 0.11623 0.22760 1.17438 0.81403 0.75464 0.56418 0.94154 0.93157 0.74312 0.10238 0.10852 0.21816 1.17438 0.81404 0.75478 0.56480 0.92808 0.94574 0.74171 0.08056 0.13295 0.21566 1.17442 0.81399 0.77107 0.35883 0.77045 0.95803 0.83739 -0.06911 -0.21974 0.22060 0.51194 0.24553 0.51196 0.24543 0.50772 0.27842 0.50916 0.25538 0.50868 0.25721 0.50917 0.25547 0.50773 0.27840 0.50868 0.25712 0.50881 0.20528 0.51032 0.21123 0.50622 0.20495 0.50633 0.20574 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.306625 -0.207078 -0.208130 -0.092628 0.025874 0.352003 -0.563629 -0.713890 -0.714224 0.101414 0.324629 -0.338440 -0.331278 -0.352513 -0.352687 0.384070 0.242525 0.242613 0.213854 0.235463 0.234116 0.235364 0.213878 0.234202 0.285908 0.278450 0.288826 0.287932 0.00000 -2.94856316e+00 -2.10092962e-01 -9.29461050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4945 -0.5340 -0.2362 7.5172 -104.6944 -93.4644 -92.6335 3.9649 0.1543 0.0014 -7.7636 3.4663 4.2973 3.9649 0.1543 0.0014 -240.9685 -2.0078 2.6088 11.1287 11.2529 -4.6231 8.9155 2.2009 0.0549 0.4682 -6448.8240 -680.5382 -276.0163 -6.3213 -83.2151 1.1244 -16.6090 -70.8231 -23.6367 -1137.4875 -984.6709 -168.8612 -13.5527 -19.4289 -19.9050 0 -760.5059287 4.769E-9 4.405E-4 -5.7720688,2.5771456,3.1949232,2.9478057,0.1147006,0.0010261 C01 [X(C11H12N2O3)] -2.9485632 -0.210093 -0.0929461 @ 0.001036201 0.000738701 0.000099800 -0.000281043 -0.001316453 -0.000221339 -0.000033493 0.001368274 0.000024425 -0.000202427 -0.000115179 -0.000041677 -0.000416836 0.000035017 0.000273748 -0.000184457 -0.000091020 0.000030118 -0.000000947 -0.000560679 -0.000065224 -0.000234351 0.000445156 0.000725962 -0.000182618 0.000568956 -0.000664647 -0.000159490 -0.000762521 -0.000058101 0.000258325 -0.000015844 0.000004079 -0.000024154 -0.000003741 0.000016761 0.000054773 -0.000180765 -0.000019728 -0.001001056 -0.000013612 -0.000039537 -0.000974613 0.000179336 -0.000016484 0.002382197 -0.000194739 -0.000045836 -0.000120162 0.000072309 0.000043625 -0.000104549 0.000084434 -0.000015807 -0.000084017 -0.000105847 -0.000287071 0.000061839 -0.000023769 -0.000002994 0.000081919 0.000009565 0.000010850 0.000068164 -0.000035557 -0.000014017 -0.000099826 -0.000163966 0.000256848 0.000072653 0.000006818 -0.000009995 0.000056387 0.000049137 0.000008541 0.000035317 0.000026114 0.000004996 0.000013171 0.000007187 0.000006328 -0.000016905 -0.000007313 -0.000003626 208.12929999999994 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000293044 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6241.inp" -scrdir="/scratch/" chk=000293044-Freq.chk nprocshared=4 mem=7GB #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 000293044 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002375 0.000439 0.022041 0.006997 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.930560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.6288773605 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 0 208.12929999999994 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396696 0.000000 7.004397 2.284446 0.000000 2.333096 7.113718 7.456751 0.000000 6.516729 1.292677 1.292844 6.599402 0.000000 1.529678 8.757439 8.507561 2.468064 7.956061 0.000000 2.415168 8.549138 8.716399 1.493571 7.953612 1.576616 0.000000 2.460210 9.553915 9.174696 3.543453 8.706360 1.534956 2.600700 0.000000 2.460729 9.565118 9.181256 3.547896 8.715395 1.534970 2.601363 2.563415 0.000000 1.411555 6.459863 