Gaussian 09 GINC-KIMIK2033 CBGUSER 000250381 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.16409999999985 0 1 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15752.inp" -scrdir="/scratch/" chk=000250381.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 000250381 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 16 16 16 14 14 14 14 12 12 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 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 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 2 2 0 0 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 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 R31 R32 R33 1 1 2 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 9 20 7 7 6 8 29 6 14 15 10 11 12 13 12 21 13 22 23 24 16 17 18 19 18 25 19 26 27 28 30 31 32 1.3761 1.4482 1.2213 1.2213 1.3439 1.4387 1.0292 1.2705 1.4336 1.4731 1.4048 1.4128 1.3996 1.4132 1.3974 1.0896 1.386 1.0926 1.0861 1.0899 1.4098 1.4098 1.4062 1.4062 1.3907 1.0904 1.3907 1.0904 1.0964 1.0964 1.0936 1.0936 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 6 6 8 6 4 2 2 3 4 4 10 1 1 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 16 7 7 18 14 14 18 14 14 19 15 15 16 15 15 17 1 1 1 30 30 31 1 4 4 4 5 6 7 7 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 20 20 20 20 8 29 29 14 5 3 15 15 10 11 11 12 13 13 12 21 21 13 22 22 10 23 23 11 24 24 16 17 17 18 19 19 18 25 25 19 26 26 16 27 27 17 28 28 30 31 32 31 32 32 117.8689 118.812 122.7436 118.4443 118.895 114.9799 124.562 117.719 117.719 117.1248 122.1545 120.7207 125.8648 112.5775 121.5577 119.9222 120.943 119.1348 119.6022 120.3192 120.0786 118.922 121.5247 119.5533 119.2753 119.2727 121.452 119.3007 119.3102 120.9721 119.422 119.422 121.156 119.4261 120.077 120.4951 119.4262 120.0774 120.4947 119.5081 119.6076 120.8841 119.5081 119.6076 120.8841 110.4049 110.4046 101.6184 112.1312 110.9058 110.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 8 29 6 6 29 29 14 6 6 2 2 3 3 4 4 11 11 4 4 10 10 1 1 13 13 1 1 12 12 8 8 21 21 8 8 22 22 5 5 17 17 5 5 16 16 7 7 19 19 7 7 18 18 14 14 25 25 14 14 26 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 9 9 20 20 20 6 6 8 8 8 8 6 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 13 30 31 32 5 5 10 11 10 11 4 16 17 18 19 18 19 12 21 12 21 13 22 13 22 10 23 10 23 11 24 11 24 9 23 9 23 9 24 9 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 15 27 15 27 15 28 15 28 0.0026 -179.9978 62.2773 -62.2805 179.9984 179.9241 0.0334 -179.8121 0.2066 0.0833 -179.898 179.9805 93.7558 -93.5816 0.0096 179.9405 -179.9568 -0.0259 -179.9767 0.0226 0.0049 -179.9958 179.9798 -0.0216 -0.0008 179.9978 -179.9986 -0.0006 0.0018 179.9998 -179.9975 0.0012 0.0022 -179.9992 -0.0053 179.9967 179.9953 -0.0027 -0.0027 179.9987 179.9988 0.0002 171.8607 -7.6623 -0.6765 179.8005 -171.8596 7.6637 0.6769 -179.7998 179.8809 0.0411 -0.0488 -179.8886 -179.8805 -0.0402 0.0491 179.8895 0.357 -179.8052 179.878 -0.2842 -0.3578 179.8039 -179.879 0.2827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8034 LenP2D= 25910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.42D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00726 0.01048 0.01100 0.01471 0.01633 0.01742 0.01888 0.01957 0.01968 0.02004 0.02010 0.02049 0.02050 0.02060 0.02073 0.02090 0.02100 0.02103 0.02106 0.02107 0.02130 0.02148 0.02160 0.02681 0.06712 0.09561 0.09951 0.10612 0.13536 0.15327 0.15811 0.15980 0.15996 0.16000 0.16000 0.16002 0.16022 0.16068 0.16139 0.16580 0.16829 0.20943 0.21683 0.21886 0.22350 0.22847 0.23220 0.23933 0.24236 0.24908 0.24996 0.25008 0.25413 0.26840 0.29087 0.33327 0.33841 0.34065 0.34087 0.34122 0.34401 0.34523 0.34752 0.34801 0.34842 0.34991 0.35360 0.38603 0.39346 0.39929 0.40502 0.41293 0.41596 0.41882 0.43171 0.44207 0.44335 0.44415 0.44691 0.45507 0.45657 0.47189 0.48180 0.48846 0.51559 0.60129 0.68556 0.88086 0.94801 RFO step: Lambda=-9.35979529D-08. 1 2 3 0.00231200 0.00000217 0.00000000 0.00000139 0.00000007 0.00000007 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64495 2.77052 2.44712 2.44769 2.55635 2.67046 1.95322 2.50103 2.68374 2.78501 2.67586 2.68821 2.67840 2.68480 2.66544 2.07292 2.64792 2.06444 2.06628 2.06723 2.69190 2.70179 2.67300 2.67805 2.65203 2.06766 2.64775 2.06605 2.06510 2.06604 2.09239 2.09240 2.07759 2.05407 2.13609 2.04518 2.10192 1.99022 1.93673 2.15962 2.06184 2.06173 2.06885 2.12391 2.09043 2.17965 2.01191 2.09163 2.10400 2.09547 2.08372 2.08903 2.08671 2.10745 2.08641 2.11727 2.07950 2.10487 2.06649 2.11182 2.00899 2.18973 2.08447 2.08021 2.07984 2.12314 2.10746 2.06212 2.11361 2.09673 2.08141 2.10504 2.07262 2.08353 2.12704 2.08196 2.07612 2.12511 1.94157 1.94171 1.83398 1.91562 1.91473 1.91465 0.00084 -3.14053 1.06888 -1.07275 3.13967 -3.13901 0.00072 3.13120 -0.01085 -0.00847 3.13266 3.14139 -3.13450 0.00715 0.00336 -3.13855 -3.13832 0.00295 3.14151 -0.00052 0.00038 3.14153 3.14120 0.00015 -0.00087 3.14127 -3.14158 0.00002 -0.00022 3.14138 3.14110 0.00000 -0.00028 -3.14138 0.00017 -3.14143 -3.14099 0.00060 0.00082 -3.14128 -3.14132 -0.00023 3.14000 -0.00070 -0.00165 3.14084 -3.14060 0.00034 0.00106 -3.14120 3.14134 0.00002 0.00008 -3.14125 3.14126 -0.00039 -0.00066 3.14088 0.00108 -3.14078 -3.14144 -0.00012 0.00008 -3.14146 -3.14085 0.00080 0.00000 -0.00002 0.00004 0.00003 0.00005 0.00001 -0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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-0.00003 -0.00004 -0.00001 -0.00002 0.00005 0.00007 0.00002 0.00005 0.00006 0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00008 0.00012 -0.00014 -0.00010 -0.00012 -0.00013 0.00012 0.00011 0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00006 0.00009 0.00002 0.00005 -0.00002 -0.00007 -0.00001 -0.00005 0.00003 -0.00005 0.00005 0.00004 0.00012 0.00005 -0.00004 -0.00015 0.00007 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00014 -0.00007 0.00005 0.00002 0.00014 0.00005 -0.00008 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00003 -0.00003 0.00006 -0.00006 0.00001 0.00005 -0.00008 0.00013 -0.00005 0.00001 -0.00016 0.00015 0.00003 -0.00014 0.00011 -0.00007 0.00006 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00005 -0.00011 -0.00017 -0.00018 -0.00016 -0.00023 -0.00046 0.00254 0.00285 0.00278 0.00309 -0.00032 0.00028 -0.00017 0.00018 0.00020 0.00017 0.00019 0.00032 0.00044 0.00002 0.00014 -0.00016 -0.00030 0.00015 0.00001 0.00001 0.00005 0.00007 0.00011 0.00016 -0.00005 0.00011 -0.00010 -0.00013 -0.00017 -0.00025 -0.00028 -0.00022 0.00000 -0.00008 0.00014 -0.00013 -0.00018 0.00028 0.00023 0.00017 0.00036 -0.00029 -0.00010 -0.00007 -0.00004 -0.00009 -0.00006 0.00006 -0.00002 0.00008 0.00000 -0.00010 -0.00012 -0.00004 -0.00007 0.00011 0.00019 -0.00008 0.00000 0.00002 -0.00005 0.00005 0.00003 0.00011 0.00004 -0.00004 -0.00014 0.00013 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00016 -0.00006 0.00006 0.00000 0.00026 0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00004 -0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00014 -0.00007 0.00002 -0.00014 0.00012 0.00003 -0.00011 0.00009 -0.00008 0.00006 0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00008 -0.00022 -0.00021 -0.00020 -0.00017 -0.00040 0.00272 0.00300 0.00296 0.00324 -0.00016 0.00137 0.00116 0.00032 0.00034 0.00033 0.00035 0.00029 0.00040 0.00001 0.00012 -0.00011 -0.00022 0.00017 0.00006 0.00007 0.00009 0.00011 0.00013 0.00011 -0.00009 0.00007 -0.00013 -0.00016 -0.00017 -0.00027 -0.00028 -0.00022 -0.00001 -0.00010 0.00010 -0.00005 -0.00007 0.00014 0.00013 0.00005 0.00022 -0.00017 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00009 0.00013 -0.00009 -0.00005 2.64497 2.77047 2.44717 2.44772 2.55646 2.67050 1.95318 2.50088 2.68387 2.78500 2.67587 2.68819 2.67838 2.68477 2.66545 2.07293 2.64794 2.06444 2.06628 2.06723 2.69187 2.70182 2.67303 2.67802 2.65204 2.06764 2.64779 2.06604 2.06510 2.06602 2.09241 2.09242 2.07759 2.05391 2.13602 2.04524 2.10193 1.99048 1.93676 2.15959 2.06189 2.06170 2.06885 2.12392 2.09041 2.17960 2.01195 2.09164 2.10400 2.09551 2.08367 2.08904 2.08671 2.10743 2.08641 2.11727 2.07951 2.10486 2.06655 2.11177 2.00895 2.18972 2.08452 2.08014 2.07985 2.12320 2.10738 2.06226 2.11354 2.09675 2.08127 2.10517 2.07265 2.08342 2.12712 2.08188 2.07618 2.12512 1.94162 1.94171 1.83398 1.91559 1.91472 1.91465 0.00080 -3.14061 1.06866 -1.07295 3.13947 -3.13918 0.00032 3.13392 -0.00786 -0.00551 3.13590 3.14123 -3.13312 0.00832 0.00368 -3.13821 -3.13799 0.00330 -3.14138 -0.00012 0.00039 -3.14153 3.14108 -0.00008 -0.00069 3.14133 -3.14151 0.00011 -0.00010 3.14151 3.14121 -0.00009 -0.00020 -3.14151 0.00001 3.14158 -3.14126 0.00031 0.00060 -3.14129 -3.14143 -0.00013 3.13994 -0.00076 -0.00151 3.14097 -3.14055 0.00056 0.00089 -3.14119 3.14132 -0.00001 0.00004 -3.14129 3.14127 -0.00042 -0.00064 3.14086 0.00104 -3.14082 -3.14146 -0.00014 0.00016 -3.14133 -3.14094 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.008998 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.306981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 9 20 7 7 6 8 29 6 14 15 10 11 12 13 12 21 13 22 23 24 16 17 18 19 18 25 19 26 27 28 30 31 32 1.3996 1.4661 1.295 1.2953 1.3528 1.4131 1.0336 1.3235 1.4202 1.4738 1.416 1.4225 1.4173 1.4207 1.4105 1.0969 1.4012 1.0925 1.0934 1.0939 1.4245 1.4297 1.4145 1.4172 1.4034 1.0942 1.4011 1.0933 1.0928 1.0933 1.1072 1.1072 1.0994 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 6 6 8 6 4 2 2 3 4 4 10 1 1 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 16 7 7 18 14 14 18 14 14 19 15 15 16 15 15 17 1 1 1 30 30 31 1 4 4 4 5 6 7 7 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 20 20 20 20 8 29 29 14 5 3 15 15 10 11 11 12 13 13 12 21 21 13 22 22 10 23 23 11 24 24 16 17 17 18 19 19 18 25 25 19 26 26 16 27 27 17 28 28 30 31 32 31 32 32 117.6893 122.3887 117.1799 120.4313 114.0313 110.9667 123.737 118.1348 118.1282 118.5365 121.6909 119.7726 124.8849 115.2738 119.8414 120.5503 120.0616 119.3881 119.6927 119.5595 120.7478 119.5426 121.3109 119.1465 120.6004 118.4013 120.9983 115.1067 125.4622 119.4311 119.187 119.1659 121.6471 120.7483 118.1509 121.1008 120.1336 119.2562 120.6102 118.7524 119.3775 121.8701 119.2874 118.9529 121.7596 111.2438 111.2516 105.0796 109.7572 109.7057 109.7012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 9 9 9 8 29 6 6 29 29 14 6 6 2 2 3 3 4 4 11 11 4 4 10 10 1 1 13 13 1 1 12 12 8 8 21 21 8 8 22 22 5 5 17 17 5 5 16 16 7 7 19 19 7 7 18 18 14 14 25 25 14 14 26 1 1 1 1 1 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 9 9 20 20 20 6 6 8 8 8 8 6 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 13 30 31 32 5 5 10 11 10 11 4 16 17 18 19 18 19 12 21 12 21 13 22 13 22 10 23 10 23 11 24 11 24 9 23 9 23 9 24 9 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 15 27 15 27 15 28 15 0.0483 -179.9388 61.2425 -61.4639 179.8899 -179.8521 0.0412 179.4047 -0.6219 -0.4852 179.4882 179.9886 -179.5934 0.4098 0.1926 -179.8258 -179.8126 0.1689 -180.0046 -0.0296 0.0215 -180.0035 179.9773 0.0085 -0.0497 179.9815 -179.9992 0.0011 -0.0126 179.9877 179.972 0.0001 -0.0159 -179.9878 0.0096 180.0093 -179.9656 0.0341 0.0469 -179.9819 -179.9846 -0.0134 179.9085 -0.04 -0.0946 179.957 -179.9428 0.0194 0.0605 -179.9772 179.9858 0.0009 0.0047 -179.9802 179.9811 -0.0221 -0.0378 179.9589 0.0619 -179.9536 -179.9912 -0.0067 0.0043 -179.9923 -179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.899644 0.000000 12.899179 2.162325 0.000000 5.583374 8.396029 8.395616 0.000000 7.582002 6.335522 6.335553 