Gaussian 09 GINC-KIMIK2021 CBGUSER 000116479 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.56669999999997 0 1 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22147.inp" -scrdir="/scratch/" chk=000116479.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116479 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 10 3 21 22 4 5 6 7 13 14 15 16 17 18 19 20 8 9 10 23 11 24 12 12 25 26 1.721 1.4734 1.0195 1.0197 1.5514 1.5348 1.5348 1.5114 1.1002 1.0999 1.0953 1.097 1.0962 1.0951 1.0969 1.0962 1.385 1.3849 1.3949 1.087 1.3949 1.0861 1.3949 1.3948 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 21 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 8 7 7 10 7 7 11 1 1 8 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 22 4 5 6 5 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 23 23 11 24 24 8 12 12 12 25 25 11 26 26 110.0746 109.8443 106.1263 107.7896 107.1798 107.1485 112.3223 112.3192 109.7935 116.3324 109.5208 109.517 107.97 108.3791 104.4527 111.5571 111.4186 111.5075 106.6274 107.992 107.4997 111.5316 111.4334 111.4036 106.7461 107.9517 107.5461 119.3066 119.2639 121.4295 119.2844 120.5469 120.1685 119.2861 121.3269 119.3868 120.028 119.9734 119.9986 120.0021 119.994 120.004 119.9993 120.8138 119.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 13 13 14 14 4 4 9 9 4 4 8 8 7 7 23 23 7 7 24 24 1 1 8 8 9 9 25 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 5 6 4 5 6 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10 26 178.4687 57.3564 -60.4402 61.9635 -59.1488 -176.9454 -177.8385 -55.1073 58.8846 -59.994 62.7373 176.7291 64.357 -172.9117 -58.9198 -174.2516 -55.2087 64.908 67.543 -173.4141 -53.2975 -58.1946 60.8482 -179.0351 174.8014 55.6155 -64.4994 -67.0146 173.7994 53.6845 58.7247 -60.4612 179.4239 89.9918 -90.0489 -33.5458 146.4135 -146.1427 33.8166 179.9523 0.1193 -0.0061 -179.839 -179.9523 -0.1048 0.0061 179.8536 179.992 0.0078 -0.1743 179.8414 -0.0078 179.9729 -179.8584 0.1224 -179.9939 0.012 -0.0097 179.9962 0.0097 -179.9961 -179.971 0.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5105 LenP2D= 17476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.95D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00330 0.00337 0.00386 0.00692 0.01646 0.02157 0.02157 0.02158 0.02159 0.02183 0.02219 0.02231 0.02280 0.02724 0.03973 0.04953 0.05379 0.05384 0.05436 0.05480 0.05590 0.05647 0.06534 0.09484 0.13179 0.15025 0.15397 0.15862 0.15927 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16030 0.16172 0.16249 0.16573 0.17907 0.22031 0.22735 0.24341 0.25011 0.25238 0.26357 0.28972 0.29196 0.29866 0.31595 0.33686 0.33732 0.33992 0.34056 0.34094 0.34237 0.34299 0.34386 0.35146 0.35198 0.35273 0.35435 0.35465 0.42351 0.43255 0.44042 0.44416 0.46358 0.47091 0.48123 0.49020 RFO step: Lambda=-2.70008559D-07. 