Gaussian 09 GINC-KIMIK2021 CBGUSER 000216795 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.6054999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15964.inp" -scrdir="/scratch/" chk=000216795.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 000216795 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 4 7 8 4 9 11 6 6 7 10 17 18 9 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 1.7293 1.433 1.3933 1.408 1.4014 1.4118 1.4643 1.3968 1.4294 1.4108 1.462 1.0662 1.0695 1.3885 1.0726 1.0758 1.4074 1.4073 1.1063 1.1067 1.1042 1.3961 1.0901 1.3963 1.0898 1.3964 1.0891 1.3961 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 9 2 2 3 6 6 7 4 4 5 2 2 5 2 2 9 3 3 8 5 5 12 3 3 3 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 11 11 3 6 6 7 10 10 5 17 17 5 18 18 9 19 19 8 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 108.9133 109.0572 142.0267 108.0396 125.1995 126.0181 106.4218 108.6283 144.9176 110.3031 124.8889 124.8079 105.8221 127.6511 126.5181 106.3327 123.7837 129.8774 106.7646 123.4253 129.81 109.6602 121.9928 128.3335 120.15 120.3155 119.5345 111.4482 110.1296 110.6546 108.0015 108.5814 107.9142 120.4865 119.6322 119.8799 120.4796 119.7378 119.7804 118.6791 120.7012 120.6196 118.6818 120.6886 120.6295 118.9276 118.9339 122.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 8 8 4 4 8 8 4 4 7 7 9 9 11 11 4 4 11 11 4 4 4 9 9 9 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 2 2 19 19 5 5 13 13 5 5 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 3 6 5 18 5 18 9 19 9 19 2 6 2 6 8 20 8 20 21 22 23 21 22 23 5 17 5 17 4 17 4 17 2 18 2 18 12 13 12 13 3 20 3 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1 14 -178.2621 0.2097 1.2684 179.7402 -0.1854 -179.3608 -179.4642 1.3604 0.2079 -179.6966 179.486 -0.4184 -2.2315 -179.7115 -172.8301 9.69 2.4502 -178.7807 172.9512 -8.2797 85.6756 -34.1681 -153.3955 -83.2531 156.9032 37.6758 -0.1426 -179.1203 177.3065 -1.6712 0.0289 179.0218 179.9114 -1.0957 0.0982 179.2051 -179.7844 -0.6775 -39.7115 140.2596 140.1543 -39.8747 -1.6215 179.7094 178.2747 -0.3944 -179.9614 -0.3858 0.0673 179.6429 179.9803 -0.5579 -0.0484 179.4133 -0.0367 179.8725 -179.6112 0.298 -0.0005 179.8874 -179.462 0.4259 -179.9992 -0.0135 0.0915 -179.9228 -179.9823 0.0321 0.1298 -179.8559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6566 LenP2D= 21889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.32D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00191 0.00761 0.01497 0.01628 0.01667 0.01755 0.01776 0.01827 0.01908 0.01998 0.02013 0.02037 0.02066 0.02073 0.02113 0.02138 0.02139 0.02140 0.02147 0.03595 0.04333 0.07362 0.07522 0.15643 0.15701 0.15974 0.15993 0.15998 0.15999 0.16006 0.16037 0.16067 0.16092 0.16389 0.20927 0.22001 0.22958 0.23801 0.24171 0.24665 0.24933 0.24995 0.25029 0.25132 0.25935 0.27873 0.32951 0.33029 0.33264 0.34822 0.34849 0.34911 0.35059 0.35494 0.36534 0.36632 0.36949 0.37423 0.37739 0.38724 0.39478 0.40042 0.41448 0.41607 0.41629 0.43055 0.44379 0.44869 0.44889 0.46223 0.46390 0.46853 0.47389 0.50206 RFO step: Lambda=-1.44033796D-08. 1 2 0.00112693 0.00000081 0.00000119 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.45634 2.66901 2.63715 2.66604 2.64145 2.66481 2.75915 2.64563 2.74453 2.67801 2.78637 2.05435 2.05250 2.62248 2.04925 2.05286 2.69110 2.69256 2.09019 2.09033 2.08141 2.66612 2.06926 2.66419 2.06995 2.65998 2.06739 2.66133 2.06714 1.90240 1.90650 2.47428 1.88656 2.17315 2.22347 1.86414 1.91042 2.50862 1.89872 2.19456 2.18990 1.84358 2.22122 2.21742 1.86963 2.12834 2.28391 1.86086 2.15397 2.26835 1.90670 2.12239 2.25410 2.11325 2.11872 2.05122 1.93451 1.93621 1.91028 1.89437 1.89337 1.89412 2.12332 2.08756 2.07213 2.12335 2.08829 2.07135 2.07397 2.10703 2.10215 2.07415 2.10714 2.10184 2.08256 2.08032 2.12031 -3.13292 0.00572 0.00555 -3.13900 -0.00390 -3.09634 -3.14072 0.05003 -0.00415 3.13878 3.13266 -0.00760 -0.00476 3.14154 3.13483 -0.00206 0.00229 -3.13968 -3.13723 0.00399 1.03527 -1.07059 3.12294 -2.10872 2.06860 -0.02105 -0.00504 -3.10178 3.13178 0.03503 0.00263 3.09950 3.14044 -0.04587 0.00077 3.08721 -3.13706 -0.05062 -0.29735 2.84330 2.83985 -0.30269 0.00115 -3.14004 3.14128 0.00010 3.14077 -0.02144 0.00008 3.12106 3.13440 -0.02851 -0.00810 3.11217 0.00636 3.13904 -3.11480 0.01788 0.00941 3.13941 -3.11106 0.01894 3.13836 -0.00509 0.00566 -3.13779 3.13710 -0.00264 0.00706 -3.13268 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00008 