2.205090 0.000000 6.346603 7.119366 7.118940 1.343889 1.270536 0.000000 12.330380 1.221322 1.221322 7.759436 5.674768 6.473084 0.000000 4.144685 9.442198 9.441835 1.438714 3.527555 2.395739 8.821956 0.000000 1.376114 11.761744 11.761373 4.212730 6.246554 5.030784 11.175263 2.775023 0.000000 3.711019 10.740916 10.741379 2.426150 4.630932 3.651017 10.123717 1.404770 2.409020 0.000000 3.606910 9.360952 9.359641 2.495894 4.107292 2.838354 8.763030 1.412811 2.415392 2.448912 0.000000 2.471719 11.841061 11.841434 3.716653 5.904963 4.819317 11.236560 2.425807 1.399605 1.397407 2.823570 0.000000 2.320408 10.591404 10.590206 3.750929 5.490809 4.223176 10.014098 2.419040 1.413248 2.815112 1.386038 2.454903 0.000000 8.594781 4.936942 4.936941 3.538691 1.433635 2.330209 4.249023 4.725864 7.315414 5.945105 5.004043 7.148108 6.372983 0.000000 10.992720 2.309838 2.309837 6.291738 4.202631 5.016556 1.473105 7.382108 9.800334 8.667125 7.399628 9.803445 8.689034 2.775918 0.000000 9.254128 4.125170 4.724709 4.398976 2.453821 3.228335 3.760297 5.516041 8.011423 6.733161 5.702407 7.898557 7.026777 1.409832 2.416097 0.000000 9.253205 4.724708 4.125169 4.398034 2.453940 3.227176 3.760296 5.515227 8.010640 6.733927 5.699776 7.899082 7.024522 1.409830 2.416095 2.453770 0.000000 10.450202 2.735715 3.575045 5.737049 3.720015 4.507316 2.486448 6.822897 9.247631 8.079126 6.886707 9.217138 8.178199 2.418270 1.406155 1.390657 2.818626 0.000000 10.449390 3.575045 2.735714 5.736330 3.720094 4.506489 2.486447 6.822243 9.246957 8.079765 6.884536 9.217590 8.176270 2.418270 1.406153 2.818628 1.390657 2.449591 0.000000 1.448247 14.168200 14.168348 6.474150 8.593708 7.409885 13.592377 5.070482 2.419570 4.271877 4.829516 2.876800 3.663461 9.715322 12.219902 10.399164 10.399234 11.649084 11.649150 0.000000 4.610554 10.996563 10.997650 2.643700 4.728794 3.982970 10.376094 2.175903 3.394558 1.089569 3.440499 2.149997 3.904677 6.131666 8.904048 6.933173 6.935113 8.303892 8.305509 4.934407 0.000000 4.472422 8.454102 8.451890 2.743853 3.757342 2.533708 7.863980 2.179036 3.410804 3.437857 1.092566 3.916109 2.152380 4.378177 6.553801 5.016645 5.012182 6.091545 6.087882 5.785490 4.343799 0.000000 2.780163 12.830692 12.831535 4.576936 6.782003 5.768696 12.226200 3.407711 2.174398 2.151609 3.909624 1.086065 3.444621 8.082052 10.780026 8.836117 8.837419 10.177814 10.178945 2.600644 2.463575 5.002150 0.000000 2.495116 10.768353 10.766556 4.654677 6.173016 4.908508 10.217772 3.419701 2.166006 3.904614 2.164617 3.430654 1.089934 6.880226 8.973303 7.461195 7.458008 8.504837 8.502052 3.942761 4.994119 2.502378 4.331822 0.000000 8.976459 4.799074 5.692451 4.270379 2.679491 3.280920 4.643310 5.319809 7.745945 6.456582 5.557714 7.596077 6.835255 2.172004 3.410550 1.090441 3.438786 2.159180 3.908981 10.074155 6.635733 4.972188 8.497968 7.304848 0.000000 8.974778 5.692445 4.799066 4.268671 2.679689 3.278909 4.643303 5.318322 7.744515 6.457998 5.552944 7.597046 6.831159 2.172005 3.410544 3.438786 1.090439 3.908978 2.159174 10.074284 6.639320 4.964229 8.500364 7.299094 4.334633 0.000000 11.092538 2.423541 3.903320 6.535161 4.615436 5.349811 2.691771 7.575050 9.922406 8.811476 7.600317 9.919135 8.847094 3.421382 2.168579 2.168246 3.914783 1.096397 3.436311 12.294376 9.039236 6.800370 10.872478 9.131215 2.506807 5.005195 0.000000 11.091191 3.903319 2.423540 6.534045 4.615545 5.348582 2.691770 7.574010 9.921301 8.812513 7.596844 9.919880 8.843946 3.421381 2.168577 3.914784 2.168246 3.436311 1.096396 12.294491 9.041862 6.794575 10.874350 9.126635 5.005198 2.506798 4.329763 0.000000 6.136407 8.761613 8.761584 1.029152 2.453818 2.088383 8.127056 2.130619 4.764756 2.592486 3.406027 3.986630 4.548273 3.886388 6.655689 4.740434 4.740400 6.090525 6.090499 6.850277 2.363350 3.762812 4.663931 5.524146 4.574770 4.574717 6.878985 6.878943 0.000000 2.097080 14.261889 14.399231 6.480058 8.625794 7.488042 13.748737 5.134897 2.735889 4.210079 5.065928 2.870128 4.031005 9.798451 12.356466 10.390996 10.603622 11.679036 11.868292 1.093591 4.746131 6.059983 2.409449 4.434051 9.963071 10.351259 12.267597 12.584555 6.764982 0.000000 2.097077 14.401182 14.264737 6.479948 8.626692 7.488873 13.751063 5.134916 2.735908 4.210114 5.065948 2.870137 4.031038 9.799904 12.358557 10.604709 10.393190 11.869749 11.681486 1.093592 4.746188 6.060004 2.409437 4.434090 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85938 0.94416 0.89161 0.96568 1.17384 1.31068 0.12590 0.37465 0.47609 1.13259 0.85894 0.98101 0.90644 1.25461 1.07757 1.01976 0.37694 0.36059 0.22617 1.13259 0.85894 0.98101 0.90644 1.25473 1.07697 1.02025 0.37701 0.36023 0.22646 1.15918 0.83099 0.83405 0.73956 0.93039 0.97658 1.18406 0.10788 0.20187 0.44543 1.15966 0.83041 0.87644 0.82549 0.88652 1.10847 0.92982 -0.02361 0.31070 0.30814 1.15999 0.83000 0.91509 0.81180 0.86064 1.14384 0.83082 -0.05750 0.21755 0.24965 1.15949 0.83052 0.90114 0.55731 1.02851 0.99023 0.96678 0.20235 0.28347 0.04497 1.17435 0.81413 0.76468 0.29347 0.83211 0.91885 0.83692 -0.08008 -0.22278 0.20205 1.17442 0.81403 0.77875 0.28597 0.82166 0.91456 0.81778 -0.07713 -0.05807 0.19882 1.17430 0.81410 0.74574 0.55350 0.91428 0.93515 0.79401 0.08074 0.15347 0.25724 1.17432 0.81412 0.75125 0.53038 0.95977 0.90566 0.77463 0.11509 0.07732 0.23447 1.17427 0.81416 0.74653 0.50652 0.94019 0.90911 0.80967 0.09403 0.06404 0.27837 1.17433 0.81407 0.75079 0.54797 0.91095 0.94881 0.77617 0.00982 0.16598 0.23945 1.17441 0.81391 0.77280 0.36646 0.85350 0.76896 0.94861 -0.02035 0.17729 -0.19081 1.17434 0.81402 0.76710 0.34965 0.79040 0.84906 0.95546 -0.00673 0.19584 -0.23288 1.17434 0.81407 0.75222 0.54646 0.90593 0.79606 0.93227 0.09437 0.21300 0.12656 1.17434 0.81407 0.75222 0.54640 0.90597 0.79596 0.93235 0.09457 