6.467128 1.310513 5.756334 2.350661 2.256603 3.394179 3.398586 0.000000 2.452349 5.018515 5.019572 2.479454 4.281905 3.739703 3.700538 4.651224 4.657279 1.474507 0.000000 3.754165 4.177902 4.805411 2.939983 3.778541 4.845484 4.398362 5.782903 5.792549 2.499100 1.421719 0.000000 2.824383 4.805184 4.180293 3.742356 3.779379 4.335228 4.735520 5.073330 5.076368 2.514735 1.420292 2.462759 0.000000 4.903388 2.773645 3.655111 4.344108 2.496334 6.135433 5.794005 7.014885 7.025144 3.791386 2.451044 1.405003 2.842210 0.000000 4.231954 3.652039 2.773385 4.927272 2.494057 5.740852 6.057247 6.441369 6.446121 3.803383 2.451153 2.841246 1.407600 2.475977 0.000000 5.065263 2.383038 2.383983 5.139127 1.486559 6.482547 6.472745 7.269253 7.277442 4.269785 2.795347 2.422118 2.422803 1.413560 1.411209 0.000000 3.183272 9.089823 9.347710 2.129874 8.550422 2.236986 1.105408 2.627542 3.388022 3.005897 4.377514 4.953646 5.442538 6.339996 6.732927 7.087045 0.000000 3.180251 9.091464 9.345962 2.129767 8.550419 2.236794 1.105374 3.390005 2.627914 3.004157 4.376130 4.955180 5.439044 6.341463 6.730253 7.086589 1.786873 0.000000 3.435980 10.552386 10.253089 4.144781 9.746639 2.175172 2.911027 1.105784 2.842601 4.264902 5.613968 6.663207 6.134548 7.950987 7.513269 8.294874 2.690709 3.470215 0.000000 2.701721 9.148552 8.866865 3.444146 8.355461 2.186288 2.799455 1.103800 3.518026 3.323812 4.445478 5.458791 4.927094 6.648959 6.219500 6.948727 2.553937 3.781687 1.791985 0.000000 2.712353 9.773141 9.133735 4.357029 8.817017 2.186955 3.555445 1.103600 2.804744 3.919438 4.995982 6.263149 5.113532 7.386093 6.436752 7.433902 3.714482 4.294039 1.790837 1.791302 0.000000 2.705855 9.171912 8.882857 3.452139 8.375410 2.186946 2.799089 3.518550 1.103798 3.333757 4.459432 5.478567 4.936758 6.670258 6.232308 6.967095 3.778482 2.548949 3.853410 4.353564 3.809327 0.000000 3.436305 10.564678 10.259897 4.151390 9.756285 2.175065 2.914173 2.839914 1.105767 4.270085 5.620597 6.674113 6.137586 7.962425 7.518037 8.303630 3.467916 2.697994 2.672225 3.852333 3.181199 1.791845 0.000000 2.709959 9.779835 9.135899 4.358605 8.821607 2.186570 3.555384 2.806434 1.103560 3.920289 4.997925 6.268473 5.112432 7.391921 6.437230 7.437692 4.292993 3.714214 3.188325 3.808701 2.595543 1.791308 1.790714 0.000000 4.082534 4.857625 5.787477 2.596954 4.675195 4.877562 4.084647 5.852153 5.863174 2.684733 2.168607 1.093846 3.442775 2.182747 3.934676 3.427227 4.531356 4.535105 6.603326 5.507126 6.500253 5.528394 6.616306 6.507047 0.000000 2.446262 5.781799 4.850716 4.032380 4.669101 3.957539 4.713545 4.562896 4.561641 2.722184 2.174009 3.447097 1.093266 3.935289 2.178472 3.423141 5.440775 5.435382 5.643674 4.552685 4.400405 4.555405 5.642169 4.395034 4.333255 0.000000 5.891024 2.425727 3.974594 5.032522 2.691009 7.034669 6.520448 7.927241 7.939131 4.686260 3.454518 2.189644 3.934401 1.092692 3.453531 2.171302 6.997986 7.000894 8.817279 7.514405 8.368423 7.538213 8.830802 8.375850 2.551059 5.027607 0.000000 4.895152 3.971106 2.424076 5.898358 2.687795 6.424828 6.926420 7.023227 7.026274 4.703075 3.454572 3.933512 2.191955 3.453795 1.092778 2.168971 7.613301 7.609653 8.117186 6.840140 6.859395 6.850323 8.119929 6.858190 5.027143 2.543731 4.335145 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:8,9,12,13,14,15,7,11,16,10,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28OO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s6;s6;s1s4;s10;s11;s11;s12;s13;s5s14s15;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7223476 