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00014 -0.00005 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00004 -0.00015 -0.00001 -0.00001 0.00076 0.00006 0.00082 0.00003 -0.00010 -0.00004 -0.00016 0.00022 -0.00002 -0.00085 -0.00108 -0.00021 -0.00009 0.00090 0.00101 -0.00062 -0.00060 -0.00071 -0.00189 -0.00188 -0.00198 -0.00005 0.00051 0.00019 0.00075 0.00004 -0.00052 0.00006 -0.00051 -0.00002 -0.00088 -0.00004 -0.00089 -0.00097 -0.00103 -0.00095 -0.00102 0.00011 -0.00002 0.00024 0.00012 -0.00002 -0.00008 0.00004 -0.00001 0.00001 -0.00006 -0.00005 -0.00013 -0.00001 0.00000 0.00004 0.00005 0.00003 0.00000 0.00011 0.00008 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00006 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00005 -0.00001 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00005 -0.00002 0.00007 0.00006 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00012 0.00016 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00010 -0.00006 0.00002 -0.00013 -0.00011 -0.00001 0.00001 0.00004 -0.00008 -0.00008 -0.00020 0.00006 -0.00008 -0.00065 -0.00079 -0.00003 0.00003 0.00070 0.00076 0.00023 0.00034 0.00031 -0.00061 -0.00051 -0.00054 -0.00003 -0.00012 0.00011 0.00001 -0.00005 0.00004 -0.00001 0.00009 0.00012 0.00009 0.00007 0.00004 -0.00022 -0.00005 -0.00017 0.00001 0.00000 -0.00007 0.00012 0.00006 0.00007 0.00007 -0.00010 -0.00010 -0.00010 -0.00009 0.00007 0.00008 0.00007 -0.00002 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00002 0.00002 0.00008 0.00005 -0.00001 0.00005 -0.00001 -0.00012 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00011 0.00015 0.00006 0.00001 -0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00004 0.00009 -0.00010 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00002 0.00011 -0.00006 -0.00002 0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00006 0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00006 -0.00009 0.00014 -0.00021 0.00002 -0.00014 0.00065 0.00004 0.00083 0.00007 -0.00017 -0.00012 -0.00036 0.00028 -0.00010 -0.00150 -0.00187 -0.00024 -0.00007 0.00160 0.00178 -0.00038 -0.00026 -0.00039 -0.00251 -0.00239 -0.00252 -0.00008 0.00039 0.00030 0.00077 -0.00001 -0.00048 0.00005 -0.00042 0.00009 -0.00078 0.00003 -0.00084 -0.00119 -0.00108 -0.00112 -0.00101 0.00011 -0.00008 0.00037 0.00018 0.00005 -0.00001 -0.00006 -0.00012 -0.00009 -0.00015 0.00002 -0.00004 0.00006 -0.00002 0.00012 0.00004 0.00002 -0.00002 0.00008 0.00004 -0.00006 -0.00003 0.00003 0.00006 0.00002 -0.00001 0.00006 0.00003 3.45623 2.66898 2.63717 2.66604 2.64146 2.66481 2.75916 2.64564 2.74454 2.67801 2.78637 2.05435 2.05251 2.62250 2.04925 2.05286 2.69111 2.69256 2.09018 2.09034 2.08141 2.66611 2.06926 2.66417 2.06996 2.66000 2.06740 2.66135 2.06714 1.90243 1.90645 2.47429 1.88652 2.17303 2.22362 1.86420 1.91042 2.50856 1.89875 2.19457 2.18986 1.84356 2.22124 2.21740 1.86960 2.12843 2.28382 1.86089 2.15398 2.26832 1.90670 2.12236 2.25412 2.11325 2.11871 2.05123 1.93442 1.93623 1.91039 1.89431 1.89335 1.89417 2.12330 2.08752 2.07219 2.12334 2.08823 2.07143 2.07401 2.10701 2.10213 2.07419 2.10714 2.10180 2.08259 2.08035 2.12025 -3.13301 0.00586 0.00533 -3.13898 -0.00405 -3.09569 -3.14068 0.05086 -0.00408 3.13860 3.13254 -0.00796 -0.00448 3.14145 3.13333 -0.00393 0.00204 -3.13975 -3.13563 0.00577 1.03489 -1.07086 3.12254 -2.11123 2.06621 -0.02357 -0.00511 -3.10139 3.13208 0.03580 0.00262 3.09902 3.14049 -0.04629 0.00086 3.08642 -3.13702 -0.05146 -0.29854 2.84222 2.83873 -0.30370 0.00125 -3.14012 -3.14153 0.00028 3.14081 -0.02145 0.00002 3.12095 3.13431 -0.02866 -0.00808 3.11213 0.00643 3.13902 -3.11468 0.01792 0.00943 3.13939 -3.11098 0.01898 3.13830 -0.00511 0.00569 -3.13773 3.13712 -0.00265 0.00712 -3.13265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.004934 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.842193e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 4 7 8 4 9 11 6 6 7 10 17 18 9 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 1.829 1.4124 1.3955 1.4108 1.3978 1.4102 1.4601 1.4 1.4523 1.4171 1.4745 1.0871 1.0861 1.3878 1.0844 1.0863 1.4241 1.4248 1.1061 1.1062 1.1014 1.4109 1.095 1.4098 1.0954 1.4076 1.094 1.4083 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 9 2 2 3 6 6 7 4 4 5 2 2 5 2 2 9 3 3 8 5 5 12 3 3 3 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 11 11 3 6 6 7 10 10 5 17 17 5 18 18 9 19 19 8 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 108.9997 109.2342 141.7657 108.0921 124.5121 127.3957 106.8073 109.4587 143.7335 108.7888 125.7388 125.472 105.6296 127.2664 127.0487 107.1222 121.9449 130.8587 106.6196 123.4134 129.9669 109.2458 121.6039 129.1502 121.0801 121.3934 117.5264 110.8391 110.9367 109.451 108.5396 108.4823 108.5252 121.6571 119.6083 118.7243 121.6592 119.65 118.6798 118.8298 120.7237 120.4445 118.8399 120.7302 120.4265 119.3217 119.1935 121.