0.21272 0.12668 1.17437 0.81406 0.75670 0.53938 0.91301 0.76528 0.94448 0.10810 0.20307 0.12038 1.17437 0.81406 0.75670 0.53939 0.91299 0.76538 0.94441 0.10803 0.20326 0.12026 1.17432 0.81428 0.75144 0.68188 0.74308 0.93652 0.97331 0.09259 0.19165 0.18133 0.51742 0.25560 0.51118 0.21143 0.51803 0.23311 0.51217 0.22600 0.51305 0.23316 0.51306 0.23316 0.50632 0.21064 0.50632 0.21064 0.48729 0.21524 0.51687 0.25944 0.51687 0.25944 0.51351 0.23885 -9.2959 3.0566 0.0007 9.7855 -129.9376 -112.4659 -113.4585 -0.6034 0.0476 -0.0203 -11.3169 6.1548 5.1622 -0.6034 0.0476 -0.0203 -630.2724 -1.5619 0.0464 -17.6654 102.0048 -0.1497 23.4562 2.6075 -0.0042 -0.0325 -14235.9291 -673.5541 -412.9276 375.3587 2.8172 -72.7690 0.1176 -0.3476 -0.0854 -2484.0997 -2493.6393 -211.7142 0.0399 -0.3569 21.3174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.507542 0.000000 12.613784 2.284229 0.000000 5.638258 8.528700 8.301622 0.000000 7.711074 6.392514 6.436533 2.205188 0.000000 6.465403 7.288854 6.958195 1.352762 1.323486 0.000000 12.459067 1.294958 1.295259 7.730773 5.701552 6.429926 0.000000 4.225112 9.708508 9.248594 1.413147 3.546026 2.423827 8.815254 0.000000 1.399649 12.254375 11.485095 4.241836 6.336923 5.115202 11.248222 2.829123 0.000000 3.758887 10.952807 10.611529 2.431852 4.627786 3.689727 10.119604 1.416004 2.443320 0.000000 3.683909 9.828571 9.038205 2.476432 4.195390 2.885910 8.802555 1.422537 2.451264 2.455430 0.000000 2.497413 12.162834 11.654956 3.730653 5.933609 4.875865 11.262378 2.454575 1.417350 1.410489 2.839393 0.000000 2.382328 11.150272 10.232780 3.745494 5.589820 4.285506 10.084639 2.441674 1.420736 2.819784 1.401220 2.455888 0.000000 8.726098 5.029180 5.026780 3.499633 1.420174 2.302037 4.285907 4.720917 7.397749 5.926354 5.073938 7.165892 6.466048 0.000000 11.131451 2.376714 2.376884 6.267699 4.228251 4.980861 1.473766 7.383358 9.884592 8.667829 7.453944 9.836058 8.773690 2.812142 0.000000 10.045207 4.178361 4.801298 4.605387 2.400592 3.579829 3.771162 5.933771 8.690829 7.021632 6.432836 8.334076 7.832363 1.424493 2.424884 0.000000 8.704860 4.807932 4.177333 4.139554 2.533183 2.788987 3.775150 5.084728 7.475449 6.435706 5.034151 7.514175 6.342753 1.429726 2.431917 2.464712 0.000000 11.175430 2.775755 3.653381 5.897642 3.707201 4.757584 2.491178 7.168634 9.854370 8.328391 7.508635 9.603177 8.889936 2.458224 1.414493 1.403393 2.844805 0.000000 9.980464 3.655481 2.776686 5.535468 3.788666 4.187334 2.493196 6.476613 8.793878 7.835042 6.343059 8.894811 7.601910 2.453282 1.417164 2.833228 1.401129 2.472384 0.000000 1.466094 14.701780 13.925467 6.516899 8.683746 7.513105 13.700839 5.137739 2.452651 4.304176 4.901889 2.894708 3.727483 9.810361 12.334252 11.067013 9.927843 12.268421 11.244813 0.000000 4.659392 11.071698 10.954035 2.656688 4.679464 4.008589 10.343884 2.182778 3.435274 1.096943 3.451005 2.170549 3.916727 6.068538 8.872720 6.994838 6.796192 8.361363 8.191347 4.961598 0.000000 4.554868 9.000009 8.065856 2.715587 3.877138 2.573050 7.916727 2.179540 3.445515 3.442346 1.092457 3.931804 2.173045 4.482648 6.625814 5.894770 4.194632 6.837495 5.430722 5.865571 4.350047 0.000000 2.794286 13.105838 12.682088 4.595725 6.792647 5.824321 12.245640 3.437804 2.194364 2.165033 3.932700 1.093427 3.455960 8.084259 10.804132 9.184852 8.522412 10.493039 9.912805 2.598371 2.481333 5.025052 0.000000 2.556697 11.443210 10.321463 4.647528 6.293718 4.970284 10.310036 3.442213 2.166485 3.913428 2.176916 3.436065 1.093931 7.002385 9.081945 8.408849 6.664673 9.356939 7.817938 4.020044 5.010341 2.523138 4.348595 0.000000 10.246791 4.857035 5.783161 4.640821 2.563510 3.877883 4.667412 6.040095 8.860974 6.959681 6.758434 8.332498 8.153288 2.167270 3.428752 1.094157 3.445372 2.180146 3.926967 11.156026 6.762282 6.378665 9.090730 8.840198 0.000000 7.811989 5.782191 4.843920 3.810672 2.795351 2.506435 4.662629 4.494268 6.646315 5.898050 4.196515 6.842289 5.431724 2.183414 3.430387 3.451492 1.093309 3.938003 2.172216 9.092527 6.414721 3.259429 7.892293 5.661664 4.339459 0.000000 12.182099 2.431078 3.976451 6.792196 4.587118 5.729165 2.690141 8.111078 10.843391 9.207910 8.533246 10.519889 9.923278 3.459679 2.170621 2.187061 3.937171 1.092804 3.452307 13.236950 9.152854 7.898746 11.370381 10.421110 2.545586 5.030456 0.000000 10.209602 3.971274 2.424300 6.241529 4.707394 4.893022 2.685035 7.023877 9.112884 8.421835 6.678900 9.372077 7.832349 3.457094 2.168814 3.925944 2.184280 3.449291 1.093303 11.541118 8.886251 5.675638 10.425189 7.897611 5.019897 2.533328 4.333172 0.000000 6.225252 8.688775 8.725820 1.033600 2.320146 2.043444 8.021534 2.131888 4.832092 2.636842 3.408893 4.042821 4.571187 3.737264 6.548047 4.583241 4.664045 5.958019 6.015948 6.927145 2.414501 3.744220 4.725996 5.543067 4.373400 4.539765 6.738555 6.834416 0.000000 2.133498 14.805337 14.124079 6.512273 8.691286 7.580152 13.843200 5.191793 2.776518 4.229732 5.134451 2.881247 4.096784 9.870234 12.454287 11.079491 10.078130 12.315835 11.416983 1.107248 4.755162 6.136404 2.392996 4.517699 11.105551 9.293469 13.255785 11.768445 6.827515 0.000000 2.133596 14.798227 14.118051 6.515156 8.691656 7.580122 13.837049 5.194506 2.778199 4.232508 5.136926 2.883757 4.098527 9.868557 12.449379 11.076795 10.075792 12.311505 11.412982 1.107249 4.757829 6.138862 2.395411 4.518905 11.103492 9.292111 13.250867 11.764086 6.832511 1.811314 0.000000 2.048615 15.546361 14.659590 7.512364 9.649693 8.441255 14.505783 6.113443 3.326596 5.368858 5.717992 3.965805 4.430547 10.723598 13.171302 12.014510 10.747574 13.179364 12.028655 1.099416 6.057220 6.603369 3.692296 4.481385 12.151662 9.860554 14.169853 12.252224 7.974705 1.804341 1.804293 0.000000 1.4055746 0.0885380 0.0833375 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8004 