Gaussian 09 GINC-KIMIK2080 CBGUSER 000278155 EM64L-G09RevD.01 25-Mar-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 278.1594999999998 0 1 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17049.inp" -scrdir="/scratch/" chk=000278155.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 000278155 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 4 5 5 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 8 8 9 9 6 10 11 16 11 21 13 17 13 14 12 16 19 15 18 22 17 23 24 18 25 20 26 21 27 28 1.2147 1.2146 1.2186 1.2175 1.3887 1.4259 1.4218 1.3394 1.3655 1.3493 1.4897 1.4799 1.415 1.4159 1.4378 1.4505 1.4021 1.4044 1.3858 1.0973 1.3962 1.1047 1.0823 1.4099 1.099 1.3885 1.09 1.423 1.0892 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 11 1 1 2 3 3 4 5 5 13 5 5 7 11 11 16 8 8 10 10 10 18 13 13 17 6 6 12 9 9 15 14 14 17 12 12 20 19 19 21 7 7 20 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 16 21 2 13 13 4 17 17 13 14 14 7 12 12 16 19 19 10 15 15 18 22 22 17 23 23 12 24 24 15 18 18 17 25 25 20 26 26 21 27 27 20 28 28 120.4685 109.9012 129.6133 108.3207 114.7431 126.0883 116.5139 117.2997 125.5188 117.121 117.3602 122.855 117.757 119.3725 128.5772 106.0484 125.3216 105.2178 117.7784 137.0009 124.2205 115.9062 119.8134 120.5533 119.3535 120.0932 119.6267 120.0952 120.2765 110.5033 122.9104 126.5862 119.6868 119.3608 120.9509 119.4734 121.0091 119.5134 117.6107 120.6307 121.7585 120.5794 120.5547 118.8658 123.9406 115.6509 120.4085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 11 11 6 6 10 10 5 5 21 21 11 11 1 1 2 2 3 3 4 4 5 5 14 14 5 5 13 13 5 5 7 7 11 11 19 19 11 11 16 16 8 8 10 10 10 10 22 22 13 13 23 23 9 9 15 15 12 12 26 26 19 19 27 27 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 6 6 10 10 10 10 11 11 11 11 16 16 11 11 21 21 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 16 13 14 13 14 7 12 7 12 12 24 5 12 20 28 10 15 10 15 15 18 15 18 8 15 8 15 18 22 18 22 16 19 16 19 6 24 6 24 20 26 20 26 17 23 17 23 17 25 17 25 9 18 9 18 14 25 14 25 21 27 21 27 7 28 7 28 -179.5835 -0.9437 -143.3154 38.1293 38.3449 -140.2104 -176.8535 0.5843 1.6247 179.0624 0.9207 -178.9666 178.757 1.7753 -0.5752 179.4489 -147.9695 34.8603 35.4097 -141.7605 -179.1342 1.3196 0.9301 -178.6162 9.8934 -173.0405 -171.5737 5.4925 175.19 -4.712 -3.4173 176.6807 -0.0337 -179.5227 177.5113 -1.9777 -0.5494 179.3328 178.7876 -1.3302 0.8604 -179.2463 -178.4165 1.4767 173.5307 -5.999 -3.7726 176.6978 -0.3813 -179.6353 179.52 0.266 -179.6016 -0.0628 -0.0729 179.466 -178.303 0.9623 2.1567 -178.5781 0.1971 -179.6989 -179.6949 0.4091 -0.3759 179.5989 179.5219 -0.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 168 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= 9870 NPrTT= 52465 LenC2= 8568 LenP2D= 28376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00687 0.01221 0.01426 0.01551 0.01616 0.01635 0.01688 0.01726 0.01770 0.01841 0.01932 0.01992 0.02018 0.02038 0.02068 0.02085 0.02092 0.02154 0.02160 0.02219 0.02532 0.05458 0.09282 0.09776 0.15036 0.15871 0.15988 0.15998 0.16000 0.16004 0.16014 0.18480 0.21740 0.22215 0.22475 0.23301 0.24397 0.24534 0.24797 0.24922 0.24982 0.24993 0.24999 0.25305 0.26964 0.27557 0.29417 0.33181 0.33674 0.33797 0.33980 0.34194 0.34803 0.34906 0.35565 0.35705 0.35944 0.38306 0.40310 0.40929 0.41127 0.42154 0.42807 0.43623 0.44059 0.44414 0.45613 0.46188 0.47252 0.50906 0.52933 0.54068 0.55293 0.63484 0.96180 0.97122 0.97846 RFO step: Lambda=-1.20079270D-06. 1 2 3 0.00161471 0.00000344 0.00000000 0.00000277 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.42926 2.43413 2.43988 2.43752 2.67694 2.66843 2.65020 2.55355 2.55654 2.57191 2.81342 2.80188 2.69544 2.68409 2.70891 2.72576 2.67852 2.65819 2.64812 2.06439 2.65484 2.06548 2.05827 2.67090 2.06488 2.66356 2.06821 2.69733 2.06666 2.06912 2.07961 1.93525 2.26248 1.84493 1.99681 2.17804 2.05236 2.05018 2.17196 2.05238 2.05884 2.15744 2.05904 2.06596 2.20928 1.85810 2.21454 1.83385 2.04654 2.40239 2.14840 2.01682 2.11272 2.11426 2.05648 2.11233 2.07131 2.10187 2.10958 1.95203 2.07629 2.25486 2.07572 2.08241 2.12496 2.07396 2.12311 2.08580 2.04442 2.12264 2.11608 2.10054 2.10866 2.07394 2.16283 2.01914 2.10121 -3.07056 -0.03392 -2.61929 0.56454 0.64973 -2.44963 -3.05964 0.03087 -0.03711 3.05340 0.02353 -3.11606 3.11143 0.03110 0.00086 3.14057 -2.66261 0.58804 0.55275 -2.47978 3.12764 0.00032 -0.01611 3.13975 0.24301 -3.01344 -2.94097 0.08575 3.05637 -0.06892 -0.04524 3.11265 -0.01552 -3.13165 3.07479 -0.04134 -0.00530 3.13403 3.10270 -0.04116 0.01764 -3.13399 -3.08746 0.04410 2.97445 -0.13632 -0.06051 3.11190 -0.01875 -3.13357 3.10602 -0.00880 -3.13321 -0.00625 -0.02258 3.10438 -3.11066 0.00475 0.04562 -3.12216 0.00989 -3.14128 -3.12170 0.01032 -0.02084 3.12271 3.13014 -0.00949 0.00006 0.00008 0.00019 0.00016 0.00001 -0.00001 0.00008 -0.00009 -0.00002 0.00006 -0.00011 -0.00003 -0.00004 0.00005 -0.00009 0.00006 0.00008 0.00004 0.00009 -0.00003 0.00005 -0.00003 0.00001 0.00006 -0.00003 0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00003 0.00007 -0.00007 0.00007 0.00027 0.00000 -0.00026 0.00007 -0.00002 -0.00005 -0.00007 0.00009 -0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00012 0.00011 0.00001 0.00001 -0.00003 0.00001 0.00006 -0.00003 -0.00003 0.00009 -0.00003 -0.00006 0.00002 0.00006 -0.00008 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00008 0.00002 -0.00002 0.00004 -0.00001 0.00007 0.00002 0.00004 0.00000 0.00011 0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00012 -0.00008 -0.00008 -0.00007 0.00007 0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00010 -0.00001 -0.00007 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00008 0.00003 0.00005 -0.00016 0.00022 0.00010 0.00010 0.00003 0.00002 0.00061 0.00074 -0.00018 0.00002 0.00014 -0.00005 0.00010 0.00010 0.00016 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00004 -0.00010 0.00008 0.00019 0.00004 0.00056 -0.00020 -0.00033 0.00036 -0.00015 -0.00021 0.00005 0.00002 -0.00004 0.00004 -0.00001 -0.00005 0.00005 -0.00003 -0.00001 -0.00012 -0.00006 0.00017 -0.00003 0.00000 0.00003 -0.00015 0.00020 -0.00004 -0.00015 0.00009 0.00006 -0.00007 0.00000 0.00007 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00105 -0.00081 0.00278 0.00156 0.00250 0.00128 0.00050 0.00010 0.00077 0.00037 0.00122 0.00031 -0.00043 0.00004 0.00028 -0.00050 -0.00236 -0.00225 -0.00287 -0.00276 0.00022 0.00026 0.00059 0.00064 -0.00118 -0.00131 0.00004 -0.00009 0.00096 0.00070 -0.00019 -0.00046 0.00060 0.00018 0.00020 -0.00022 -0.00116 -0.00013 -0.00061 0.00042 0.00007 0.00031 -0.00053 -0.00029 0.00010 -0.00019 0.00023 -0.00007 0.00033 0.00000 0.00060 0.00027 -0.00005 -0.00010 0.00025 0.00021 -0.00024 0.00009 -0.00019 0.00013 0.00023 0.00030 -0.00002 0.00006 -0.00043 0.00039 -0.00051 0.00031 -0.00004 -0.00004 0.00014 0.00008 0.00029 -0.00039 0.00003 -0.00035 -0.00007 0.00004 -0.00134 -0.00135 0.00030 0.00003 -0.00040 0.00021 -0.00003 -0.00004 -0.00014 -0.00008 0.00007 0.00002 -0.00001 0.00022 0.00002 0.00013 0.00001 -0.00003 -0.00001 -0.00001 -0.00039 0.00022 0.00007 -0.00052 0.00014 -0.00003 0.00027 -0.00022 -0.00034 0.00016 0.00018 -0.00023 0.00019 0.00004 0.00008 -0.00002 -0.00012 -0.00018 0.00016 0.00003 -0.00009 0.00037 -0.00042 0.00006 -0.00006 0.00000 0.00058 -0.00048 -0.00011 0.00044 -0.00009 -0.00035 0.00026 0.00023 -0.00049 0.00018 -0.00003 -0.00015 -0.00003 -0.00003 0.00007 -0.00010 0.00006 0.00003 -0.00007 0.00007 0.00000 -0.00117 -0.00215 -0.00331 -0.00330 -0.00213 -0.00211 0.00200 0.00091 0.00086 -0.00023 0.00256 0.00071 -0.00060 0.00070 -0.00028 -0.00027 -0.00213 -0.00073 -0.00247 -0.00108 -0.00143 -0.00104 -0.00072 -0.00033 0.00215 0.00073 0.00214 0.00072 -0.00075 -0.00019 -0.00073 -0.00017 0.00062 0.00050 -0.00046 -0.00058 -0.00205 0.00004 -0.00189 0.00020 0.00002 0.00034 -0.00015 0.00017 -0.00147 -0.00118 -0.00013 0.00016 0.00012 0.00009 -0.00046 -0.00049 -0.00009 -0.00048 -0.00039 -0.00078 0.00010 0.00013 0.00050 0.00053 0.00034 0.00020 0.00002 -0.00012 -0.00022 -0.00023 -0.00008 -0.00010 0.00004 0.00004 0.00017 0.00013 0.00013 -0.00017 0.00012 -0.00024 -0.00004 0.00005 -0.00072 -0.00061 0.00012 0.00005 -0.00026 0.00016 0.00007 0.00006 0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00019 -0.00002 0.00014 0.00002 0.00000 0.00002 -0.00002 -0.00035 0.00011 0.00015 -0.00034 0.00018 0.00053 0.00007 -0.00055 0.00002 0.00001 -0.00003 -0.00018 0.00021 0.00001 0.00012 -0.00002 -0.00017 -0.00013 0.00013 0.00002 -0.00021 0.00031 -0.00025 0.00003 -0.00006 0.00003 0.00043 -0.00028 -0.00015 0.00029 0.00000 -0.00029 0.00019 0.00023 -0.00042 0.00017 -0.00003 -0.00013 0.00000 -0.00003 0.00004 -0.00011 0.00009 0.00003 -0.00006 0.00006 -0.00001 -0.00222 -0.00296 -0.00053 -0.00174 0.00038 -0.00083 0.00250 0.00102 0.00162 0.00014 0.00378 0.00102 -0.00103 0.00074 0.00000 -0.00077 -0.00448 -0.00298 -0.00534 -0.00384 -0.00121 -0.00077 -0.00012 0.00031 0.00096 -0.00059 0.00218 0.00063 0.00021 0.00051 -0.00092 -0.00062 0.00122 0.00068 -0.00026 -0.00080 -0.00321 -0.00009 -0.00250 0.00062 0.00009 0.00066 -0.00068 -0.00011 -0.00137 -0.00137 0.00010 0.00009 0.00045 0.00009 0.00014 -0.00022 -0.00013 -0.00058 -0.00013 -0.00057 -0.00013 0.00022 0.00031 0.00066 0.00057 0.00051 0.00000 -0.00006 -0.00065 0.00015 -0.00059 0.00021 2.42929 2.43417 2.44005 2.43765 2.67707 2.66826 2.65032 2.55331 2.55650 2.57196 2.81270 2.80127 2.69556 2.68414 2.70866 2.72592 2.67858 2.65825 2.64814 2.06433 2.65493 2.06545 2.05829 2.67109 2.06486 2.66370 2.06823 2.69733 2.06667 2.06910 2.07926 1.93536 2.26263 1.84459 1.99699 2.17857 2.05243 2.04964 2.17198 2.05239 2.05881 2.15726 2.05925 2.06597 2.20940 1.85808 2.21437 1.83371 2.04667 2.40240 2.14818 2.01713 2.11247 2.11429 2.05642 2.11236 2.07174 2.10159 2.10944 1.95232 2.07630 2.25457 2.07591 2.08264 2.12454 2.07413 2.12309 2.08567 2.04442 2.12261 2.11612 2.10043 2.10875 2.07397 2.16277 2.01920 2.10121 -3.07279 -0.03688 -2.61982 0.56281 0.65010 -2.45045 -3.05714 0.03189 -0.03549 3.05354 0.02732 -3.11504 3.11040 0.03184 0.00086 3.13980 -2.66709 0.58506 0.54741 -2.48363 3.12643 -0.00045 -0.01624 3.14006 0.24398 -3.01403 -2.93880 0.08638 3.05659 -0.06841 -0.04616 3.11203 -0.01430 -3.13097 3.07453 -0.04214 -0.00851 3.13394 3.10020 -0.04054 0.01773 -3.13334 -3.08814 0.04398 2.97308 -0.13770 -0.06041 3.11200 -0.01830 -3.13348 3.10616 -0.00902 -3.13334 -0.00682 -0.02271 3.10381 -3.11079 0.00497 0.04593 -3.12149 0.01046 -3.14077 -3.12170 0.01025 -0.02149 3.12287 3.12954 -0.00928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000060 0.009268 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097785e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 8 8 9 9 6 10 11 16 11 21 13 17 13 14 12 16 19 15 18 22 17 23 24 18 25 20 26 21 27 28 1.2855 1.2881 1.2911 1.2899 1.4166 1.4121 1.4024 1.3513 1.3529 1.361 1.4888 1.4827 1.4264 1.4204 1.4335 1.4424 1.4174 1.4067 1.4013 1.0924 1.4049 1.093 1.0892 1.4134 1.0927 1.4095 1.0944 1.4274 1.0936 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 5 11 1 1 2 3 3 4 5 5 13 5 5 7 11 11 16 8 8 10 10 10 18 13 13 17 6 6 12 9 9 15 14 14 17 12 12 20 19 19 21 7 7 20 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 11 16 21 2 13 13 4 17 17 13 14 14 7 12 12 16 19 19 10 15 15 18 22 22 17 23 23 12 24 24 15 18 18 17 25 25 20 26 26 21 27 27 20 28 28 119.1531 110.8817 129.6304 105.7065 114.4086 124.7924 117.5913 117.4669 124.4443 117.5925 