1 2 3 0.00114970 0.00000163 0.00000000 0.00000151 0.00000010 0.00000010 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 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 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 3.45948 2.81957 1.94263 1.94384 2.96791 2.93923 2.92063 2.87172 2.09633 2.08875 2.08842 2.09100 2.09246 2.08488 2.09261 2.08679 2.68444 2.68390 2.65739 2.06861 2.66906 2.07085 2.65920 2.67309 2.06998 2.06659 1.96539 1.97047 1.93280 1.83721 1.95913 1.87105 1.93640 1.93990 1.91816 2.02988 1.87176 1.85332 1.90957 1.92678 1.86481 1.95682 1.91948 1.93341 1.88371 1.88500 1.88310 1.94196 1.92652 1.92436 1.88065 1.90371 1.88517 2.10590 2.11179 2.06544 2.08872 2.09874 2.09569 2.11233 2.08132 2.08948 2.07097 2.07419 2.13800 2.10604 2.09597 2.08115 2.05579 2.10935 2.11802 -2.99576 1.17907 -0.92889 1.08265 -1.02571 -3.13366 3.10910 -1.03097 0.95797 -1.05088 1.09223 3.08117 1.08906 -3.05101 -1.06207 -3.13922 -1.04331 1.03682 1.09383 -3.09344 -1.01332 -1.05866 1.03725 3.11738 -3.11005 1.08606 -0.99539 -1.11101 3.08509 1.00365 1.03943 -1.04765 -3.12910 1.58432 -1.56799 -0.53893 2.59195 -2.58639 0.54448 -3.14150 0.00819 0.01053 -3.12296 -3.13993 -0.00962 -0.00882 3.12150 -3.14081 -0.00607 -0.00731 3.12744 0.00237 3.13651 -3.12789 0.00625 3.13423 0.00010 -0.00050 -3.13463 0.00236 3.13645 -3.13184 0.00225 -0.00009 0.00004 0.00000 0.00000 0.00007 0.00008 0.00003 0.00008 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00004 0.00009 0.00013 0.00005 0.00004 0.00005 0.00003 0.00009 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00011 -0.00003 -0.00004 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00008 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00023 -0.00026 -0.00005 -0.00004 -0.00003 0.00007 -0.00003 0.00007 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00008 0.00007 -0.00004 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00016 0.00018 0.00007 0.00006 -0.00010 0.00000 0.00005 0.00000 -0.00001 0.00005 0.00008 0.00007 0.00009 -0.00008 -0.00023 0.00016 0.00002 0.00003 -0.00012 -0.00006 -0.00004 -0.00004 0.00010 0.00013 -0.00008 -0.00012 0.00000 -0.00002 -0.00009 0.00011 -0.00002 0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00008 0.00002 -0.00009 -0.00004 0.00001 0.00004 0.00010 0.00002 -0.00012 0.00110 0.00107 0.00114 0.00073 0.00069 0.00076 0.00021 0.00041 0.00022 0.00014 0.00035 0.00016 0.00017 0.00038 0.00019 0.00055 0.00051 0.00050 0.00051 0.00047 0.00046 0.00048 0.00044 0.00043 -0.00035 -0.00029 -0.00044 -0.00028 -0.00023 -0.00037 -0.00022 -0.00016 -0.00031 0.00001 -0.00009 -0.00019 -0.00029 0.00008 -0.00002 -0.00007 -0.00008 0.00003 0.00002 0.00006 0.00007 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00017 0.00002 -0.00006 -0.00008 0.00022 0.00022 0.00009 0.00022 0.00006 0.00000 -0.00001 0.00007 0.00011 0.00002 0.00011 0.00010 0.00018 0.00027 0.00006 0.00013 0.00008 0.00008 0.00015 -0.00001 0.00007 0.00009 0.00043 0.00035 0.00068 -0.00001 0.00014 -0.00010 0.00010 0.00006 -0.00018 0.00042 -0.00015 -0.00021 -0.00022 -0.00005 0.00021 -0.00010 -0.00019 -0.00015 0.00033 0.00007 0.00006 -0.00007 -0.00011 -0.00008 0.00015 0.00006 0.00007 0.00015 0.00015 -0.00031 0.00031 -0.00016 -0.00015 0.00007 -0.00015 0.00008 0.00006 0.00010 -0.00017 0.00007 0.00005 -0.00012 0.00002 -0.00015 0.00012 0.00340 0.00320 0.00341 0.00183 0.00163 0.00184 0.00054 0.00042 0.00049 0.00075 0.00064 0.00070 0.00063 0.00051 0.00058 -0.00014 0.00009 -0.00006 -0.00028 -0.00006 -0.00020 -0.00030 -0.00008 -0.00022 0.00048 0.00042 0.00045 0.00044 0.00038 0.00041 0.00048 0.00042 0.00045 