LenP2D= 25877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -945.511405057710 -945.642601061309 -0.131196003599 -945.820983769428 -0.178382708119 -943.858035868350 1.962947901079 -945.762355710984 -1.904319842635 -945.895489193806 -0.133133482821 -945.898806199155 -0.003317005349 -945.901204332087 -0.002398132931 -945.901938559176 -0.000734227090 -945.901975743272 -0.000037184096 -945.901978278490 -0.000002535217 -945.901987768443 -0.000009489954 -945.901988031262 -0.000000262818 -945.901987959932 0.000000071330 -945.901988125971 -0.000000166039 -945.901988196262 -0.000000070291 -945.901988198778 -0.000000002516 -945.901988199235 -0.000000000457 -945.901988199292 -0.000000000058 -945.901988199317 -0.000000000025 -945.901988199 20 9.426140134212e+02 -4.881480285126e+03 1.656306573678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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. -3.65729642e+00 1.20256321e+00 2.64143104e-04 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006573569 -0.008893112 -0.000004850 0.040574456 -0.014646853 -0.087175422 0.040544937 -0.015060507 0.087119364 -0.020889068 -0.010220917 -0.000054298 0.030981201 0.023833381 0.000000610 -0.016623234 -0.024977959 0.000001128 -0.066141823 0.024495685 0.000046572 0.014533804 0.014496835 0.000050648 0.004942451 -0.012129450 0.000013036 0.003920231 0.002425507 0.000016170 0.014120838 -0.002845075 0.000023287 -0.006533635 0.002663478 -0.000009419 -0.000908807 0.002036295 -0.000009439 -0.018879704 0.006593142 0.000016654 -0.009434721 0.003763723 0.000010039 -0.004600313 0.002207785 -0.002843959 -0.004613690 0.002180026 0.002855941 0.011489865 -0.005162180 -0.009518922 0.011489889 -0.005205602 0.009494764 -0.001949711 -0.014525467 0.000006305 0.001505860 0.004773152 -0.000001889 0.001113035 0.002073025 -0.000000250 -0.004482999 0.002532986 -0.000009894 -0.001333829 -0.001824323 0.000000027 -0.001675964 0.001240697 -0.001411381 -0.001676563 0.001233019 0.001420394 -0.000022876 -0.000327836 0.002218758 -0.000020239 -0.000317618 -0.002220258 0.006233051 0.002133439 -0.000000455 -0.004002004 0.006459111 -0.005300639 -0.004018499 0.006465495 0.005280740 -0.007068370 0.004530117 -0.000013363 0.087175422 0.017535253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.931598750746 -945.932325881087 -0.000727130341 -945.932330013433 -0.000004132346 -945.932330088342 -0.000000074909 -945.932339439027 -0.000009350685 -945.932317891533 0.000021547494 -945.932338741924 -0.000020850390 -945.932340370837 -0.000001628914 -945.932340422350 -0.000000051512 -945.932340424718 -0.000000002368 -945.932340425376 -0.000000000658 -945.932340425505 -0.000000000130 -945.932340425599 -0.000000000094 -945.932340426 13 9.416332318854e+02 -4.857169742278e+03 1.644791690648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811793 -18.786634 -18.786595 -14.197824 -14.098009 -14.092445 -14.043798 -9.985151 -9.975100 -9.967773 -9.966999 -9.963518 -9.937658 -9.933596 -9.933056 -9.932319 -9.929625 -9.927551 -9.927305 -9.926744 -1.094483 -1.012236 -0.987649 -0.938922 -0.880591 -0.812746 -0.795335 -0.746646 -0.712167 -0.703233 -0.703063 -0.676156 -0.640868 -0.612548 -0.586147 -0.577638 -0.556365 -0.539429 -0.520005 -0.502324 -0.487571 -0.476661 -0.455725 -0.447785 -0.443867 -0.430436 -0.425204 -0.424351 -0.416783 -0.412980 -0.404956 -0.398877 -0.390996 -0.380752 -0.379327 -0.368706 -0.349369 -0.347919 -0.337008 -0.324993 -0.316832 -0.299522 -0.278959 -0.258039 -0.252694 -0.249334 -0.245084 -0.236451 -0.226034 -0.220706 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2.838774 2.676118 2.768712 2.849834 2.786328 2.960475 2.725119 2.799170 3.007259 2.498233 3.047324 2.810276 2.837828 2.715360 2.757843 2.756941 2.635095 2.616266 2.656544 3.122889 2.706697 3.189447 2.870768 3.928008 3.136027 2.961995 3.809056 4.162577 4.811397 5.359340 5.375407 57.411308 57.411867 57.390827 57.409443 57.412278 57.407237 57.406389 57.391867 57.392298 57.397766 57.398514 57.382217 57.382569 80.084313 80.088719 80.054355 80.049583 105.852111 105.841426 105.838775 9.416332318854D+02 PT4411S 2018-02-10T14:50:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.254277 -0.194630 -0.194630 -0.409996 -0.212029 0.038120 0.035228 0.466301 0.329219 -0.422523 -0.337010 -0.336881 -0.338337 0.335209 0.343730 -0.355298 -0.355276 -0.338850 -0.338861 -0.540398 0.226976 0.277391 0.248861 0.261829 0.253788 0.253786 0.283040 0.283034 0.297468 0.223690 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81179 -18.78663 -18.78660 -14.19782 -14.09801 -14.09244 -14.04380 -9.98515 -9.97510 -9.96777 -9.96700 -9.96352 -9.93766 -9.93360 -9.93306 -9.93232 -9.92963 -9.92755 -9.92731 -9.92674 -1.09448 -1.01224 -0.98765 -0.93892 -0.88059 -0.81275 -0.79533 -0.74665 -0.71217 -0.70323 -0.70306 -0.67616 -0.64087 -0.61255 -0.58615 -0.57764 -0.55636 -0.53943 -0.52001 -0.50232 -0.48757 -0.47666 -0.45572 -0.44778 -0.44387 -0.43044 -0.42520 -0.42435 -0.41678 -0.41298 -0.40496 -0.39888 -0.39100 -0.38075 -0.37933 -0.36871 -0.34937 -0.34792 -0.33701 -0.32499 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0.99004 0.93084 1.09348 1.11810 1.07514 0.30769 0.34921 0.36524 1.13276 0.85884 0.99007 0.93063 1.36548 0.92503 0.99617 0.45463 0.24493 0.32270 1.15920 0.83095 0.83677 0.74806 0.94180 1.03801 1.10491 0.08976 0.27611 0.36380 1.15988 0.83009 0.89472 0.83573 0.87893 1.03762 0.95220 0.02181 0.26925 0.28895 1.16004 0.82995 0.91122 0.87453 0.84339 1.03807 0.92541 -0.02664 0.21459 0.24057 1.15966 0.83047 0.89365 0.64833 0.99686 0.95295 0.95940 0.15965 0.13707 0.24205 1.17433 0.81416 0.76475 0.28571 0.83571 0.89699 0.85990 -0.08800 -0.10301 0.07528 1.17446 0.81406 0.77697 0.31152 0.81077 0.88071 0.83854 -0.07695 0.02095 0.12664 1.17434 