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 8 8 4 4 8 8 4 4 7 7 9 9 11 11 4 4 11 11 4 4 4 9 9 9 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 2 2 19 19 5 5 13 13 5 5 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 3 6 5 18 5 18 9 19 9 19 2 6 2 6 8 20 8 20 21 22 23 21 22 23 5 17 5 17 4 17 4 17 2 18 2 18 12 13 12 13 3 20 3 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1 -179.5029 0.3279 0.3178 -179.8514 -0.2237 -177.4073 -179.9501 2.8663 -0.2378 179.8387 179.4883 -0.4352 -0.2726 179.9971 179.6125 -0.1177 0.131 -179.8904 -179.7499 0.2287 59.3167 -61.3405 178.9311 -120.8207 118.5221 -1.2063 -0.2886 -177.7188 179.4376 2.0073 0.1507 177.5883 179.9342 -2.6281 0.0441 176.8839 -179.7402 -2.9004 -17.0372 162.9089 162.7113 -17.3427 0.0657 -179.9109 -180.0177 0.0058 179.9526 -1.2282 0.0046 178.8237 179.588 -1.6335 -0.4641 178.3144 0.3645 179.8537 -178.4647 1.0244 0.5392 179.875 -178.2508 1.085 179.8149 -0.2914 0.3243 -179.782 179.7425 -0.1513 0.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6054999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.130325 0.000000 9.519687 2.270059 0.000000 8.140486 1.433039 1.401440 0.000000 5.971542 2.244334 3.654787 2.254508 0.000000 6.888924 2.298569 2.668122 1.396798 1.429355 0.000000 6.875819 1.393265 3.505501 2.299813 1.410791 2.330837 0.000000 9.500480 1.407992 2.289192 2.313796 3.652212 3.537893 2.648857 0.000000 10.247085 2.244628 1.411817 2.276553 4.275826 3.673201 3.637523 1.388550 0.000000 4.509511 3.659696 5.067941 3.670317 1.462033 2.563441 2.546108 5.057269 5.737724 0.000000 10.247415 3.689264 1.464277 2.544386 4.682267 3.415334 4.821923 3.700573 2.562935 5.973100 0.000000 3.990570 4.666863 5.713872 4.381445 2.487018 3.095082 3.719354 6.060081 6.567959 1.407391 6.368182 0.000000 3.990733 4.375320 6.057816 4.680481 2.488974 3.739071 3.086143 5.685736 6.551975 1.407264 7.082205 2.431825 0.000000 2.697447 5.979195 7.098588 5.760410 3.769623 4.457970 4.911242 7.376114 7.943595 2.433806 7.722772 1.396073 2.809456 0.000000 2.697347 5.753620 7.379811 5.992312 3.771091 4.929282 4.448783 7.070483 7.930543 2.433839 8.324388 2.809377 1.396335 2.444023 0.000000 1.729269 6.409544 7.804714 6.419787 4.242273 5.193319 5.179380 7.787650 8.517856 2.780242 8.579887 2.402071 2.402138 1.396370 1.396145 0.000000 6.807450 3.335938 3.195265 2.215259 2.234662 1.066227 3.357365 4.495931 4.414124 2.920309 3.509205 3.031421 4.161402 4.303851 5.166438 5.199303 0.000000 6.854966 2.177644 4.428247 3.324531 2.251419 3.375175 1.069487 3.098032 4.311214 2.955569 5.803362 4.195170 3.076937 5.206668 4.351940 5.245337 4.373087 0.000000 9.937617 2.190157 3.337722 3.338566 4.329406 4.465516 3.097391 1.072621 2.232874 5.633476 4.712095 6.723304 6.074999 7.976106 7.435309 8.261276 5.469638 3.189583 0.000000 11.321980 3.296362 2.181735 3.297764 5.350470 4.689144 4.683478 2.222261 1.075801 6.812486 2.859764 7.620484 7.617006 9.001984 8.999254 9.592716 5.350912 5.289373 2.742619 0.000000 10.502378 4.159803 2.133705 3.059124 5.074408 3.823655 5.247039 4.163503 3.061476 6.313952 1.106302 6.537004 7.530136 7.883519 8.728873 8.859044 3.848875 6.212172 5.136004 3.269752 0.000000 9.765912 4.075137 2.117636 2.731362 4.566418 3.179943 4.997076 4.387833 3.424078 5.701717 1.106735 5.980748 6.824268 7.269924 7.981755 8.152172 2.972259 6.038188 5.440501 3.849949 1.790402 0.000000 11.226639 4.368462 2.122232 3.402755 5.599019 4.384326 5.602807 4.086247 2.776234 6.924075 1.104159 7.400274 7.951727 8.750285 9.223783 9.554146 4.502718 6.528899 4.995142 2.687199 1.794870 1.787677 0.000000 4.854383 4.644583 5.327296 4.113171 2.699338 2.845013 3.964483 5.978527 6.296372 2.164727 5.797319 1.090064 3.418631 2.157206 3.899415 3.393819 2.576948 4.611348 6.740991 7.303484 5.826913 5.399586 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1.17437 0.81399 0.75394 0.60191 0.78589 0.94492 0.86796 -0.06074 0.06006 0.20703 0.52190 0.20759 0.52012 0.20445 0.51570 0.21563 0.51590 0.22212 0.51033 