117.963 123.6122 117.9741 118.371 126.5826 106.4615 126.8839 105.0716 117.2581 137.6466 123.094 115.5554 121.0498 121.1382 117.8277 121.0274 118.6772 120.4286 120.8702 111.8433 118.9628 129.1937 118.9298 119.3135 121.7515 118.8292 121.6454 119.5078 117.1368 121.6185 121.2422 120.3523 120.8175 118.828 123.9211 115.6881 120.3907 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 11 6 6 11 11 6 6 10 10 5 5 21 21 11 11 1 1 2 2 3 3 4 4 5 5 14 14 5 5 13 13 5 5 7 7 11 11 19 19 11 11 16 16 8 8 10 10 10 10 22 22 13 13 23 23 9 9 15 15 12 12 26 26 19 19 27 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 6 6 10 10 10 10 11 11 11 11 16 16 11 11 21 21 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 16 13 14 13 14 7 12 7 12 12 24 5 12 20 28 10 15 10 15 15 18 15 18 8 15 8 15 18 22 18 22 16 19 16 19 6 24 6 24 20 26 20 26 17 23 17 23 17 25 17 25 9 18 9 18 14 25 14 25 21 27 21 27 7 28 7 -175.9304 -1.9433 -150.0742 32.346 37.2266 -140.3532 -175.3045 1.7687 -2.1263 174.9469 1.3484 -178.5369 178.2721 1.7819 0.0491 179.9414 -152.5561 33.6923 31.6704 -142.0812 179.2008 0.0183 -0.9231 179.8945 13.9237 -172.6576 -168.5054 4.9133 175.1173 -3.9488 -2.5921 178.3417 -0.889 -179.4303 176.1726 -2.3686 -0.3036 179.5669 177.7714 -2.3581 1.0106 -179.5646 -176.8983 2.5265 170.4234 -7.8107 -3.4669 178.2989 -1.0744 -179.5405 177.9619 -0.5042 -179.5197 -0.358 -1.2936 177.868 -178.2274 0.2722 2.6141 -178.8864 0.5667 -179.9818 -178.8604 0.591 -1.1942 178.9183 179.3435 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 278.1594999999998 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.165310 0.000000 6.229557 6.911089 0.000000 4.875557 6.040639 2.165975 0.000000 4.109969 2.920383 6.332843 6.366950 0.000000 5.391560 3.889344 6.987871 7.316986 1.388718 0.000000 3.424732 2.954844 7.603307 7.093154 2.511438 3.628884 0.000000 1.214673 1.214558 6.005005 5.006680 3.033731 4.244981 2.927451 0.000000 5.070081 5.899507 1.218645 1.217519 5.699729 6.522935 6.751769 4.935376 0.000000 3.564004 2.924882 4.951081 4.961067 1.425926 2.443357 3.182733 2.567485 4.278810 0.000000 4.052020 2.934667 7.416446 7.209277 1.421758 2.300894 1.365528 3.175414 6.683750 2.576803 0.000000 5.369880 3.931936 8.576645 8.533926 2.284457 2.293241 2.490388 4.449760 7.931442 3.687166 1.437757 0.000000 2.304356 2.313845 4.726407 4.137262 2.494906 3.677533 3.285611 1.489662 3.775310 1.414958 3.190746 4.501556 0.000000 4.728882 4.269197 4.114631 4.721655 2.432791 2.902492 4.413164 3.838277 3.763869 1.415870 3.718820 4.623839 2.443781 0.000000 2.742698 3.461119 3.565712 2.734103 3.761717 4.846861 4.503549 2.453428 2.487126 2.439304 4.533730 5.860815 1.404355 2.810133 0.000000 6.007500 4.371639 8.270836 8.513408 2.211787 1.339432 3.621848 4.919160 7.769288 3.559171 2.294744 1.450480 4.659192 4.170167 5.942012 0.000000 4.128691 4.638796 2.306365 2.308341 4.221400 5.073945 5.407476 3.746640 1.479856 2.799219 5.235458 6.460630 2.420754 2.414679 1.396169 6.302793 0.000000 4.957732 4.969182 2.730610 3.576647 3.710835 4.270512 5.385264 4.297983 2.494734 2.433069 4.915380 5.946079 2.815535 1.385766 2.441675 5.550845 1.409877 0.000000 6.021498 4.717181 9.805140 9.631611 3.600956 3.682427 2.883747 5.281324 9.109110 4.946236 2.431436 1.402061 5.586033 5.946104 6.947893 2.654122 7.658282 7.234097 0.000000 5.574664 4.679373 9.943529 9.533830 4.115116 4.600286 2.447367 5.092591 9.150422 5.260532 2.716039 2.387101 5.610488 6.389065 6.906530 3.817782 7.763888 7.551799 1.388511 0.000000 4.345423 3.882381 8.915405 8.342267 3.659945 4.544281 1.349312 4.030849 8.054899 4.506595 2.286415 2.762292 4.600820 5.709981 5.797728 4.160212 6.738282 6.715707 2.441968 1.422990 0.000000 5.693044 4.988075 4.787726 5.692803 2.637151 2.603269 4.839238 4.730551 4.648844 2.175294 3.930540 4.532384 3.435197 1.097295 3.907377 3.823060 3.413714 2.156218 5.876306 6.508706 6.038055 0.000000 2.460438 3.732111 3.913234 2.434638 4.664235 5.813617 4.996585 2.639930 2.706445 3.442224 5.251253 6.621617 2.179116 3.914809 1.104733 6.837524 2.173705 3.442709 7.600095 7.403073 6.195954 5.012076 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13261 0.85890 0.98490 0.90844 1.17992 1.22443 0.94171 0.36003 0.37559 0.18434 1.13261 0.85889 0.98375 0.91291 0.99771 1.14343 1.20613 0.24221 0.33560 0.34518 1.13260 0.85892 0.98305 0.90536 1.24687 1.01526 1.08726 0.35470 0.27167 0.31937 1.13260 0.85892 0.98341 0.90579 1.30985 1.04489 0.99431 0.39093 0.28707 0.26268 1.15920 0.83094 0.82658 0.75227 0.97611 1.15544 0.93385 0.12960 0.41989 0.08406 1.16000 0.83009 0.90877 0.80102 1.01690 0.88625 0.93608 0.06346 0.27974 0.11227 1.15971 0.83034 0.88395 0.75272 1.11507 0.85662 0.96699 0.16613 0.28457 -0.02707 1.15949 0.83055 0.89883 0.56133 0.99312 1.00853 0.98266 0.19570 0.23132 0.10117 1.15948 0.83052 0.90110 0.55357 1.02929 0.97789 0.98098 0.19325 0.15908 0.17945 1.17435 0.81395 0.76828 0.30763 0.82341 0.88385 0.87473 -0.06816 -0.00946 0.02893 1.17431 0.81402 0.76527 0.32298 0.85563 0.83713 0.88088 0.10142 0.19633 0.04436 1.17429 0.81397 0.75538 0.42789 0.92308 0.81316 0.90372 -0.14581 0.22329 -0.11956 1.17431 0.81380 0.76196 0.37867 0.90407 0.81959 0.87031 -0.09321 0.04187 0.07682 1.17434 0.81401 0.75432 0.56574 0.92409 0.84605 0.86133 0.03704 0.17302 0.17598 1.17434 0.81395 0.75205 0.61960 0.91363 0.85859 0.85598 0.16483 0.18020 0.17209 1.17433 0.81414 0.76350 0.55169 0.86576 0.80540 0.94330 0.13351 0.22342 0.14219 1.17435 0.81393 0.76735 0.36358 0.79188 0.90449 0.89713 -0.03962 -0.04529 -0.03236 1.17437 0.81400 0.75604 0.57216 0.93933 0.84522 0.83596 0.12737 0.16158 0.15392 1.17438 0.81405 0.75812 0.52505 0.94510 0.74177 0.93298 0.11832 0.21374 0.05260 1.17436 0.81416 0.75621 0.50500 0.93535 0.77108 