0.81411 0.74603 0.56563 0.90627 0.88909 0.83027 0.08394 0.18115 0.22582 1.17434 0.81413 0.75137 0.54021 0.95157 0.86383 0.81094 0.11779 0.12881 0.19057 1.17432 0.81417 0.74731 0.52152 0.93405 0.87277 0.83008 0.08883 0.12259 0.21180 1.17436 0.81409 0.75077 0.55444 0.90282 0.89585 0.82468 0.00427 0.18272 0.21699 1.17444 0.81403 0.77475 0.36483 0.86496 0.88066 0.82011 -0.02900 0.02911 0.13595 1.17439 0.81403 0.76865 0.35860 0.79547 0.90732 0.87288 -0.09136 -0.07728 0.09929 1.17438 0.81407 0.75403 0.56092 0.91030 0.89098 0.81191 0.01822 0.17682 0.21084 1.17435 0.81410 0.75127 0.54922 0.94364 0.86989 0.80784 0.07481 0.10054 0.17886 1.17439 0.81407 0.75602 0.55370 0.95666 0.86500 0.79281 0.13599 0.11691 0.17592 1.17439 0.81404 0.75491 0.56502 0.91215 0.89608 0.80459 0.05552 0.16759 0.19751 1.17435 0.81432 0.74855 0.68950 0.75218 0.93019 0.95309 0.10141 0.18661 0.18677 0.51370 0.25988 0.51137 0.22008 0.51477 0.23861 0.51036 0.23203 0.51105 0.23214 0.51098 0.22264 0.50686 0.20684 0.50670 0.20948 0.48397 0.20543 0.51139 0.26503 0.51138 0.26496 0.51243 0.23671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.257711 -0.221339 -0.221235 -0.389346 -0.169172 -0.011126 0.019914 0.484176 0.322334 -0.416661 -0.343564 -0.317443 -0.320986 0.170158 0.378008 -0.322470 -0.264513 -0.341465 -0.341804 -0.536971 0.226421 0.268547 0.246628 0.257608 0.256818 0.266386 0.286300 0.283821 0.310593 0.223578 0.223656 0.250860 0.00000 -4.32346168e+00 1.06266772e+00 -6.52998595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9891 2.7010 -1.6598 11.4373 -131.5416 -112.0223 -116.4483 1.1319 -1.2225 -4.7232 -11.5375 7.9818 3.5558 1.1319 -1.2225 -4.7232 -721.3024 5.6078 -7.9360 -3.2369 100.4229 -61.3726 11.4167 3.0164 -12.4173 14.0617 -14636.1617 -737.9166 -410.4974 182.9615 -83.8930 -57.5391 175.5563 131.0186 203.8349 -2569.2672 -2481.3262 -174.7033 101.2493 17.5616 -14.9161 0 -945.9323404 6.676E-9 2.088E-5 -8.5778752,5.934255,2.6436202,0.8415074,-0.9089137,-3.5115962 C01 [X(C13H12N4O3)] -4.3234617 1.0626677 -0.6529986 @ -0.000024284 -0.000010073 0.000009183 0.000035328 0.000018719 -0.000012781 0.000003551 -0.000021291 0.000014334 -0.000028825 0.000054437 -0.000031165 -0.000061250 -0.000030497 0.000010612 0.000063809 0.000008127 -0.000027685 -0.000046505 0.000026087 -0.000009617 -0.000001086 -0.000029501 -0.000014883 0.000017583 0.000012858 -0.000008038 0.000008930 -0.000005309 -0.000012150 0.000002443 0.000027306 0.000033237 -0.000012514 -0.000014219 0.000006953 -0.000024599 -0.000006553 -0.000009373 0.000012969 -0.000043312 -0.000005266 -0.000008879 -0.000028697 0.000015961 -0.000015798 0.000028981 -0.000006738 0.000038546 -0.000028513 0.000041238 -0.000019285 0.000033851 -0.000023571 0.000028112 -0.000002365 -0.000000027 0.000031084 -0.000006355 -0.000003436 -0.000008730 -0.000007736 -0.000011629 -0.000001407 -0.000003707 -0.000005664 -0.000003443 0.000001992 0.000003382 0.000009519 -0.000000282 0.000003207 0.000007143 -0.000002393 0.000005989 -0.000010263 0.000021109 -0.000013119 0.000015592 -0.000013566 0.000008765 -0.000003992 0.000008167 -0.000001643 -0.000003727 0.000010377 0.000045714 -0.000002758 0.000001434 -0.000001939 -0.000000660 0.000003611 0.000000234 0.000003397 -0.000002687 -0.000000084 260.16409999999985 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250381 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.16409999999985 0 1 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16663.inp" -scrdir="/scratch/" chk=000250381-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 000250381 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 16 16 16 14 14 14 14 12 12 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 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 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 2 2 0 0 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 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| 0.000110 0.000034 0.035439 0.011624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.275580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.8125180858 224 528 224 71 71 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.507541 0.000000 12.613784 2.284229 0.000000 5.638258 8.528699 8.301622 0.000000 7.711074 6.392514 6.436533 2.205188 0.000000 6.465403 7.288854 6.958195 1.352762 1.323487 0.000000 12.459066 1.294958 1.295260 7.730773 5.701552 6.429926 0.000000 4.225112 9.708507 9.248593 1.413147 3.546026 2.423827 8.815254 0.000000 1.399648 12.254375 11.485095 4.241837 6.336924 5.115203 11.248222 2.829123 0.000000 3.758887 10.952806 10.611529 2.431852 4.627786 3.689727 10.119604 1.416005 2.443321 0.000000 3.683909 9.828570 9.038206 2.476431 4.195391 2.885910 8.802556 1.422537 2.451264 2.455430 0.000000 2.497413 12.162834 11.654957 3.730653 5.933609 4.875866 11.262378 2.454576 1.417350 1.410490 2.839393 0.000000 2.382328 11.150271 10.232780 3.745494 5.589820 4.285506 10.084639 2.441674 1.420736 2.819784 1.401220 2.455888 0.000000 8.726098 5.029180 5.026780 3.499633 1.420174 2.302037 4.285906 4.720916 7.397749 5.926353 5.073938 7.165893 6.466048 0.000000 11.131451 2.376713 2.376884 6.267699 4.228252 4.980861 1.473766 7.383358 9.884593 8.667829 7.453945 9.836059 8.773690 2.812142 0.000000 10.045206 4.178361 4.801298 4.605387 2.400591 3.579828 3.771162 5.933771 8.690828 7.021631 6.432836 8.334077 7.832363 1.424493 2.424884 0.000000 8.704860 4.807931 4.177333 4.139554 2.533184 2.788987 3.775150 5.084728 7.475449 6.435706 5.034151 7.514175 6.342752 1.429726 2.431918 2.464712 0.000000 11.175430 2.775754 3.653381 5.897643 3.707201 4.757584 2.491178 7.168634 9.854370 8.328391 7.508636 9.603178 8.889936 2.458225 1.414493 1.403394 2.844806 0.000000 9.980463 3.655481 2.776687 5.535468 3.788666 4.187334 2.493197 