0.00023 -0.00033 0.00031 -0.00026 0.00022 -0.00035 -0.00014 -0.00013 0.00041 0.00042 0.00015 0.00018 -0.00041 -0.00037 -0.00013 -0.00012 -0.00014 -0.00013 0.00010 0.00013 0.00007 0.00010 -0.00018 0.00007 -0.00019 0.00006 0.00019 -0.00006 0.00017 -0.00008 -0.00040 -0.00024 -0.00011 -0.00011 0.00018 0.00030 0.00006 0.00029 0.00005 0.00001 0.00000 0.00006 0.00010 0.00001 0.00010 0.00011 0.00013 0.00019 0.00013 0.00009 0.00014 0.00006 0.00016 -0.00001 0.00005 0.00009 0.00059 0.00053 0.00074 0.00005 0.00003 -0.00010 0.00015 0.00006 -0.00019 0.00047 -0.00008 -0.00014 -0.00013 -0.00013 -0.00002 0.00006 -0.00017 -0.00012 0.00021 0.00001 0.00002 -0.00011 -0.00001 0.00005 0.00007 -0.00006 0.00007 0.00013 0.00006 -0.00020 0.00028 -0.00014 -0.00014 0.00002 -0.00005 0.00003 0.00014 0.00012 -0.00026 0.00003 0.00006 -0.00009 0.00012 -0.00012 0.00000 0.00450 0.00427 0.00455 0.00255 0.00232 0.00260 0.00074 0.00083 0.00071 0.00090 0.00099 0.00086 0.00081 0.00089 0.00077 0.00041 0.00060 0.00044 0.00023 0.00042 0.00026 0.00018 0.00036 0.00021 0.00013 0.00012 0.00001 0.00016 0.00016 0.00004 0.00027 0.00026 0.00014 0.00025 -0.00042 0.00012 -0.00055 0.00030 -0.00037 -0.00021 -0.00020 0.00044 0.00045 0.00021 0.00025 -0.00045 -0.00040 -0.00013 -0.00012 -0.00013 -0.00012 0.00013 0.00014 0.00008 0.00009 -0.00020 0.00006 -0.00021 0.00005 0.00020 -0.00006 0.00019 -0.00007 3.45908 2.81933 1.94252 1.94372 2.96809 2.93953 2.92069 2.87201 2.09638 2.08877 2.08842 2.09106 2.09256 2.08489 2.09270 2.08689 2.68457 2.68409 2.65751 2.06870 2.66919 2.07091 2.65936 2.67308 2.07003 2.06668 1.96598 1.97101 1.93354 1.83726 1.95916 1.87095 1.93655 1.93996 1.91797 2.03034 1.87168 1.85318 1.90943 1.92665 1.86479 1.95688 1.91932 1.93329 1.88392 1.88501 1.88312 1.94185 1.92651 1.92441 1.88072 1.90365 1.88524 2.10604 2.11185 2.06524 2.08901 2.09860 2.09555 2.11235 2.08127 2.08952 2.07111 2.07431 2.13774 2.10607 2.09602 2.08107 2.05591 2.10923 2.11802 -2.99126 1.18334 -0.92434 1.08521 -1.02338 -3.13106 3.10984 -1.03014 0.95867 -1.04999 1.09322 3.08203 1.08987 -3.05011 -1.06130 -3.13881 -1.04271 1.03726 1.09406 -3.09303 -1.01306 -1.05848 1.03761 3.11758 -3.10992 1.08618 -0.99538 -1.11084 3.08525 1.00369 1.03970 -1.04739 -3.12895 1.58457 -1.56841 -0.53881 2.59140 -2.58609 0.54411 3.14147 0.00799 0.01097 -3.12252 -3.13973 -0.00936 -0.00926 3.12110 -3.14094 -0.00618 -0.00744 3.12731 0.00250 3.13665 -3.12781 0.00634 3.13403 0.00016 -0.00071 -3.13458 0.00257 3.13639 -3.13165 0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000032 0.005555 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.110967e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 10 3 21 22 4 5 6 7 13 14 15 16 17 18 19 20 8 9 10 23 11 24 12 12 25 26 1.8307 1.4921 1.028 1.0286 1.5705 1.5554 1.5455 1.5196 1.1093 1.1053 1.1051 1.1065 1.1073 1.1033 1.1074 1.1043 1.4205 1.4203 1.4062 1.0947 1.4124 1.0958 1.4072 1.4145 1.0954 1.0936 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 21 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 8 7 7 10 7 7 11 1 1 8 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 22 4 5 6 5 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 23 23 11 24 24 8 12 12 12 25 25 11 26 26 112.6084 