0.92237 0.08700 0.23562 -0.03744 1.17443 0.81414 0.77215 0.50095 0.87260 0.74889 0.95667 0.13857 0.20834 0.14040 0.50521 0.20451 0.49363 0.18519 0.51251 0.20945 0.50301 0.20386 0.51505 0.22549 0.51444 0.24655 0.51259 0.23657 6.2637 -2.7403 -1.9283 7.1036 -116.6184 -123.7550 -118.2632 -5.6910 5.3911 -0.5050 2.9271 -4.2095 1.2824 -5.6910 5.3911 -0.5050 292.6432 11.3356 -17.0537 -18.4233 15.5764 -17.6581 25.7569 -6.9599 -20.5257 7.3025 -6627.9576 -803.1009 -1127.2911 -242.1975 33.2592 -63.7470 -249.0098 -20.4468 -246.2637 -1244.7435 -1107.5188 -331.4587 -82.1624 -25.6871 -6.5607 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 0 278.1594999999998 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280649 0.000000 6.345209 7.017716 0.000000 4.890966 6.134840 2.283579 0.000000 4.200432 2.910397 6.396143 6.424241 0.000000 5.533596 3.945611 7.009777 7.386202 1.416576 0.000000 3.451441 2.907045 7.624168 7.054798 2.461406 3.627897 0.000000 1.285509 1.288085 6.068937 5.027531 3.036020 4.307888 2.867376 0.000000 5.103765 5.950697 1.291128 1.289883 5.706695 6.517972 6.693512 4.929995 0.000000 3.652302 2.932395 5.030105 5.035180 1.412072 2.439163 3.109632 2.563208 4.300035 0.000000 4.147166 2.936774 7.469899 7.239790 1.402425 2.321577 1.352860 3.186872 6.674171 2.546955 0.000000 5.482059 3.963241 8.611979 8.570059 2.271798 2.314501 2.492606 4.489707 7.916715 3.659442 1.433496 0.000000 2.375268 2.375857 4.792551 4.174667 2.501678 3.721690 3.202011 1.488796 3.772766 1.426367 3.181316 4.509379 0.000000 4.811216 4.272368 4.174328 4.800633 2.427541 2.854109 4.361210 3.829517 3.778308 1.420359 3.696545 4.587246 2.444857 0.000000 2.782811 3.526977 3.640634 2.768653 3.775207 4.882608 4.430834 2.449901 2.487434 2.466362 4.528946 5.866080 1.406654 2.829130 0.000000 6.134276 4.418910 8.291692 8.568898 2.206588 1.351280 3.603549 4.973130 7.757313 3.537706 2.282711 1.442412 4.685450 4.122850 5.963177 0.000000 4.182974 4.685339 2.374609 2.378177 4.225325 5.068968 5.345312 3.742079 1.482693 2.817515 5.222846 6.444593 2.418472 2.423108 1.404881 6.289940 0.000000 5.037170 5.000072 2.774092 3.653834 3.722338 4.243086 5.345317 4.299445 2.499598 2.457561 4.910697 5.927296 2.823864 1.401326 2.461940 5.522625 1.413379 0.000000 6.121787 4.753340 9.845738 9.656914 3.596717 3.719493 2.900515 5.321967 9.093558 4.924191 2.434160 1.417410 5.590552 5.919630 6.948492 2.666716 7.643117 7.222177 0.000000 5.622231 4.685086 9.973039 9.514132 4.101571 4.640447 2.461271 5.092622 9.109195 5.223021 2.717009 2.412099 5.578066 6.358536 6.869262 3.837366 7.725115 7.530628 1.409496 0.000000 4.356171 3.855875 8.933763 8.291308 3.628064 4.565590 1.360995 3.988873 7.992973 4.448583 2.281291 2.777455 4.531510 5.666898 5.727350 4.161807 6.677573 6.680334 2.461159 1.427364 0.000000 5.764561 4.961191 4.849936 5.779598 2.608963 2.498100 4.775451 4.707355 4.671393 2.158583 3.882803 4.460133 3.425586 1.092430 3.921233 3.729287 3.424515 2.176067 5.818305 6.458131 5.981932 0.000000 2.471396 3.805786 3.987266 2.447473 4.668363 5.848093 4.922674 2.637586 2.707026 3.457140 5.243898 6.627306 2.175016 3.922072 1.093006 6.859131 2.178098 3.452435 7.600736 7.361693 6.120488 5.014202 0.000000 7.185315 5.366277 9.055464 9.487282 3.237832 2.106588 4.645853 6.002788 8.614134 4.495213 3.351523 2.291842 5.696738 4.896479 6.939697 1.089191 7.168920 6.285788 3.180337 4.514382 5.067853 4.325318 7.862110 0.000000 6.100970 6.065174 2.432566 3.979223 4.607630 4.909101 6.333163 5.389163 2.699228 3.456030 5.831570 6.739377 3.916173 2.182756 3.441495 6.194232 2.170935 1.092690 8.053926 8.438089 7.645461 2.537728 4.341107 6.845118 0.000000 7.179024 5.691254 10.774611 10.683855 4.469983 4.308827 3.994849 6.352140 10.073763 5.848969 3.446467 2.198504 6.605506 6.750575 7.972085 3.057681 8.611635 8.096484 1.094449 2.187391 3.461044 6.520053 8.653398 3.202687 8.872190 0.000000 6.400588 5.585753 10.987258 10.453522 5.195186 5.695372 3.424061 6.003374 10.102448 6.300255 3.808614 3.418696 6.587682 7.437534 7.849418 4.801833 8.745305 8.590924 2.182223 1.093627 2.176870 7.530100 8.274453 5.360464 9.497198 2.537431 0.000000 4.335665 4.332504 9.275142 8.421566 4.527745 5.580455 2.084012 4.293070 8.270004 5.143851 3.264495 3.872283 4.976174 6.370535 6.023109 5.249165 7.061434 7.241288 3.453067 2.194889 1.094933 6.793591 6.246937 6.162405 8.223496 4.369091 2.508664 0.000000 0.6965300 0.1890579 0.1618287 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= 214 215 215 215 215 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 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= 9870 NPrTT= 52465 LenC2= 8561 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 215 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1034.13211855797 -1033.98129286759 0.150825690380 -1034.53977689970 -0.558484032111 -1034.48159783815 0.058179061552 -1034.55927780605 -0.077679967895 -1034.63784777202 -0.078569965973 -1034.63977827295 -0.001930500929 -1034.64038563871 -0.000607365763 -1034.64049279319 -0.000107154477 -1034.64055606745 -0.000063274258 -1034.64055984882 -0.000003781372 -1034.64044836218 0.000111486640 -1034.64044857487 -0.000000212689 -1034.64044852732 0.000000047547 -1034.64044867578 -0.000000148465 -1034.64044879255 -0.000000116760 -1034.64044879521 -0.000000002666 -1034.64044879540 -0.000000000189 -1034.64044879546 -0.000000000059 -1034.64044879548 -0.000000000023 -1034.64044880 20 1.031292630107e+03 -5.606850641957e+03 1.946004378052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46433620e+00 -1.07809836e+00 -7.58634896e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.030177986 0.023291957 0.090577795 0.071839982 0.045051629 -0.053700181 -0.050550612 -0.066632484 -0.050772764 -0.035779908 0.062223484 0.067864564 0.008719335 0.006402543 0.020156899 -0.011515950 -0.004906119 -0.022813815 -0.013970880 -0.000085277 -0.015184202 -0.034968819 -0.058351646 -0.030815832 0.070448043 0.004343095 -0.013314755 0.015589217 -0.000942271 -0.005793045 0.001122576 -0.000886112 0.003386677 -0.016779802 -0.000021604 -0.008821801 -0.008509455 -0.012352149 -0.002264700 0.010066001 -0.002287838 -0.005594907 -0.004859073 0.010111885 0.011115027 0.007208593 0.002417718 0.019504361 0.013453079 -0.001958540 -0.005245061 -0.016300034 -0.005665951 -0.003876118 0.008061385 -0.001776573 -0.010424656 0.003184086 0.002523193 0.014243271 0.003601082 0.000173471 0.008741618 0.001517593 0.002469621 0.003556461 0.002948303 -0.003893618 -0.005148518 -0.002220185 -0.001046733 -0.006832947 0.001776101 0.002564022 0.002558893 0.003490442 -0.000430682 -0.000486378 0.002199568 0.000166599 0.002425745 0.000407318 -0.000501619 -0.003041631 0.090577795 0.025428567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.66904618535 -1034.66928006544 -0.000233880085 -1034.66927181778 0.000008247659 -1034.66928331046 -0.000011492680 -1034.66916967823 0.000113632232 -1034.66912728003 0.000042398194 -1034.66916772954 -0.000040449506 -1034.66917127515 -0.000003545609 -1034.66917120529 0.000000069864 -1034.66917130101 -0.000000095729 -1034.66917130365 -0.000000002638 -1034.66917130374 -0.000000000092 -1034.66917130381 -0.000000000062 -1034.66917130374 0.000000000064 -1034.66917130 14 1.030260928220e+03 -5.582853718133e+03 1.934822439404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815007 -18.814554 -18.813876 -18.813857 -14.227731 -14.225404 -14.118116 -14.070535 -14.036926 -10.018053 -10.007205 -10.006365 -9.999186 -9.970299 -9.968758 -9.968185 -9.964934 -9.959768 -9.959717 -9.956395 -9.944657 -1.126251 -1.123852 -1.007659 -0.970856 -0.968838 -0.903831 -0.864812 -0.821988 -0.776976 -0.765010 -0.757186 -0.730840 -0.675653 -0.670679 -0.629690 -0.610121 -0.601426 -0.579953 -0.547823 -0.532947 -0.509465 -0.498777 -0.490220 -0.483976 -0.482891 -0.475173 -0.469548 -0.457294 -0.452674 -0.450014 -0.435651 -0.433864 -0.414703 -0.411106 -0.391401 -0.383417 -0.376694 -0.373910 -0.360830 -0.321942 -0.291867 -0.291688 -0.283223 -0.279794 -0.278408 -0.272476 -0.267794 -0.260564 -0.251920 -0.249397 -0.246610 -0.240830 -0.155712 -0.147610 -0.111958 -0.086040 -0.076964 -0.050643 -0.032407 0.021369 0.046232 0.053650 0.068070 0.074387 0.079309 0.095622 0.099804 0.104951 0.112613 0.118526 0.126332 0.134837 0.141503 0.143886 0.150642 0.166106 0.172800 0.191278 0.193037 0.202691 0.206565 0.217352 0.222867 0.233863 0.238135 0.244549 0.250430 0.261484 0.273119 0.275866 0.281479 0.289236 0.297837 0.302684 0.306799 0.313765 0.321036 0.326712 0.330127 0.340001 0.344373 0.345433 0.353311 0.359969 0.363381 0.368741 0.374804 0.378535 0.386096 0.390276 0.393813 0.421589 0.437586 0.440641 0.444389 0.458914 0.464056 0.480015 0.489719 0.500282 0.516855 0.522296 0.541652 0.543248 0.548534 0.560111 0.563223 0.576236 0.582382 0.585785 0.597432 0.605049 0.613704 0.619065 0.644028 0.653111 0.656872 0.666861 0.675888 0.678377 0.689547 0.719571 0.724637 0.747314 0.781282 0.793585 0.804323 0.809869 0.836225 0.849670 0.870632 0.880169 0.886050 0.897654 0.906386 0.928614 0.940220 0.949365 0.970513 0.984557 1.000841 1.044697 1.057879 1.079010 1.098304 1.106539 1.133073 1.157906 1.194466 1.202096 1.283116 1.321705 1.340332 1.357313 1.403379 1.417117 1.442255 1.512517 1.540325 1.615717 1.725245 1.745506 22.214673 22.312711 22.443865 22.514313 22.538571 22.544273 22.562879 22.608113 22.623671 22.666345 22.704072 22.725860 31.310880 31.334959 31.431058 31.477528 31.527278 41.435736 41.457188 41.531964 41.547692 29.116511 29.116406 29.116242 29.117168 22.047168 22.046750 22.044128 22.048345 22.045435 15.955237 15.953442 15.952751 15.954039 15.955905 15.952643 15.953657 15.953988 15.955479 15.953656 15.952451 15.955527 2.500697 2.497301 1.899162 2.819596 2.817185 1.906644 1.662460 1.825496 1.899240 1.835298 1.821644 1.792962 2.053876 1.918737 1.696350 1.618452 1.876083 1.609451 2.020342 1.757821 2.233068 1.666108 1.812152 1.709465 1.817894 1.767766 1.642330 1.653862 2.339814 1.675255 1.501105 1.644901 1.406529 1.633041 1.458551 1.213726 1.448542 1.465391 1.315180 1.318895 1.494267 1.444531 2.044910 2.360861 2.273205 2.340783 2.365539 1.486100 2.580323 2.482932 1.900319 1.657395 2.345959 2.591531 1.741874 1.653794 1.986271 1.792509 1.877120 2.736915 2.154872 3.077808 2.121003 2.187810 1.920904 1.432130 1.835811 1.492301 1.426826 1.911296 1.776454 1.978353 2.002887 2.567615 2.106650 1.527322 1.662880 2.350035 2.332764 1.731049 1.454563 1.765334 2.665787 1.703183 1.382735 1.445419 2.159327 1.663074 1.384103 1.453478 1.774481 1.547281 1.771711 1.689864 1.761543 1.951514 1.614967 1.680752 1.883582 1.954055 1.894941 1.913831 1.939905 2.346938 1.704204 2.023970 1.896563 1.893429 2.276367 1.682834 1.928869 2.440224 2.310123 2.014652 2.044818 2.063004 2.490523 2.257658 1.986975 2.299647 2.292811 2.585784 2.428903 2.444667 2.268729 3.011268 2.471544 2.356403 2.711171 2.478678 2.199143 2.254908 2.132815 2.392520 2.425422 2.515415 2.398403 2.324567 2.443296 2.344896 2.314844 2.305668 2.311859 2.342421 2.265230 2.482117 2.282454 2.377747 2.539471 2.742832 2.660942 2.611049 2.611862 2.776945 2.626306 2.800415 2.746445 2.722092 2.793768 2.876721 2.927915 2.853107 2.927011 3.013900 2.781458 2.971901 2.787824 2.755238 2.632811 2.770041 2.923443 3.475074 3.915218 3.079268 3.626966 3.450413 3.856911 4.283271 4.851822 4.939974 5.334727 5.364160 57.410131 57.410585 57.409149 57.411899 57.404887 57.399971 57.405322 57.398836 57.393518 