0.24736 0.50848 0.24950 0.51015 0.25661 0.51800 0.23188 0.51791 0.23381 0.51525 0.23362 0.51520 0.23340 5.7367 -0.6746 0.0326 5.7763 -92.4938 -85.8930 -104.6897 -5.5521 0.4966 0.1660 1.8651 8.4658 -10.3309 -5.5521 0.4966 0.1660 304.9321 13.2216 0.3249 49.9406 -12.0827 3.9509 31.2245 1.3649 -2.8322 -19.0012 -7053.0744 -702.7884 -205.4981 -138.7541 45.2243 -14.9422 -0.3179 28.5568 8.3961 -1189.1552 -1272.6641 -156.8989 5.5065 2.5456 -16.5158 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 0 219.6054999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.318876 0.000000 9.706337 2.256183 0.000000 8.332201 1.412380 1.397797 0.000000 6.140593 2.262797 3.670040 2.272646 0.000000 7.086441 2.296139 2.658853 1.400008 1.452341 0.000000 7.059109 1.395521 3.495646 2.285973 1.417141 2.333105 0.000000 9.688996 1.410807 2.281341 2.301746 3.673318 3.539168 2.651567 0.000000 10.440110 2.244149 1.410154 2.273018 4.299905 3.673023 3.639187 1.387758 0.000000 4.666113 3.691283 5.097159 3.703719 1.474485 2.604806 2.570515 5.090280 5.774203 0.000000 10.402246 3.669305 1.460078 2.529491 4.672859 3.374734 4.798792 3.699731 2.573172 5.975222 0.000000 4.112744 4.757999 5.727247 4.412009 2.523892 3.078775 3.834141 6.163612 6.636275 1.424069 6.322991 0.000000 4.111150 4.401836 6.158392 4.771805 2.528447 3.873516 3.060631 5.702528 6.615216 1.424840 7.179138 2.435907 0.000000 2.801462 6.080772 7.135973 5.814564 3.824894 4.483241 5.031182 7.488923 8.026983 2.475362 7.704536 1.410850 2.823728 0.000000 2.800258 5.802634 7.488845 6.093824 3.827106 5.066598 4.463128 7.109530 8.008442 2.475168 8.427217 2.823672 1.409826 2.456692 0.000000 1.829017 6.498538 7.891487 6.511397 4.311576 5.291580 5.263291 7.877152 8.611158 2.837097 8.636631 2.426331 2.426194 1.407599 1.408317 0.000000 7.024716 3.349495 3.185655 2.232713 2.278951 1.087114 3.384032 4.507840 4.415848 2.987114 3.447475 2.958483 4.364663 4.294075 5.369395 5.320389 0.000000 7.063752 2.175114 4.415725 3.316156 2.280760 3.399606 1.086136 3.079078 4.297621 3.007778 5.785062 4.380659 3.001326 5.395321 4.338153 5.357325 4.426527 0.000000 10.122459 2.202565 3.342807 3.335990 4.353241 4.476435 3.104417 1.084415 2.243918 5.667141 4.727234 6.857204 6.054406 8.115420 7.441707 8.349017 5.494124 3.161117 0.000000 11.524980 3.309254 2.184994 3.302293 5.384422 4.694105 4.698660 2.238211 1.086327 6.858890 2.875768 7.695628 7.693535 9.092606 9.089838 9.695972 5.351228 5.288132 2.770209 0.000000 10.222448 4.095432 2.122327 2.859873 4.771125 3.414134 5.082729 4.302458 3.294590 5.960299 1.106080 6.110353 7.260546 7.459006 8.434121 8.500879 3.292446 6.095848 5.338976 3.642045 0.000000 10.248733 4.098657 2.123595 2.874166 4.787270 3.440031 5.088494 4.295787 3.283503 5.980036 1.106155 6.242196 7.186071 7.573346 8.376064 8.525583 3.309709 6.110269 5.329358 3.623503 1.795839 0.000000 11.479501 4.337777 2.101435 3.414015 5.646755 4.418217 5.596134 4.017363 2.684605 7.000044 1.101432 7.405034 8.156817 8.793195 9.440149 9.702371 4.547609 6.508613 4.927879 2.542459 1.791362 1.791906 0.000000 4.963395 4.773675 5.313828 4.128108 2.744016 2.755225 4.131458 6.130653 6.382252 2.183544 5.693862 1.095004 3.433858 2.162051 3.918417 3.413626 2.313105 4.870073 6.946296 7.393411 5.352759 5.601728 6.785672 0.000000 4.961048 4.121806 6.112322 4.788117 2.752116 4.174529 2.753952 5.278013 6.343809 2.184993 7.279629 3.434277 1.095372 3.918754 2.160949 3.413598 4.865519 2.368406 5.460443 7.390078 7.490546 7.337906 8.177332 4.349104 0.000000 2.930970 6.937695 7.766803 6.514140 4.705270 5.139111 5.984111 8.340397 8.763973 3.466541 8.171357 2.182775 3.917729 1.094016 3.445825 2.176876 4.748001 6.419161 9.028729 9.805755 7.819700 7.997129 9.267865 2.496172 5.012715 0.000000 2.928273 6.503442 8.333666 6.950980 4.708690 6.021601 5.126484 7.731735 8.734338 3.466400 9.347800 3.917527 2.181809 3.445452 1.093882 2.177220 6.396158 4.798280 7.937295 9.801628 9.410933 9.303997 10.331946 5.012256 2.494632 4.345576 0.000000 1.8743739 0.1728151 0.1589416 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6542 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.64D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1070.34447719144 -1070.36403687364 -0.019559682205 -1070.52831330972 -0.164276436079 -1070.56782035171 -0.039507041995 -1070.60210184261 -0.034281490894 -1070.60429621328 -0.002194370672 -1070.60457719739 -0.000280984106 -1070.60461255201 -0.000035354622 -1070.60462148767 -0.000008935661 -1070.60468348380 -0.000061996130 -1070.60468370784 -0.000000224039 -1070.60468366192 0.000000045921 -1070.60468381126 -0.000000149341 -1070.60468381576 -0.000000004501 -1070.60468381602 -0.000000000256 -1070.60468381605 -0.000000000034 -1070.60468381605 -0.000000000004 -1070.60468382 17 1.066837918649e+03 -4.629917174793e+03 1.433773586576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25698244e+00 -2.65389530e-01 1.28230517e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 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 -0.046055649 -0.003353778 0.000935959 0.004830136 -0.009754443 0.003233204 -0.000028864 0.000396658 -0.001605460 0.004377359 0.014096016 -0.002634630 -0.003791573 0.007816912 -0.001754759 0.011624898 0.002170240 -0.004041727 0.004579149 -0.011357005 0.006216939 -0.001058727 -0.010815444 0.001236048 -0.006940070 0.001632164 0.001846759 0.010731066 0.001414666 -0.000595773 -0.002074860 -0.001566435 0.000482247 0.001558168 -0.005689920 -0.000213619 0.000100175 0.005593281 0.000526715 0.000307368 -0.006675966 -0.002133875 -0.000515140 0.006808598 0.001968278 0.020522199 0.001413642 -0.000519175 -0.004118828 -0.014356957 0.004524717 -0.002492838 0.011198987 -0.004062121 0.001596458 0.008411960 -0.002224141 0.007816759 -0.000755130 0.000350849 0.000135468 -0.000636913 -0.000697009 0.000834980 0.002612807 -0.000713899 -0.000971337 0.001519270 -0.000343581 0.002011635 -0.001966485 -0.001891769 0.002052653 0.002221933 0.001990387 -0.002391868 -0.002392619 -0.001227723 -0.002638717 0.002013963 0.001347160 0.046055649 0.007366453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.61364404486 -1070.61367288608 -0.000028841222 -1070.61370168367 -0.000028797593 -1070.61370121197 0.000000471705 -1070.61370199709 -0.000000785120 -1070.61370207885 -0.000000081759 -1070.61370212769 -0.000000048844 -1070.61370212822 -0.000000000529 -1070.61370212830 -0.000000000077 -1070.61370212833 -0.000000000034 -1070.61370213 10 1.066318754407e+03 -4.607753900085e+03 1.422927894334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.16367 -0.07208 0.87016 0.16609 -0.27672 0.06683 0.37127 0.14322 -0.95229 -0.67078 1.30845 2.38703 -0.37308 0.32745 1.09748 0.72121 -0.33559 0.30629 -0.07269 -0.15471 0.65982 1.38363 -0.75190 0.68708 -0.64799 0.23647 -0.00337 0.22455 0.07371 0.04634 0.44556 -0.15694 0.04594 -1.78457 1.23382 1.19426 -0.18712 0.26510 1.15282 0.07083 -0.44374 -0.03461 -0.24050 -1.08997 -2.05720 -1.12585 -0.71875 -1.77231 0.38402 1.57717 1.02256 0.46617 2.44564 -0.14622 -0.00107 0.09524 -0.04465 -0.25204 -0.07211 0.01868 0.06217 -0.01182 -0.00738 0.14731 -0.03936 0.01180 -0.01806 -0.00717 -0.02214 0.01854 0.09576 -0.00506 -0.00142 -0.05151 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97449 1.01053 1.08584 0.92877 1.78206 1.80308 1.80251 0.22895 0.22738 0.22797 0.65949 0.92637 0.91333 0.57678 0.97383 0.98673 1.15920 0.83103 0.83618 0.69379 1.00534 0.98692 1.10375 0.08160 0.11990 0.40109 1.15908 0.83119 0.81786 0.70005 0.95937 0.97132 1.17718 0.07549 0.06352 0.41184 1.17429 0.81418 0.76398 0.23134 0.87708 0.80312 0.90422 -0.10365 -0.08523 0.20814 1.17432 0.81398 0.74966 0.44370 0.90446 0.88497 0.82343 -0.17572 -0.17699 0.24516 1.17419 0.81422 0.72698 0.56159 0.85597 0.92967 0.88224 0.08819 0.21500 0.30307 1.17421 0.81430 0.73748 0.52025 0.77097 0.95591 0.90447 0.08085 0.16284 0.27574 1.17426 0.81441 0.75141 0.43005 0.78562 0.95412 0.88769 0.00922 0.15348 0.26198 1.17434 0.81429 0.75947 0.43879 0.94339 0.80561 0.85373 0.15239 0.02402 0.26060 1.17437 0.81384 0.75579 0.45984 0.91301 0.91142 0.77351 -0.11788 -0.21882 0.17647 1.17423 0.81443 0.73501 0.70470 0.93512 0.79818 0.96499 0.18200 0.09912 0.21200 1.17437 0.81401 0.75062 0.55607 0.91736 0.92209 0.77525 0.06373 0.15339 0.24177 1.17437 0.81401 0.75067 0.55874 0.91426 0.92379 0.77658 0.04757 0.15902 0.23981 1.17438 0.81407 0.75125 0.52842 0.91790 0.92138 0.77867 0.01528 0.10095 0.23048 1.17438 0.81407 0.75152 0.52576 0.92574 0.91369 0.77891 0.04511 0.07213 0.23106 1.17450 0.81400 0.74949 0.64210 0.74017 0.94875 0.84309 -0.04351 -0.00506 0.24160 0.51309 0.24193 0.51384 0.23165 0.51018 0.22540 0.51120 0.23056 0.50947 0.24818 0.50949 0.24757 0.51105 0.26119 0.51710 0.25147 0.51685 0.25599 0.51246 0.23854 0.51249 0.23805 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 Cl 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 -0.075985 -0.218788 -0.166906 