112.8998 110.7411 105.2644 112.2498 107.2032 110.9474 111.1478 109.9025 116.3033 107.244 106.1874 109.4101 110.3962 106.8457 112.1178 109.9782 110.7765 107.9289 108.0024 107.8938 111.2663 110.3817 110.2578 107.7532 109.0746 108.0121 120.6594 120.9968 118.3411 119.675 120.2491 120.0742 121.0274 119.2508 119.7186 118.6578 118.8425 122.4985 120.6673 120.09 119.2413 117.7881 120.8571 121.3534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 22 22 22 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 13 13 14 14 4 4 9 9 4 4 8 8 7 7 23 23 7 7 24 24 1 1 8 8 9 9 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 5 6 4 5 6 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10 -171.6444 67.5555 -53.2214 62.0315 -58.7687 -179.5456 178.1381 -59.0703 54.8875 -60.2112 62.5804 176.5382 62.3986 -174.8098 -60.852 -179.864 -59.777 59.4054 62.6717 -177.2413 -58.0589 -60.6569 59.4301 178.6125 -178.1926 62.2264 -57.0315 -63.6561 176.7629 57.505 59.555 -60.0261 -179.284 90.7749 -89.8393 -30.8782 148.5076 -148.1894 31.1964 180.005 0.4693 0.6033 -178.9325 -179.9049 -0.5511 -0.5052 178.8486 -179.9554 -0.3477 -0.4188 179.1889 0.1361 179.709 -179.2148 0.3581 179.5782 0.006 -0.0288 -179.601 0.1354 179.7054 -179.4411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.56669999999997 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.197087 0.000000 5.963911 1.473351 0.000000 5.200074 2.444255 1.551419 0.000000 5.453676 2.421190 1.534785 2.563440 0.000000 6.636191 2.420689 1.534767 2.563378 2.511253 0.000000 3.985633 3.839371 2.602237 1.511443 3.129541 3.170577 0.000000 2.703721 4.635477 3.416418 2.500424 3.348425 4.200977 1.385029 0.000000 4.510701 4.662490 3.416245 2.499781 4.141763 3.385996 1.384912 2.415929 0.000000 1.720998 5.960226 4.652609 3.782106 4.487312 5.177675 2.398743 1.394873 2.789703 0.000000 3.999761 5.981254 4.652475 3.781673 5.106678 4.541477 2.398664 2.789682 1.394873 2.415929 0.000000 2.703006 6.532066 5.160743 4.281212 5.250596 5.319406 2.769770 2.415992 2.415944 1.394894 1.394790 0.000000 5.154018 2.644250 2.181268 1.100166 2.828798 3.503199 2.126232 2.615707 3.324365 3.980050 4.477748 4.737633 0.000000 6.000737 2.674328 2.181032 1.099914 3.505516 2.798134 2.131344 3.327810 2.623195 4.482400 3.987315 4.743846 1.739025 0.000000 4.717907 3.391277 2.188726 2.891981 1.095283 2.758452 2.897471 2.903652 3.778554 3.796166 4.500788 4.508156 3.299029 3.888022 0.000000 6.362602 2.646419 2.188322 3.519738 1.097031 2.778338 4.167563 4.411771 5.062454 5.478263 6.014651 6.194112 3.797288 4.343174 1.758058 0.000000 5.243544 2.725724 2.188776 2.780379 1.096164 3.479131 3.391593 3.304227 4.621523 4.510990 5.548832 5.503159 2.603581 3.781242 1.772828 1.768687 0.000000 6.063574 3.390947 2.188270 2.887162 2.762197 1.095123 2.936837 3.866129 2.906849 4.600155 3.829385 4.584688 3.898071 3.246806 2.556477 3.122738 3.774083 0.000000 7.429164 2.649133 2.188385 3.519993 2.775368 1.096891 4.197832 5.107374 4.442583 6.071414 5.523883 6.251018 4.340013 3.777680 3.111821 2.591380 3.791612 1.759173 0.000000 7.230085 2.720254 2.187510 2.781548 3.478442 1.096229 3.460947 4.698948 3.400499 5.651460 4.628414 5.622225 3.763333 2.567908 3.772705 3.791821 4.340591 