0.2119178 0.1971789 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= 6390 LenP2D= 21317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.88D-04 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.100322132174 -760.121175575235 -0.020853443061 -757.833685751748 2.287489823487 -760.241698286140 -2.408012534392 -760.386146113849 -0.144447827708 -760.277661871034 0.108484242815 -760.450015879869 -0.172354008835 -760.485307557674 -0.035291677805 -760.497514910753 -0.012207353079 -760.505473441265 -0.007958530511 -760.505824828973 -0.000351387708 -760.505841212590 -0.000016383617 -760.505940721873 -0.000099509283 -760.505932032953 0.000008688919 -760.505942029185 -0.000009996231 -760.505942428432 -0.000000399247 -760.505942416060 0.000000012372 -760.505942527895 -0.000000111835 -760.505942539397 -0.000000011502 -760.505942539944 -0.000000000546 -760.505942540022 -0.000000000078 -760.505942540015 0.000000000007 -760.505942540 22 7.569920541488e+02 -3.838263502477e+03 1.289136628427e+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= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 939523628 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= 6.94D+02 1.66D+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= 6.41D+02 6.26D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 1.41D+00 1.82D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.11D-03 3.91D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.51D-07 3.78D-05. 15 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 3.97D-11 1.30D-06. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 8.95D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.297 9.447 142.935 -0.106 0.045 78.026 441.479 39.589 381.946 -0.382 0.222 117.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402S 2018-04-24T08:45:12.000+02:00 -18.80699 -18.80131 -18.80122 -14.21148 -14.00869 -10.00518 -9.98809 -9.98053 -9.95522 -9.94331 -9.94224 -9.94129 -9.93835 -9.93685 -9.90745 -9.90741 -1.10902 -0.99853 -0.95427 -0.84466 -0.82231 -0.76504 -0.73875 -0.71109 -0.66978 -0.64647 -0.63041 -0.58612 -0.56606 -0.53970 -0.51821 -0.49614 -0.46954 -0.46863 -0.45491 -0.44298 -0.42850 -0.42725 -0.41656 -0.40693 -0.40059 -0.38257 -0.38214 -0.37299 -0.36348 -0.35391 -0.34183 -0.33782 -0.33366 -0.32746 -0.30994 -0.27068 -0.26197 -0.25871 -0.25732 -0.23941 -0.23737 -0.22423 -0.14253 -0.08055 -0.06738 0.00106 0.03044 0.05592 0.05867 0.08545 0.08930 0.09710 0.10129 0.10230 0.11205 0.13023 0.13575 0.13939 0.14001 0.14293 0.14851 0.15504 0.16255 0.16536 0.17688 0.17956 0.18679 0.19832 0.20891 0.20948 0.24289 0.24590 0.25300 0.26492 0.27657 0.27745 0.29227 0.29297 0.30885 0.31088 0.31487 0.31768 0.31959 0.32545 0.33351 0.34256 0.34822 0.36502 0.36745 0.37263 0.38371 0.38655 0.39762 0.40775 0.41205 0.41242 0.43651 0.45384 0.45908 0.47425 0.48390 0.49455 0.51699 0.52758 0.53823 0.55243 0.56139 0.56273 0.59750 0.60856 0.63994 0.64855 0.66418 0.67937 0.68406 0.69755 0.72640 0.73699 0.79153 0.80800 0.83040 0.83198 0.83948 0.88710 0.90155 0.91150 0.92976 0.94045 0.94951 0.96276 0.99768 1.03176 1.03720 1.05335 1.05966 1.08096 1.10682 1.10861 1.13134 1.17749 1.19842 1.22792 1.24673 1.25449 1.26465 1.37131 1.39914 1.44454 1.47976 1.54198 1.74012 1.79685 22.24858 22.46794 22.47718 22.54647 22.57002 22.59747 22.61618 22.62485 22.66126 22.69788 22.74998 31.34114 31.53458 41.44738 41.54565 