0.412536 0.313022 -0.551128 -0.397015 -0.222251 -0.226639 0.358444 -0.619766 -0.368673 -0.358824 -0.232765 -0.232380 -0.105139 0.244975 0.254507 0.264425 0.258247 0.242349 0.242941 0.227757 0.231430 0.227160 0.249003 0.249463 0.00000 2.58485873e+00 -2.23960684e-01 3.32825527e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5701 -0.5693 0.0846 6.5952 -94.8315 -84.0101 -107.1065 -5.8220 0.3717 0.5942 0.4845 11.3059 -11.7905 -5.8220 0.3717 0.5942 342.0298 14.4170 -0.0432 49.8694 -9.9498 3.1850 35.6594 0.4392 -1.5626 -9.9127 -7386.0553 -739.0062 -142.8218 -161.1737 -1.7557 -17.6107 -1.8291 -4.9592 -7.7024 -1217.7115 -1334.3180 -171.7124 5.6391 -4.3461 -19.9277 0 -1070.6137021 6.969E-9 1.49E-5 0.3602246,8.4056954,-8.7659199,-4.3285262,0.276341,0.4417686 C01 [X(C13H11Cl1N2)] 2.5848587 -0.2239607 0.0332826 @ 0.000016913 0.000002205 -0.000001981 -0.000007177 -0.000029630 -0.000003702 0.000018774 -0.000019786 -0.000061656 -0.000005019 0.000044881 0.000028719 -0.000004905 0.000014639 -0.000011254 0.000024330 -0.000027931 -0.000006027 0.000000802 0.000010197 0.000011308 -0.000006837 -0.000000232 0.000013265 -0.000004741 0.000014871 0.000013786 0.000010957 0.000007326 0.000007205 -0.000001274 -0.000002800 0.000033142 -0.000017522 -0.000014373 -0.000006188 -0.000015473 0.000008621 -0.000000886 0.000027262 0.000007207 0.000004387 0.000024868 -0.000006380 -0.000005586 -0.000048933 0.000003508 0.000000677 -0.000006020 -0.000000368 0.000003005 -0.000007691 -0.000000342 -0.000006934 0.000003257 0.000000151 -0.000006990 0.000001466 -0.000007252 -0.000005180 -0.000002110 -0.000001426 0.000003880 -0.000005624 0.000002625 -0.000002938 0.000004418 -0.000009516 0.000003417 0.000001504 0.000002292 0.000002451 0.000004466 0.000000335 -0.000003779 -0.000003011 -0.000002210 -0.000000954 -0.000002681 0.000003389 -0.000001186 219.6054999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000216795 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6054999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1837.inp" -scrdir="/scratch/" chk=000216795-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 000216795 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 35 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 34.9688527 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 3 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 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| 0.000058 0.000016 0.011484 0.003033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474634e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.8935405482 190 440 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.6054999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.318876 0.000000 9.706337 2.256183 0.000000 8.332201 1.412380 1.397798 0.000000 6.140593 2.262797 3.670040 2.272646 0.000000 7.086442 2.296139 2.658853 1.400007 1.452341 0.000000 7.059108 1.395522 3.495646 2.285973 1.417141 2.333104 0.000000 9.688997 1.410807 2.281341 2.301747 3.673318 3.539168 2.651567 0.000000 10.440110 2.244149 1.410154 2.273018 4.299905 3.673024 3.639187 1.387758 0.000000 4.666114 3.691283 5.097159 3.703718 1.474484 2.604805 2.570514 5.090280 5.774203 0.000000 10.402246 3.669305 1.460079 2.529492 4.672859 3.374735 4.798793 3.699731 2.573172 5.975222 0.000000 4.112744 4.758000 5.727248 4.412009 2.523892 3.078776 3.834141 6.163613 6.636276 1.424070 6.322992 0.000000 4.111151 4.401836 6.158391 4.771804 2.528447 3.873515 3.060630 5.702528 6.615215 1.424839 7.179138 2.435907 0.000000 2.801461 6.080772 7.135973 5.814564 3.824894 4.483241 5.031182 7.488923 8.026984 2.475362 7.704537 1.410850 2.823728 0.000000 2.800258 5.802634 7.488845 6.093824 3.827107 5.066598 4.463128 7.109530 8.008443 2.475168 8.427218 2.823672 1.409826 2.456692 0.000000 1.829017 6.498538 7.891488 6.511397 4.311576 5.291580 5.263290 7.877152 8.611158 2.837098 8.636631 2.426331 2.426194 1.407599 1.408318 0.000000 7.024716 3.349495 3.185656 2.232712 2.278950 1.087113 3.384031 4.507841 4.415848 2.987113 3.447475 2.958483 4.364662 4.294075 5.369395 5.320389 0.000000 7.063752 2.175114 4.415725 3.316156 2.280760 3.399606 1.086136 3.079079 4.297621 3.007777 5.785062 4.380659 3.001325 5.395321 4.338152 5.357324 4.426526 0.000000 10.122458 2.202564 3.342807 3.335990 4.353241 4.476434 3.104417 1.084414 2.243918 5.667140 4.727233 6.857203 6.054405 8.115420 7.441706 8.349017 5.494123 3.161117 0.000000 11.524980 3.309254 2.184993 