6.476612 8.793878 7.835042 6.343059 8.894811 7.601909 2.453282 1.417164 2.833228 1.401128 2.472384 0.000000 1.466094 14.701779 13.925467 6.516899 8.683746 7.513105 13.700839 5.137740 2.452651 4.304176 4.901888 2.894707 3.727483 9.810361 12.334252 11.067012 9.927843 12.268421 11.244812 0.000000 4.659392 11.071698 10.954035 2.656688 4.679464 4.008589 10.343884 2.182779 3.435274 1.096943 3.451004 2.170550 3.916727 6.068538 8.872720 6.994838 6.796192 8.361363 8.191347 4.961597 0.000000 4.554867 9.000009 8.065856 2.715586 3.877138 2.573050 7.916727 2.179539 3.445516 3.442346 1.092457 3.931804 2.173045 4.482648 6.625814 5.894770 4.194632 6.837495 5.430722 5.865571 4.350047 0.000000 2.794286 13.105837 12.682088 4.595725 6.792647 5.824322 12.245640 3.437804 2.194364 2.165034 3.932700 1.093427 3.455960 8.084259 10.804133 9.184852 8.522412 10.493039 9.912805 2.598370 2.481333 5.025052 0.000000 2.556696 11.443210 10.321463 4.647528 6.293719 4.970284 10.310036 3.442212 2.166485 3.913429 2.176916 3.436064 1.093931 7.002385 9.081945 8.408849 6.664673 9.356940 7.817939 4.020043 5.010341 2.523138 4.348594 0.000000 10.246790 4.857035 5.783161 4.640821 2.563510 3.877883 4.667412 6.040095 8.860974 6.959681 6.758434 8.332499 8.153287 2.167270 3.428752 1.094157 3.445373 2.180146 3.926967 11.156026 6.762282 6.378665 9.090730 8.840199 0.000000 7.811989 5.782191 4.843920 3.810671 2.795351 2.506435 4.662629 4.494267 6.646315 5.898050 4.196515 6.842289 5.431724 2.183413 3.430387 3.451491 1.093309 3.938003 2.172216 9.092527 6.414721 3.259429 7.892293 5.661664 4.339459 0.000000 12.182098 2.431078 3.976451 6.792196 4.587117 5.729165 2.690141 8.111077 10.843391 9.207909 8.533245 10.519889 9.923278 3.459679 2.170621 2.187061 3.937171 1.092803 3.452307 13.236950 9.152854 7.898746 11.370381 10.421110 2.545585 5.030455 0.000000 10.209601 3.971273 2.424300 6.241529 4.707395 4.893022 2.685035 7.023876 9.112884 8.421835 6.678900 9.372077 7.832348 3.457094 2.168814 3.925943 2.184280 3.449291 1.093303 11.541118 8.886251 5.675638 10.425189 7.897612 5.019897 2.533328 4.333172 0.000000 6.225251 8.688775 8.725820 1.033601 2.320146 2.043444 8.021534 2.131888 4.832092 2.636841 3.408892 4.042821 4.571186 3.737264 6.548047 4.583240 4.664045 5.958019 6.015947 6.927145 2.414501 3.744220 4.725996 5.543066 4.373400 4.539765 6.738555 6.834416 0.000000 2.133498 14.805336 14.124080 6.512273 8.691286 7.580152 13.843201 5.191794 2.776518 4.229733 5.134451 2.881246 4.096785 9.870234 12.454287 11.079491 10.078130 12.315835 11.416983 1.107248 4.755162 6.136404 2.392996 4.517699 11.105551 9.293469 13.255785 11.768445 6.827515 0.000000 2.133596 14.798227 14.118051 6.515157 8.691656 7.580123 13.837050 5.194507 2.778199 4.232509 5.136926 2.883757 4.098527 9.868557 12.449380 11.076795 10.075792 12.311505 11.412982 1.107248 4.757829 6.138862 2.395411 4.518905 11.103493 9.292111 13.250867 11.764086 6.832511 1.811314 0.000000 2.048615 15.546360 14.659590 7.512363 9.649693 8.441255 14.505783 6.113443 3.326596 5.368859 5.717991 3.965805 4.430547 10.723598 13.171302 12.014509 10.747574 13.179364 12.028655 1.099416 6.057220 6.603369 3.692295 4.481385 12.151662 9.860554 14.169852 12.252223 7.974705 1.804342 1.804292 0.000000 C13H12N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.16409999999985 AuxInfo=1/0/N:20,16,17,10,11,18,19,12,13,14,8,15,9,5,4,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:32OO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2s3;s4;s1;s8;s8;s9s10;s9s11;s5;s7;s14;s14;s15s16;s15s17;s1;s10;s11;s12;s13;s16;s17;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4055747 0.0885380 0.0833375 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= 10440 NPrTT= 54412 LenC2= 8004 LenP2D= 25877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-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= 205 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -945.518583865045 -945.653417336139 -0.134833471094 -945.845236612003 -0.191819275864 -943.543038634073 2.302197977930 -945.559530033408 -2.016491399335 -945.854890002170 -0.295359968762 -945.821881290299 0.033008711871 -945.913099366994 -0.091218076695 -945.926796611718 -0.013697244724 -945.931998832808 -0.005202221090 -945.932263143886 -0.000264311077 -945.932278166823 -0.000015022938 -945.932279978654 -0.000001811830 -945.932323015192 -0.000043036539 -945.932322113750 0.000000901442 -945.932323196156 -0.000001082406 -945.932323253869 -0.000000057713 -945.932323296813 -0.000000042944 -945.932323299858 -0.000000003045 -945.932323300044 -0.000000000186 -945.932323300158 -0.000000000113 -945.932323300176 -0.000000000019 -945.932323300 22 9.416333076454e+02 -4.857169753849e+03 1.644791604818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237534. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 4.37D+03 6.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 8.61D+02 7.36D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 3.68D+00 1.60D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 2.93D-03 7.04D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 7.03D-07 8.16D-05. 24 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.00D-10 1.71D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.01D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 493 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 606.012 -5.762 184.194 -0.125 -0.280 73.379 1344.297 -6.366 462.581 -0.918 -1.149 108.