57.400651 57.386093 57.384962 80.067038 80.067303 80.076243 80.063134 80.069660 105.851629 105.849440 105.839088 105.837887 1.030260928220D+03 PT3736.600S 2018-03-25T18:40:11.000+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 O N N N N N C C C C C C C C C C C C H H H H H H H -0.150871 -0.158434 -0.175072 -0.170457 -0.267930 0.005415 0.010954 0.037316 0.035389 0.402502 0.007667 0.230581 0.251804 -0.325925 -0.505256 -0.417244 0.404548 -0.379960 -0.276106 -0.163706 -0.327142 0.290281 0.321174 0.278032 0.293132 0.259453 0.239009 0.250843 0.00000 -14.22540 -14.11812 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81501 -18.81455 -18.81388 -18.81386 -14.22773 -14.22540 -14.11812 -14.07054 -14.03693 -10.01805 -10.00720 -10.00636 -9.99919 -9.97030 -9.96876 -9.96819 -9.96493 -9.95977 -9.95972 -9.95640 -9.94466 -1.12625 -1.12385 -1.00766 -0.97086 -0.96884 -0.90383 -0.86481 -0.82199 -0.77698 -0.76501 -0.75719 -0.73084 -0.67565 -0.67068 -0.62969 -0.61012 -0.60143 -0.57995 -0.54782 -0.53295 -0.50946 -0.49878 -0.49022 -0.48398 -0.48289 -0.47517 -0.46955 -0.45729 -0.45267 -0.45001 -0.43565 -0.43386 -0.41470 -0.41111 -0.39140 -0.38342 -0.37669 -0.37391 -0.36083 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85879 0.99380 0.93182 1.16301 1.22166 0.89752 0.37672 0.39556 0.20447 1.13277 0.85879 0.99258 0.93705 0.96956 1.13814 1.17502 0.26386 0.35796 0.35993 1.13277 0.85881 0.99250 0.92928 1.22389 0.98819 1.07174 0.37300 0.29605 0.33265 1.13277 0.85880 0.99308 0.92972 1.29806 1.02859 0.95653 0.41154 0.31524 0.26868 1.15920 0.83092 0.82754 0.75102 0.98112 1.14718 0.93954 0.12126 0.41334 0.08827 1.16012 0.82997 0.91705 0.82157 1.00850 0.88461 0.91100 0.06935 0.28110 0.11756 1.15972 0.83031 0.88548 0.75754 1.11419 0.85997 0.96267 0.17592 0.28236 -0.03477 1.15966 0.83050 0.89349 0.64781 0.96753 0.98333 0.95583 0.20145 0.22787 0.10286 1.15966 0.83047 0.89457 0.64347 1.00068 0.95489 0.95515 0.18163 0.18650 0.17108 1.17434 0.81397 0.76800 0.30981 0.83035 0.87741 0.87434 -0.06626 0.01375 0.02558 1.17428 0.81401 0.76773 0.29881 0.86463 0.83961 0.88525 0.10766 0.19124 0.03058 1.17428 0.81398 0.75505 0.42654 0.92025 0.81901 0.90058 -0.14079 0.21683 -0.12328 1.17434 0.81383 0.76197 0.38210 0.90211 0.81194 0.86798 -0.10447 0.03050 0.06416 1.17435 0.81402 0.75413 0.57533 0.91947 0.83891 0.86580 0.02813 0.17558 0.17713 1.17435 0.81394 0.75444 0.61863 0.90990 0.85261 0.86176 0.16290 0.18074 0.16761 1.17435 0.81412 0.76497 0.56134 0.86252 0.79864 0.94405 0.12279 0.22024 0.14619 1.17437 0.81397 0.76711 0.36879 0.78116 0.90019 0.89975 -0.06876 -0.02069 -0.05079 1.17439 0.81401 0.75706 0.57756 0.93418 0.83742 0.83991 0.13573 0.16442 0.14764 1.17442 0.81407 0.75796 0.54351 0.93948 0.73731 0.92103 0.11974 0.21560 0.05406 1.17439 0.81418 0.75630 0.51387 0.93094 0.76833 0.91459 0.08297 0.23505 -0.02871 1.17445 0.81414 0.77326 0.50195 0.86956 0.74594 0.95520 0.13631 0.20817 0.14119 0.50677 0.19867 0.49685 0.17264 0.50970 0.21204 0.50447 0.19829 0.51260 0.22786 0.51203 0.24984 0.51418 0.23078 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 O N N N N N C C C C C C C C C C C C H H H H H H H -0.176130 -0.185659 -0.198884 -0.192997 -0.259385 -0.000830 0.006618 0.029667 0.021903 0.378723 0.026197 0.237540 0.295553 -0.322826 -0.496869 -0.409210 0.434893 -0.382323 -0.277183 -0.161914 -0.320170 0.294561 0.330512 0.278264 0.297240 0.259535 0.238133 0.255037 0.00000 2.80174981e+00 -1.23272146e+00 -8.05341942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1213 -3.1333 -2.0470 8.0449 -118.5111 -125.0722 -117.9488 -7.0653 6.0149 -0.5550 1.9996 -4.5615 2.5619 -7.0653 6.0149 -0.5550 314.0550 6.2387 -17.8042 -16.8095 15.6029 -17.7452 29.5791 -8.9915 -22.0532 7.6686 -6692.1440 -838.1883 -1154.7102 -292.5862 69.2493 -73.3606 -267.2570 1.7715 -255.3768 -1243.3453 -1118.7921 -342.1839 -77.7990 -21.6436 -13.5569 0 -1034.6691713 3.884E-9 9.006E-5 1.4866588,-3.3913466,1.9046878,-5.2529115,4.4719627,-0.4126038 C01 [X(C12H7N5O4)] 2.8017498 -1.2327215 -0.8053419 @ -0.000074854 -0.000083276 0.000063094 0.000088553 -0.000156942 -0.000176014 -0.000086222 -0.000083947 -0.000170759 -0.000032419 0.000157507 0.000076766 0.000031784 0.000149016 0.000030828 0.000007041 -0.000285202 -0.000045052 0.000026523 -0.000072721 -0.000073615 -0.000103525 0.000185910 0.000043722 0.000158032 -0.000121383 0.000121218 0.000078797 -0.000053863 0.000001002 0.000066341 0.000166552 -0.000036242 -0.000060650 -0.000126216 0.000113784 0.000137777 0.000052786 0.000092061 -0.000004960 0.000014485 -0.000095105 0.000015153 0.000009499 -0.000057958 -0.000182804 0.000266731 -0.000025272 -0.000203602 0.000018396 0.000022479 -0.000008162 -0.000041268 -0.000022717 0.000045509 -0.000071601 -0.000045562 0.000019790 0.000047742 0.000076852 0.000003647 -0.000069945 0.000092470 0.000006684 0.000025981 0.000019349 0.000014190 -0.000030970 -0.000008557 0.000018414 0.000017033 -0.000001197 0.000007996 0.000024389 0.000008154 0.000009414 0.000012195 -0.000006148 0.000005620 0.000022837 0.000016958 0.000015932 0.000026275 -0.000014538 278.1594999999998 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278155 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H7N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17740.inp" -scrdir="/scratch/" chk=000278155-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 000278155 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000284 0.000096 0.011080 0.003568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.980579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.1012169930 224 532 224 73 73 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 0 278.1594999999998 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280649 