1.772298 1.769151 0.000000 7.824124 1.019528 2.059463 3.347374 2.595240 2.619441 4.630828 5.365302 5.400911 6.647149 6.675920 7.216290 3.588798 3.623916 3.589195 2.375724 3.009552 3.609386 2.406344 3.039943 0.000000 7.098359 1.019671 2.056811 2.651469 2.606397 3.322935 4.067134 4.640766 5.094996 6.021690 6.378321 6.770068 2.411570 2.995365 3.642643 2.909734 2.476391 4.193694 3.587985 3.667084 1.629929 0.000000 2.855881 4.484750 3.462272 2.704413 3.103460 4.548816 2.151803 1.087011 3.399872 2.156669 3.876687 3.402217 2.427160 3.658511 2.835967 4.143163 2.717736 4.389501 5.344624 5.150976 5.179959 4.274076 0.000000 5.596763 4.548532 3.474939 2.716701 4.504705 3.124577 2.159104 3.404270 1.086116 3.875772 2.147590 3.396009 3.669965 2.449442 4.301678 5.313934 5.105124 2.784178 4.166118 2.809648 5.258907 5.126230 4.302081 0.000000 4.856937 6.748803 5.453209 4.652182 6.006300 5.098404 3.384569 3.875677 2.153974 3.400105 1.085995 2.154006 5.422179 4.688763 5.391796 6.847832 6.537217 4.331792 6.037180 5.037396 7.410867 7.234981 4.962681 2.470740 0.000000 2.866205 7.603949 6.214410 5.368098 6.226840 6.293425 3.856665 3.406460 3.395446 2.163471 2.146074 1.086975 5.804957 5.806655 5.406793 7.130092 6.474066 5.480259 7.186437 6.590701 8.263691 7.845276 4.307963 4.284203 2.467940 0.000000 1.5131628 0.4348684 0.3713010 -9.91058 -9.91007 -9.90819 -9.90219 -9.89457 -9.87851 -9.87694 -9.18702 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70577 -13.96731 -9.95794 -9.93803 -9.91465 -9.91058 -9.91007 -9.90819 -9.90219 -9.89457 -9.87851 -9.87694 -9.18702 -7.01225 -6.99896 -6.99833 -0.83097 -0.82283 -0.77785 -0.71487 -0.68033 -0.66906 -0.62545 -0.62152 -0.55696 -0.53941 -0.49916 -0.46501 -0.44188 -0.43358 -0.42183 -0.40823 -0.39288 -0.38874 -0.37172 -0.36225 -0.35710 -0.34106 -0.33125 -0.32346 -0.31256 -0.31027 -0.30114 -0.29356 -0.28755 -0.26928 -0.23152 -0.21650 -0.17800 -0.04240 -0.03843 0.02623 0.06148 0.08771 0.09526 0.11216 0.12038 0.12229 0.13039 0.13495 0.14111 0.14904 0.15101 0.15720 0.16417 0.17706 0.18341 0.19421 0.20391 0.20769 0.21413 0.22540 0.23093 0.25171 0.27190 0.28077 0.29354 0.29761 0.30110 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74381 1.22405 0.97430 1.00988 1.08682 0.92341 1.79557 1.79126 1.80228 0.22749 0.22773 0.22754 0.83682 0.78317 0.91562 0.78808 0.69875 0.96003 1.15941 0.83093 0.84365 0.80942 0.93112 1.11126 1.01712 0.18080 0.39412 0.24662 1.17443 0.81407 0.73909 0.44347 0.80359 0.87801 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0.7103 1.3712 -82.0829 -75.4837 -81.8512 9.9909 2.2128 -2.8819 -2.2770 4.3222 -2.0452 9.9909 2.2128 -2.8819 38.5289 -51.8350 -9.9022 18.1888 -6.4911 22.1003 15.5561 -9.5309 -6.8053 -0.9556 -2798.4487 -804.4892 -297.9154 259.8523 64.5769 129.1989 -13.2360 4.0355 -4.2197 -589.6257 -532.6883 -192.1389 -26.7763 -16.6112 44.2200 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 0 169.56669999999997 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.381205 0.000000 6.119407 1.492053 0.000000 5.341381 2.434488 1.570549 0.000000 5.567451 2.530387 1.555374 2.575357 0.000000 6.750548 2.445187 1.545529 2.570355 2.538603 0.000000 4.122407 3.847086 2.625098 1.519649 3.136825 3.156354 0.000000 