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1854.200S 2018-02-10T14:58:37.000+01:00 -18.81179 -18.78663 -18.78660 -14.19783 -14.09802 -14.09245 -14.04380 -9.98514 -9.97511 -9.96777 -9.96700 -9.96351 -9.93767 -9.93359 -9.93305 -9.93232 -9.92963 -9.92755 -9.92730 -9.92675 -1.09448 -1.01224 -0.98765 -0.93892 -0.88059 -0.81274 -0.79534 -0.74665 -0.71217 -0.70323 -0.70306 -0.67616 -0.64087 -0.61255 -0.58615 -0.57764 -0.55637 -0.53943 -0.52001 -0.50232 -0.48757 -0.47666 -0.45573 -0.44778 -0.44387 -0.43044 -0.42520 -0.42436 -0.41678 -0.41298 -0.40496 -0.39888 -0.39100 -0.38075 -0.37933 -0.36871 -0.34937 -0.34792 -0.33701 -0.32499 -0.31683 -0.29952 -0.27896 -0.25804 -0.25269 -0.24934 -0.24509 -0.23646 -0.22604 -0.22071 -0.19299 -0.13394 -0.10144 -0.06265 -0.05797 -0.03268 -0.01636 0.02611 0.04267 0.06572 0.07272 0.07601 0.08570 0.09138 0.10253 0.11340 0.12411 0.13036 0.13118 0.14038 0.14092 0.15100 0.15324 0.15790 0.16575 0.17127 0.17908 0.18680 0.19041 0.19438 0.21511 0.21545 0.21777 0.23302 0.25313 0.25654 0.26070 0.26244 0.27441 0.27955 0.28610 0.30510 0.30786 0.30939 0.31472 0.31893 0.31974 0.32584 0.33277 0.33356 0.34158 0.34502 0.35690 0.36290 0.36484 0.37381 0.38101 0.38816 0.39068 0.39417 0.39590 0.40552 0.41255 0.41331 0.42357 0.42602 0.43673 0.44516 0.44848 0.45642 0.47296 0.47643 0.47789 0.49771 0.53412 0.54557 0.55397 0.56228 0.57390 0.57625 0.59764 0.59935 0.60664 0.60965 0.62347 0.62390 0.63353 0.64418 0.67630 0.68667 0.68768 0.70889 0.73171 0.74457 0.75827 0.76540 0.78036 0.79923 0.82762 0.84817 0.86588 0.88921 0.89537 0.90157 0.91056 0.91968 0.93529 0.95486 0.99152 0.99506 1.01407 1.02035 1.02912 1.03180 1.05334 1.07262 1.09612 1.12695 1.14098 1.16999 1.19550 1.22746 1.27103 1.27850 1.30388 1.31976 1.38698 1.43190 1.45059 1.48163 1.51320 1.55505 1.75206 1.77156 22.23773 22.25042 22.49595 22.50900 22.52753 22.54920 22.55229 22.59819 22.60324 22.68057 22.69031 22.74398 22.75353 31.34719 31.37156 31.50215 31.55402 41.45998 41.53986 41.56617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.257808 -0.221333 -0.221239 -0.389270 -0.169130 -0.011140 0.019914 0.483985 0.322866 -0.416685 -0.343567 -0.317807 -0.320903 0.170180 0.377879 -0.322426 -0.264520 -0.341548 -0.341622 -0.536876 0.226411 0.268570 0.246593 0.257591 0.256811 0.266397 0.286316 0.283776 0.310594 0.223528 0.223608 0.250856 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 O O O N N N N C C C C C C C C C C C C C -0.257808 -0.221333 -0.221239 -0.078677 -0.169130 -0.011140 0.019914 0.483985 0.322866 -0.190274 -0.074997 -0.071215 -0.063312 0.170180 0.377879 -0.065615 0.001876 -0.055232 -0.057847 0.161117 0.00000 4.30195710e+00 -1.32020391e+00 -3.45961442e-03 6.06011978e+02 -5.76150380e+00 1.84193604e+02 -1.25050196e-01 -2.80083130e-01 7.33787449e+01 -10.6919 -4.0940 -0.0011 -0.0004 0.0008 1.6287 19.9832 27.0291 35.3541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5612 27.0239 35.3428 61.5413 72.1750 103.6946 131.2347 149.7936 178.6744 197.1706 203.1971 237.1722 237.8876 253.8833 334.1877 369.7800 373.4935 391.0448 412.9720 416.2158 459.5955 504.6038 511.7424 521.0147 524.5444 597.8867 625.3272 635.3392 659.1896 666.2566 721.2145 733.2982 743.2371 749.8272 777.3519 802.5365 818.6818 839.6947 846.0745 877.0974 913.9326 925.2991 972.0285 984.3642 992.2145 993.5567 995.6859 1000.4603 1094.0284 1105.4727 1111.6103 1112.2403 1154.9500 1159.5952 1170.0398 1175.7891 1211.5178 1220.6479 1230.7773 1275.4336 1290.2419 1303.2889 1328.2969 1351.6501 1380.3755 1400.2430 1432.3256 1434.8994 1437.4470 1466.7641 1468.4495 1471.3326 1486.7644 1513.0798 1578.1658 1588.7451 1602.9097 1626.6454 2962.1909 3051.9222 3126.7993 3130.5164 3163.3778 3164.7139 3166.8726 3168.6477 3185.7682 3187.8397 3189.3277 3370.5724 4.1062 5.1046 7.1778 5.7981 7.1387 4.1354 6.4137 4.6595 5.8508 4.7175 2.3517 1.6762 6.1674 4.6315 6.6333 8.6488 5.7549 5.7114 3.0201 3.0718 4.8451 7.7343 3.2787 2.4548 5.7367 6.3699 7.1875 7.1644 7.6764 4.6792 3.6559 6.1086 2.7086 1.6439 8.2079 1.3410 6.5130 1.5318 1.2510 1.6804 4.5743 1.3773 1.3341 8.6609 1.3294 2.8961 2.5601 1.3418 3.3277 1.3039 1.2589 1.3723 1.3241 1.4114 2.0695 1.5956 5.5710 2.7269 4.2581 2.2274 1.4387 1.3506 7.3922 8.5845 6.4070 7.8946 4.1242 1.6127 2.1559 1.0502 2.1032 1.1494 1.9096 2.7807 7.8789 6.1691 6.4654 6.3566 1.0330 1.1042 1.0900 1.0992 1.0894 1.0889 1.0879 1.0941 1.0962 1.0967 1.0967 1.0742 0.0009 0.0022 0.0053 0.0129 0.0219 0.0262 0.0651 0.0616 0.1100 0.1081 0.0572 0.0556 0.2056 0.1759 0.4365 0.6968 0.4730 0.5146 0.3035 0.3135 0.6030 1.1603 0.5059 0.3926 0.9300 1.3416 1.6559 1.7039 1.9653 1.2238 1.1204 1.9353 0.8816 0.5446 2.9222 0.5089 2.5719 0.6363 0.5276 0.7617 2.2511 0.6947 0.7427 4.9445 0.7711 1.6844 1.4954 0.7913 2.3467 0.9388 0.9165 1.0002 1.0407 1.1182 1.6693 1.2996 4.8177 2.3938 3.8003 2.1349 1.4112 1.3516 7.6845 9.2405 7.1929 9.1199 4.9851 1.9564 2.6246 1.3312 2.6721 1.4661 2.4869 3.7509 11.5617 9.1744 9.7873 9.9097 5.3404 6.0596 6.2786 6.3470 6.4228 6.4257 6.4286 6.4724 6.5547 6.5662 6.5728 7.1900 0.8347 0.0357 0.2144 2.0457 0.0893 1.6609 1.0202 5.2228 0.0930 12.2289 0.7269 0.0332 0.6462 16.5358 0.0200 12.4727 2.9392 6.1706 0.0148 0.0042 1.7511 0.0361 11.7901 20.3298 14.4781 44.7530 0.9739 8.7284 8.3658 24.5352 0.2632 5.1145 25.8288 41.5547 28.0397 52.4825 2.4637 58.1421 0.8276 77.9471 0.1928 1.8834 0.1173 89.4507 0.6925 0.6099 18.0698 0.2005 40.3577 28.2962 0.1267 8.6627 6.6176 333.9722 15.9633 285.3390 1140.9599 423.3492 48.7778 4.9707 8.2951 27.2888 663.0822 97.7258 84.2106 31.0477 13.2115 31.5815 0.9227 14.8690 120.1246 35.5013 12.0986 335.2227 31.8607 63.4144 218.6433 62.9132 117.9338 46.4555 18.8195 18.3873 2.6324 4.0030 1.2494 20.8648 0.3608 1.8169 1.2769 45.0286 8 8 8 7 7 7 7 6 6 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 0.09 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.33 0.00 0.00 0.31 0.00 0.00 -0.28 0.00 0.00 0.36 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 -0.10 -0.04 0.13 -0.16 0.04 -0.13 -0.16 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 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