0.000000 6.345209 7.017716 0.000000 4.890967 6.134840 2.283578 0.000000 4.200431 2.910397 6.396143 6.424241 0.000000 5.533595 3.945611 7.009777 7.386201 1.416576 0.000000 3.451441 2.907045 7.624169 7.054799 2.461406 3.627897 0.000000 1.285508 1.288085 6.068937 5.027531 3.036020 4.307888 2.867377 0.000000 5.103765 5.950696 1.291128 1.289882 5.706695 6.517972 6.693512 4.929994 0.000000 3.652302 2.932395 5.030106 5.035181 1.412072 2.439162 3.109632 2.563209 4.300035 0.000000 4.147165 2.936773 7.469899 7.239790 1.402425 2.321577 1.352860 3.186872 6.674170 2.546954 0.000000 5.482058 3.963241 8.611978 8.570059 2.271798 2.314501 2.492606 4.489708 7.916714 3.659442 1.433496 0.000000 2.375268 2.375856 4.792552 4.174667 2.501678 3.721690 3.202011 1.488796 3.772766 1.426368 3.181315 4.509379 0.000000 4.811216 4.272368 4.174328 4.800633 2.427541 2.854108 4.361210 3.829517 3.778307 1.420359 3.696545 4.587246 2.444857 0.000000 2.782812 3.526977 3.640634 2.768653 3.775207 4.882607 4.430835 2.449901 2.487433 2.466362 4.528946 5.866080 1.406654 2.829129 0.000000 6.134276 4.418910 8.291693 8.568899 2.206588 1.351281 3.603549 4.973130 7.757313 3.537706 2.282711 1.442411 4.685450 4.122851 5.963178 0.000000 4.182974 4.685340 2.374609 2.378177 4.225326 5.068968 5.345312 3.742079 1.482693 2.817516 5.222846 6.444593 2.418472 2.423108 1.404881 6.289941 0.000000 5.037170 5.000072 2.774092 3.653834 3.722338 4.243085 5.345317 4.299445 2.499598 2.457562 4.910696 5.927295 2.823864 1.401326 2.461939 5.522626 1.413379 0.000000 6.121786 4.753340 9.845739 9.656915 3.596718 3.719493 2.900515 5.321968 9.093558 4.924191 2.434161 1.417411 5.590552 5.919630 6.948492 2.666716 7.643117 7.222177 0.000000 5.622231 4.685085 9.973039 9.514131 4.101570 4.640446 2.461270 5.092622 9.109194 5.223020 2.717009 2.412099 5.578065 6.358536 6.869262 3.837365 7.725115 7.530627 1.409497 0.000000 4.356171 3.855875 8.933763 8.291308 3.628064 4.565590 1.360995 3.988874 7.992973 4.448582 2.281291 2.777456 4.531510 5.666898 5.727350 4.161807 6.677573 6.680334 2.461160 1.427364 0.000000 5.764561 4.961191 4.849936 5.779597 2.608963 2.498099 4.775451 4.707355 4.671393 2.158583 3.882803 4.460133 3.425587 1.092430 3.921233 3.729288 3.424514 2.176066 5.818305 6.458131 5.981932 0.000000 2.471396 3.805786 3.987266 2.447474 4.668363 5.848092 4.922674 2.637585 2.707026 3.457140 5.243898 6.627306 2.175016 3.922072 1.093006 6.859131 2.178099 3.452435 7.600736 7.361693 6.120488 5.014202 0.000000 7.185315 5.366278 9.055465 9.487283 3.237832 2.106588 4.645853 6.002788 8.614135 4.495213 3.351523 2.291842 5.696738 4.896479 6.939697 1.089191 7.168921 6.285788 3.180337 4.514382 5.067854 4.325318 7.862110 0.000000 6.100970 6.065174 2.432566 3.979223 4.607630 4.909100 6.333163 5.389163 2.699228 3.456031 5.831570 6.739377 3.916174 2.182756 3.441494 6.194233 2.170935 1.092690 8.053926 8.438088 7.645461 2.537728 4.341107 6.845118 0.000000 7.179024 5.691254 10.774611 10.683855 4.469984 4.308827 3.994849 6.352140 10.073763 5.848969 3.446467 2.198505 6.605506 6.750576 7.972086 3.057681 8.611636 8.096485 1.094448 2.187391 3.461044 6.520054 8.653398 3.202688 8.872190 0.000000 6.400587 5.585753 10.987258 10.453522 5.195186 5.695372 3.424061 6.003374 10.102448 6.300254 3.808615 3.418696 6.587682 7.437535 7.849419 4.801833 8.745305 8.590924 2.182223 1.093627 2.176870 7.530101 8.274452 5.360464 9.497199 2.537430 0.000000 4.335664 4.332504 9.275142 8.421566 4.527745 5.580455 2.084012 4.293070 8.270004 5.143851 3.264496 3.872283 4.976174 6.370535 6.023109 5.249164 7.061434 7.241288 3.453067 2.194889 1.094933 6.793591 6.246937 6.162405 8.223496 4.369091 2.508664 0.000000 C12H7N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:20,19,18,14,21,15,16,12,17,10,13,11,7,6,5,9,8,3,4,1,2/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;;s1s2;s3s4;s5;s5s7;s11;s8s10;s10;s13;s6s12;s9s15;s14s17;s12;s19;s7s20;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6965301 0.1890579 0.1618287 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= 9870 NPrTT= 52465 LenC2= 8561 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1034.12543561135 -1034.29401489376 -0.168579282415 -1034.54161574388 -0.247600850116 -1031.37730420625 3.164311537633 -1034.21435654971 -2.837052343465 -1034.64120053402 -0.426843984309 -1034.65999306592 -0.018792531901 -1034.66336431201 -0.003371246085 -1034.66895569359 -0.005591381584 -1034.66910057719 -0.000144883600 -1034.66912942689 -0.000028849697 -1034.66913254853 -0.000003121639 -1034.66917940170 -0.000046853176 -1034.66917927206 0.000000129642 -1034.66917973338 -0.000000461318 -1034.66917980276 -0.000000069381 -1034.66917984991 -0.000000047151 -1034.66917987194 -0.000000022031 -1034.66917987244 -0.000000000503 -1034.66917987254 -0.000000000091 -1034.66917987255 -0.000000000017 -1034.66917987254 0.000000000015 -1034.66917987 22 1.030260879211e+03 -5.582853827005e+03 1.934822550928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236405. 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= 25200 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= 1.27D-14 1.15D-09 XBig12= 1.17D+03 2.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.27D-14 1.15D-09 XBig12= 9.35D+02 7.90D+00. 84 vectors produced by pass 2 Test12= 1.27D-14 1.15D-09 XBig12= 2.20D+00 1.06D-01. 84 vectors produced by pass 3 Test12= 1.27D-14 1.15D-09 XBig12= 3.80D-03 4.38D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.15D-09 XBig12= 1.05D-06 8.43D-05. 30 vectors produced by pass 5 Test12= 1.27D-14 1.15D-09 XBig12= 1.11D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.15D-09 XBig12= 4.14D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 450 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.633 -1.879 191.608 -5.130 -15.964 91.417 659.775 15.906 520.994 -45.951 -64.287 185.