41.55193 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.306633 -0.207086 -0.208133 -0.092629 0.025885 0.351893 -0.563763 -0.713857 -0.714261 0.101472 0.324614 -0.338472 -0.331194 -0.352489 -0.352679 0.384061 0.242583 0.242667 0.213855 0.235476 0.234116 0.235378 0.213894 0.234218 0.285920 0.278418 0.288800 0.287948 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 N N C C C C C C C C C C C -0.306633 -0.207086 -0.208133 -0.092629 0.025885 0.351893 -0.078513 -0.030411 -0.030771 0.101472 0.324614 -0.052552 -0.052776 -0.063689 -0.064732 0.384061 0.00000 2.95292367e+00 -1.64960252e-01 1.94893784e-03 2.50296879e+02 9.44749743e+00 1.42934695e+02 -1.05590357e-01 4.49389401e-02 7.80257718e+01 -6.9631 -0.0010 0.0000 0.0003 4.2065 20.6018 30.6220 50.0544 64.0030 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 30.0949 49.9986 63.8978 76.7779 89.5086 152.4640 191.0003 208.7782 229.7982 248.6383 268.8899 325.2680 328.7203 353.2504 410.8800 430.6977 461.9904 476.8654 476.9810 515.2139 602.9539 625.8265 636.1102 672.4641 688.3690 748.8859 757.1419 784.3723 824.1708 861.6566 868.7465 883.2978 914.1926 943.3208 953.9551 974.3077 999.9745 1002.6236 1005.3163 1009.4363 1027.9001 1087.7763 1107.1790 1143.6024 1147.4220 1174.9287 1212.6640 1231.6528 1259.3053 1274.8668 1292.9503 1328.6548 1359.5520 1381.0362 1396.1036 1404.3397 1414.6397 1451.8433 1460.6177 1462.5267 1469.8547 1477.3115 1484.5117 1582.9154 1601.9104 1615.5028 2986.2425 2989.5024 3000.9488 3051.8181 3082.3975 3088.0201 3096.3504 3100.4751 3166.9073 3171.8301 3188.3725 3191.5078 3.7053 4.6507 6.9689 5.6192 5.3859 4.1144 1.0932 4.6693 1.4415 2.8219 4.7878 3.0174 2.5286 3.0415 2.9044 2.8406 4.2938 5.3381 4.6813 5.7791 4.4580 6.8934 6.2522 4.2948 8.2433 4.9379 7.6857 9.0671 3.9073 1.2445 5.8407 1.6299 1.6690 1.3154 2.3597 3.9847 1.3391 3.9666 1.3832 1.3598 3.7184 3.2485 1.2976 1.2414 2.2370 1.3173 5.6958 2.2843 2.3766 2.5412 1.2654 2.1366 8.3740 1.2451 1.2099 10.7975 3.8012 1.0516 1.1231 1.0481 1.0620 2.2624 1.1054 8.2849 8.4450 6.4822 1.0356 1.0368 1.0587 1.1056 1.0989 1.0987 1.1012 1.1005 1.0901 1.0892 1.0959 1.0973 0.0020 0.0068 0.0168 0.0195 0.0254 0.0563 0.0235 0.1199 0.0448 0.1028 0.2040 0.1881 0.1610 0.2236 0.2889 0.3105 0.5400 0.7152 0.6275 0.9038 0.9549 1.5907 1.4906 1.1443 2.3014 1.6316 2.5959 3.2867 1.5637 0.5444 2.5972 0.7492 0.8218 0.6896 1.2652 2.2287 0.7890 2.3494 0.8237 0.8164 2.3148 2.2647 0.9372 0.9566 1.7353 1.0714 4.9350 2.0416 2.2206 2.4334 1.2463 2.2223 9.1196 1.3991 1.3895 12.5464 4.4819 1.3060 1.4118 1.3209 1.3519 2.9091 1.4353 12.2307 12.7680 9.9676 5.4414 5.4593 5.6173 6.0667 6.1516 6.1730 6.2206 6.2330 6.4414 6.4561 6.5638 6.5850 0.0011 0.1017 0.0866 0.0437 0.5454 9.9114 0.0830 3.4627 0.8271 1.3887 0.0622 0.3378 3.3276 1.6684 0.0004 2.0860 2.9547 4.5526 2.7427 0.7861 2.9874 0.8644 7.8868 40.3163 6.9314 0.0946 38.2452 27.2646 31.2816 0.6738 1.6315 63.5988 0.0707 1.6622 38.2199 7.7074 0.3571 60.6031 0.2122 0.0045 141.3473 19.5483 17.2527 0.9042 25.9268 41.4545 407.7948 6.2008 76.5412 16.8002 0.0717 30.2124 88.0250 31.0070 16.4113 8.6759 59.4268 2.2340 13.2616 3.7225 10.1363 18.9179 6.5846 40.9894 13.7404 19.0352 14.8199 14.2080 41.4821 15.8585 6.2437 35.7465 10.2784 34.7890 0.8952 0.5157 0.1274 1.4082 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.08 -0.19 0.07 0.14 0.18 -0.07 0.14 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 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