3.302294 5.384422 4.694105 4.698660 2.238211 1.086327 6.858889 2.875768 7.695628 7.693534 9.092606 9.089838 9.695972 5.351228 5.288132 2.770208 0.000000 10.222448 4.095432 2.122327 2.859873 4.771124 3.414133 5.082729 4.302457 3.294590 5.960298 1.106080 6.110353 7.260545 7.459006 8.434121 8.500879 3.292445 6.095847 5.338975 3.642045 0.000000 10.248733 4.098657 2.123595 2.874166 4.787270 3.440031 5.088494 4.295787 3.283503 5.980036 1.106154 6.242196 7.186071 7.573346 8.376064 8.525583 3.309709 6.110268 5.329358 3.623503 1.795838 0.000000 11.479501 4.337776 2.101435 3.414015 5.646755 4.418217 5.596134 4.017362 2.684605 7.000043 1.101432 7.405034 8.156817 8.793195 9.440149 9.702371 4.547609 6.508613 4.927879 2.542459 1.791362 1.791907 0.000000 4.963395 4.773675 5.313828 4.128107 2.744015 2.755225 4.131457 6.130653 6.382252 2.183544 5.693862 1.095003 3.433857 2.162051 3.918417 3.413626 2.313105 4.870072 6.946295 7.393411 5.352759 5.601728 6.785672 0.000000 4.961048 4.121807 6.112323 4.788117 2.752117 4.174529 2.753951 5.278014 6.343809 2.184993 7.279629 3.434278 1.095373 3.918754 2.160949 3.413598 4.865519 2.368406 5.460442 7.390077 7.490546 7.337906 8.177332 4.349104 0.000000 2.930970 6.937694 7.766803 6.514139 4.705270 5.139110 5.984111 8.340397 8.763973 3.466541 8.171357 2.182774 3.917728 1.094016 3.445825 2.176875 4.748001 6.419160 9.028728 9.805755 7.819700 7.997129 9.267864 2.496171 5.012715 0.000000 2.928273 6.503442 8.333666 6.950979 4.708690 6.021601 5.126484 7.731736 8.734338 3.466400 9.347799 3.917527 2.181809 3.445452 1.093881 2.177220 6.396158 4.798280 7.937294 9.801627 9.410932 9.303997 10.331945 5.012255 2.494632 4.345575 0.000000 C13H11ClN2 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 0 219.6054999999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,6,7,10,5,16,4,1,3,2/E:(2,3)(4,5)/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/rA:27ClNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s2;s3s8;s5;s3;s10;s10;s12;s13;s1s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8743739 0.1728151 0.1589416 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= 7503 NPrTT= 38043 LenC2= 6542 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.64D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1070.37516932592 -1070.39533597395 -0.020166648037 -1070.54517830959 -0.149842335632 -1070.57600450329 -0.030826193709 -1070.61136546521 -0.035360961913 -1070.61339956112 -0.002034095917 -1070.61363008587 -0.000230524750 -1070.61365959208 -0.000029506209 -1070.61366825500 -0.000008662918 -1070.61370379126 -0.000035536264 -1070.61370396744 -0.000000176174 -1070.61370395413 0.000000013305 -1070.61370413027 -0.000000176135 -1070.61370413788 -0.000000007608 -1070.61370413830 -0.000000000427 -1070.61370413844 -0.000000000132 -1070.61370413847 -0.000000000034 -1070.61370414 17 1.066318759051e+03 -4.607753888233e+03 1.422927884495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 7.26D+02 2.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.02D+02 1.79D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 8.82D-01 1.43D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.01D-03 3.42D-03. 66 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.80D-07 3.76D-05. 14 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 2.91D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 3.70D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.175 5.202 153.672 1.115 -2.715 69.567 528.801 12.620 334.156 2.881 -8.297 106.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.100S 2017-11-21T23:50:56.000+01:00 -100.69099 -14.06095 -14.05995 -9.96175 -9.95446 -9.95223 -9.94704 -9.93930 -9.91659 -9.91474 -9.91027 -9.91026 -9.90525 -9.90474 -9.90209 -9.88732 -9.17002 -6.99566 -6.98209 -6.98182 -0.95759 -0.86709 -0.79786 -0.76420 -0.74628 -0.69117 -0.68307 -0.67865 -0.64349 -0.62706 -0.56924 -0.55367 -0.54596 -0.51579 -0.50799 -0.47026 -0.45454 -0.43283 -0.42919 -0.42148 -0.41028 -0.40417 -0.39784 -0.38625 -0.38036 -0.37466 -0.36321 -0.35572 -0.34774 -0.33973 -0.31420 -0.30488 -0.30030 -0.28140 -0.25772 -0.25725 -0.22799 -0.22375 -0.17375 -0.15825 -0.04859 -0.03866 -0.00884 -0.00390 0.02341 0.05096 0.05846 0.06945 0.08828 0.10411 0.10581 0.10941 0.11329 0.11954 0.12409 0.13138 0.15066 0.15253 0.15571 0.16479 0.17356 0.19193 0.20254 0.20619 0.20820 0.21315 0.22697 0.24108 0.25535 0.26593 0.26875 0.28284 0.28440 0.29747 0.30171 0.31230 0.31621 