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087S 2018-03-25T18:49:00.000+02:00 -18.81501 -18.81455 -18.81387 -18.81386 -14.22773 -14.22540 -14.11812 -14.07053 -14.03694 -10.01805 -10.00720 -10.00637 -9.99918 -9.97031 -9.96875 -9.96818 -9.96493 -9.95977 -9.95971 -9.95639 -9.94467 -1.12625 -1.12385 -1.00766 -0.97086 -0.96884 -0.90384 -0.86481 -0.82199 -0.77697 -0.76501 -0.75719 -0.73084 -0.67565 -0.67068 -0.62969 -0.61012 -0.60143 -0.57995 -0.54782 -0.53295 -0.50946 -0.49878 -0.49022 -0.48397 -0.48289 -0.47517 -0.46955 -0.45729 -0.45267 -0.45001 -0.43565 -0.43386 -0.41470 -0.41110 -0.39140 -0.38341 -0.37669 -0.37391 -0.36083 -0.32194 -0.29186 -0.29169 -0.28322 -0.27979 -0.27841 -0.27247 -0.26779 -0.26056 -0.25191 -0.24940 -0.24662 -0.24083 -0.15571 -0.14761 -0.11196 -0.08604 -0.07696 -0.05064 -0.03241 0.02137 0.04623 0.05365 0.06807 0.07438 0.07930 0.09562 0.09981 0.10495 0.11262 0.11853 0.12633 0.13485 0.14150 0.14389 0.15064 0.16612 0.17281 0.19128 0.19304 0.20269 0.20651 0.21736 0.22288 0.23386 0.23817 0.24452 0.25043 0.26147 0.27309 0.27587 0.28148 0.28923 0.29784 0.30267 0.30678 0.31376 0.32101 0.32670 0.33010 0.34000 0.34438 0.34544 0.35330 0.35997 0.36339 0.36874 0.37480 0.37856 0.38610 0.39026 0.39380 0.42157 0.43758 0.44063 0.44436 0.45892 0.46405 0.48003 0.48973 0.50028 0.51686 0.52230 0.54165 0.54326 0.54852 0.56011 0.56321 0.57624 0.58239 0.58578 0.59744 0.60505 0.61369 0.61906 0.64400 0.65309 0.65686 0.66684 0.67590 0.67839 0.68953 0.71958 0.72462 0.74731 0.78127 0.79358 0.80432 0.80987 0.83623 0.84966 0.87064 0.88017 0.88602 0.89766 0.90639 0.92862 0.94022 0.94937 0.97051 0.98453 1.00083 1.04471 1.05785 1.07899 1.09831 1.10648 1.13311 1.15792 1.19447 1.20211 1.28316 1.32171 1.34031 1.35730 1.40335 1.41710 1.44221 1.51251 1.54030 1.61571 1.72524 1.74551 22.21468 22.31271 22.44386 22.51432 22.53858 22.54427 22.56288 22.60812 22.62367 22.66635 22.70407 22.72586 31.31088 31.33496 31.43106 31.47752 31.52727 41.43574 41.45719 41.53197 41.54770 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 O N N N N N C C C C C C C C C C C C H H H H H H H -0.176126 -0.185652 -0.198891 -0.193013 -0.259390 -0.000813 0.006827 0.029635 0.021912 0.378644 0.025784 0.237680 0.295583 -0.322735 -0.496656 -0.409250 0.434928 -0.382483 -0.277227 -0.161906 -0.320093 0.294524 0.330455 0.278279 0.297263 0.259551 0.238127 0.255044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.176126 -0.185652 -0.198891 -0.193013 -0.259390 -0.000813 0.006827 0.029635 0.021912 0.378644 0.025784 0.237680 0.295583 -0.028211 -0.166201 -0.130971 0.434928 -0.085220 -0.017676 0.076220 -0.065050 0.00000 -2.74779115e+00 -1.46132119e+00 -5.76231909e-01 3.25633203e+02 -1.87927059e+00 1.91608016e+02 -5.12977960e+00 -1.59636845e+01 9.14168352e+01 -7.0906 -3.3455 0.0004 0.0005 0.0009 3.6542 36.9172 50.4866 63.4492 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 36.9123 50.4789 63.4361 69.5211 92.4850 133.4377 148.5957 158.5421 189.7582 223.0882 249.5979 267.4145 304.0293 328.7879 373.8524 426.1939 436.7265 446.2808 482.2070 502.6238 519.9866 572.2887 576.7641 603.1803 627.5220 638.3514 644.9849 675.0862 710.1936 711.3104 736.3407 748.8876 757.9931 781.4696 799.3434 852.6352 857.2084 867.9937 895.7417 942.7009 953.0435 971.3241 985.0628 994.1276 1012.5825 1036.7763 1064.1526 1109.6824 1119.4464 1143.3435 1184.5114 1203.2709 1209.1387 1222.1996 1252.8855 1267.4347 1302.3923 1353.7500 1361.0221 1377.6009 1383.4815 1395.9073 1402.5174 1419.6930 1430.8185 1466.1593 1493.1425 1557.1263 1587.6765 1600.3562 1611.1357 3148.6305 3156.7788 3179.1714 3181.4623 3188.3585 3195.4088 3218.7841 8.5878 10.5479 7.4223 8.6978 8.5882 8.9407 6.1983 10.8204 7.5847 5.9783 9.7676 6.1863 8.6810 9.8108 5.6790 6.6221 4.4007 4.7880 5.6569 8.5126 4.8637 6.2499 3.6400 5.6999 6.2856 7.9353 8.0051 8.0882 8.2614 7.4667 4.9968 7.8896 12.3155 3.4402 1.2632 1.6165 1.5471 6.0524 5.6639 1.4065 1.4517 6.9253 1.3769 1.3920 4.2428 2.6252 1.9867 2.1254 3.3957 1.2970 1.8939 2.4889 4.6881 5.6673 1.4306 3.4477 2.0805 3.6582 5.0801 5.6896 5.8850 6.6085 8.4014 3.2004 4.8584 2.9450 4.3199 7.0436 9.2167 7.4630 7.3315 1.0885 1.0929 1.0893 1.0994 1.0924 1.0973 1.0978 0.0069 0.0158 0.0176 0.0248 0.0433 0.0938 0.0806 0.1602 0.1609 0.1753 0.3585 0.2606 0.4728 0.6249 0.4677 0.7087 0.4945 0.5618 0.7750 1.2671 0.7748 1.2060 0.7134 1.2218 1.4583 1.9052 1.9621 2.1718 2.4550 2.2259 1.5962 2.6070 4.1690 1.2378 0.4755 0.6924 0.6698 2.6867 2.6775 0.7364 0.7769 3.8496 0.7872 0.8105 2.5631 1.6626 1.3256 1.5420 2.5072 0.9989 1.5656 2.1232 4.0383 4.9878 1.3231 3.2631 2.0792 3.9500 5.5444 6.3618 6.6366 7.5870 9.7369 3.8005 5.8603 3.7299 5.6745 10.0621 13.6883 11.2615 11.2127 6.3582 6.4166 6.4866 6.5562 6.5427 6.6015 6.7012 0.4839 0.4095 0.9017 1.2321 4.4617 3.4248 5.6250 2.7591 1.1239 3.1447 1.8490 0.9667 1.2808 0.5462 1.6749 2.1647 0.3075 14.6266 5.0334 1.1320 5.1133 8.6832 1.8809 4.6079 4.7231 5.5740 5.5241 29.1615 6.0321 9.9760 2.0634 26.1431 16.5044 30.5315 17.4284 40.2051 40.6752 18.5654 33.0941 0.5694 22.7175 24.9121 0.8640 0.3667 23.1991 2.3872 47.6486 12.0339 1.0051 40.0679 22.0154 318.5831 196.1630 144.0481 37.9834 12.5575 4.2162 55.6172 119.8791 129.2869 27.9142 61.8882 47.1652 65.6106 46.4403 2.2953 219.8996 7.8093 26.1941 67.2060 167.3755 2.8454 7.5791 1.0306 20.7784 17.8747 3.0257 1.0903 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.04 0.00 0.25 -0.04 -0.04 0.12 -0.08 0.03 -0.22 -0.08 0.03 -0.24 -0.01 0.01 0.14 -0.06 0.03 0.15 0.10 -0.03 -0.03 0.00 -0.01 0.17 -0.06 0.02 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