0.31727 0.32891 0.33415 0.34149 0.34752 0.35405 0.35719 0.36207 0.36516 0.36736 0.38102 0.39097 0.39732 0.40668 0.40966 0.41656 0.42291 0.44060 0.44582 0.45049 0.45681 0.46323 0.49243 0.50171 0.51135 0.52099 0.53154 0.55959 0.58496 0.59959 0.61588 0.62788 0.63208 0.64285 0.65872 0.66252 0.66897 0.69952 0.71088 0.73092 0.76662 0.77858 0.78554 0.80605 0.84142 0.84968 0.87321 0.88089 0.89455 0.93813 0.94737 0.97741 0.98778 0.99752 1.01951 1.03330 1.03960 1.04970 1.06098 1.08612 1.11628 1.13272 1.19359 1.19769 1.24160 1.25118 1.28350 1.33974 1.35270 1.37372 1.39239 1.46122 1.52273 5.88648 5.91791 5.92158 8.81571 22.27725 22.40101 22.46613 22.51019 22.52381 22.57363 22.58813 22.61701 22.66245 22.70356 22.71745 22.75855 22.79307 31.45501 31.52079 217.71706 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 Cl 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 -0.075985 -0.218771 -0.166910 0.412521 0.313033 -0.551126 -0.397022 -0.222243 -0.226635 0.358444 -0.619742 -0.368681 -0.358831 -0.232766 -0.232382 -0.105138 0.244973 0.254506 0.264422 0.258243 0.242343 0.242936 0.227752 0.231431 0.227161 0.249004 0.249466 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 Cl N N C C C C C C C C C C C C C -0.075985 -0.218771 -0.166910 0.412521 0.313033 -0.306153 -0.142517 0.042179 0.031607 0.358444 0.093288 -0.137251 -0.131671 0.016239 0.017084 -0.105138 0.00000 -2.58423568e+00 2.31368169e-01 2.99515326e-02 3.09174557e+02 5.20227460e+00 1.53672179e+02 1.11514419e+00 -2.71530860e+00 6.95671885e+01 -0.0011 -0.0005 0.0012 0.4903 2.5354 9.8465 33.4802 46.8514 59.0749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4288 46.8376 59.0645 79.1699 119.4894 151.3921 198.5232 232.9239 247.3126 282.8405 317.3256 354.6642 404.0319 407.7623 454.7085 499.1797 552.7025 565.7921 610.3813 624.5786 628.4117 653.3914 671.2015 686.1876 696.8126 710.1504 746.3784 781.3843 785.2027 816.4336 822.0033 835.4534 923.1681 947.5911 958.9218 995.5489 1005.0224 1035.4968 1073.4960 1078.0426 1102.7792 1106.8000 1123.2531 1185.7396 1193.9508 1195.9476 1252.0759 1271.0134 1294.6370 1314.1918 1332.1067 1377.7184 1401.8977 1406.4282 1419.9321 1447.5794 1463.6011 1468.0079 1493.8389 1532.4006 1548.6486 1574.5842 1604.9896 1618.9354 2974.7470 3049.8487 3108.9796 3139.5805 3143.8234 3167.2070 3171.0043 3230.9690 3242.2435 3244.0583 3274.7157 3.5340 6.6907 1.1337 5.8124 4.3125 3.4839 4.6621 7.6595 7.4836 4.6040 4.6456 5.6978 4.2735 2.9067 8.5196 3.0831 3.2838 3.6087 4.0785 2.6230 2.5613 1.5340 1.4527 7.1504 2.9222 3.6606 2.0823 4.5651 1.3378 5.1381 1.2810 1.7809 5.7156 1.3591 1.3730 4.3702 1.9569 2.0358 2.6525 1.4569 2.2511 1.4157 1.2963 1.4410 1.6185 1.3205 1.7061 3.2971 1.3102 4.3153 3.6417 8.9165 3.7483 4.1771 3.2950 1.4009 1.0408 2.8052 1.0934 4.9312 4.7378 7.5632 6.1981 8.6116 1.0356 1.1021 1.0986 1.0885 1.0879 1.0958 1.0969 1.0969 1.0954 1.0946 1.1077 0.0023 0.0086 0.0023 0.0215 0.0363 0.0470 0.1083 0.2448 0.2697 0.2170 0.2756 0.4223 0.4110 0.2847 1.0379 0.4526 0.5910 0.6806 0.8953 0.6029 0.5959 0.3858 0.3856 1.9836 0.8360 1.0877 0.6835 1.6422 0.4860 2.0179 0.5100 0.7324 2.8700 0.7190 0.7439 2.5520 1.1646 1.2861 1.8009 0.9976 1.6129 1.0218 0.9636 1.1937 1.3594 1.1128 1.5759 3.1382 1.2939 4.3911 3.8075 9.9716 4.3402 4.8681 3.9142 1.7296 1.3136 3.5618 1.4376 6.8225 6.6947 11.0481 9.4070 13.2983 5.3995 6.0401 6.2562 6.3215 6.3352 6.4762 6.4983 6.7465 6.7841 6.7872 6.9990 0.2840 0.5558 0.3924 0.5684 5.3421 0.4170 1.4350 0.9028 0.4614 0.1062 0.3665 2.1876 1.6875 0.0330 29.1085 15.6014 4.7918 1.8687 8.2043 3.1537 4.9180 30.3408 62.3778 5.5920 40.7168 0.6630 99.5506 25.8217 0.4380 5.1661 0.2685 53.8687 4.6223 0.0264 0.3056 27.2372 3.9728 8.0058 30.8139 15.1934 21.0850 19.1249 0.5267 10.5811 44.7756 15.6882 18.8886 1.2045 0.5943 12.9764 7.8086 3.2380 15.5733 6.8534 60.5847 8.9746 15.6049 36.0655 2.5575 115.4811 37.7846 9.3450 6.5895 137.6590 86.6578 29.2968 11.6474 9.3337 10.7493 13.3324 0.6136 1.5388 1.0055 2.0872 0.5158 17 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 0.00 0.00 -0.03 0.00 -0.01 0.08 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 -0.01 0.11 0.00 -0.01 0.11 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.02 -0.19 0.00 0.04 0.21 0.01 -0.04 -0.17 0.00 0.04 0.19 0.01 -0.04 -0.19 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.01 -0.02 0.20 0.00 -0.02 0.19 0.00 0.00 0.02 -0.03 -0.07 -0.27 0.02 0.13 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