2.792500 4.722281 3.487907 2.555169 3.388240 4.227932 1.420543 0.000000 4.621764 4.698720 3.484209 2.559193 4.191211 3.403095 1.420259 2.439387 0.000000 1.830677 6.049681 4.727584 3.841567 4.538571 5.196998 2.444048 1.406229 2.791136 0.000000 4.105123 6.044726 4.739918 3.860702 5.173699 4.573418 2.465761 2.822943 1.412403 2.416003 0.000000 2.795892 6.642215 5.274853 4.385610 5.337887 5.374594 2.865964 2.466582 2.456393 1.407189 1.414537 0.000000 5.301868 2.623163 2.174899 1.109329 2.800778 3.504113 2.158799 2.686905 3.407664 4.065514 4.583478 4.867600 0.000000 6.178289 2.569195 2.157836 1.105320 3.498997 2.765769 2.168375 3.410448 2.710660 4.571731 4.097302 4.880911 1.778487 0.000000 4.750321 3.495204 2.221468 2.869956 1.105147 2.817781 2.854617 2.854715 3.789995 3.771012 4.528067 4.537741 3.228822 3.868399 0.000000 6.464103 2.790101 2.195354 3.536167 1.106510 2.775880 4.164527 4.446518 5.086301 5.513545 6.049109 6.251979 3.790380 4.330238 1.788461 0.000000 5.433683 2.799872 2.206150 2.813316 1.107282 3.509103 3.455136 3.418998 4.723628 4.648457 5.680776 5.667996 2.584795 3.791601 1.789920 1.789789 0.000000 6.131566 3.422809 2.200634 2.859672 2.792591 1.103272 2.872513 3.837757 2.857882 4.563151 3.801683 4.581247 3.869939 3.193657 2.619547 3.129518 3.818436 0.000000 7.520624 2.712716 2.192489 3.535284 2.784664 1.107359 4.183623 5.125320 4.457872 6.076684 5.544714 6.288797 4.342387 3.758780 3.164992 2.562292 3.796670 1.785638 0.000000 7.376924 2.666582 2.188598 2.794792 3.504374 1.104280 3.472686 4.751371 3.453001 5.700181 4.699413 5.714518 3.773728 2.534215 3.835510 3.787620 4.362444 1.798037 1.789392 0.000000 8.116895 1.027997 2.112415 3.366724 2.839237 2.626514 4.681993 5.532894 5.447144 6.818272 6.762197 7.381170 3.613574 3.496858 3.840043 2.683246 3.222587 3.669465 2.454782 2.900135 0.000000 7.357194 1.028635 2.116304 2.676492 2.777103 3.375683 4.128645 4.796350 5.177795 6.186848 6.496693 6.947153 2.415798 2.911596 3.796976 3.120639 2.622978 4.261622 3.667698 3.634223 1.692288 0.000000 2.908425 4.613511 3.553933 2.770625 3.161335 4.603349 2.186994 1.094663 3.438442 2.172226 3.917401 3.450062 2.499658 3.747592 2.786808 4.211508 2.850660 4.392891 5.392099 5.222432 5.413375 4.477266 0.000000 5.717507 4.552361 3.531344 2.760189 4.554329 3.142280 2.176930 3.432931 1.095847 3.886903 2.174938 3.445131 3.737368 2.510342 4.333700 5.337792 5.191221 2.746474 4.190519 2.859886 5.238797 5.162195 4.347177 0.000000 4.966930 6.808414 5.546735 4.736538 6.084482 5.139166 3.455748 3.918299 2.178551 3.410638 1.095385 2.171307 5.534349 4.801550 5.443122 6.888812 6.676129 4.320798 6.067161 5.118112 7.476332 7.344374 5.012722 2.504851 0.000000 2.927692 7.723033 6.336524 5.479132 6.318514 6.362928 3.959493 3.454406 3.453769 2.180531 2.192404 1.093591 5.937829 5.955531 5.445421 7.190556 6.641824 5.498243 7.235237 6.701781 8.441261 8.030430 4.346448 4.356202 2.518730 0.000000 1.4736124 0.4175254 0.3573144 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5086 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.247244099985 -903.321928445846 -0.074684345861 -903.542252093297 -0.220323647451 -903.540034775267 0.002217318030 -903.562697813688 -0.022663038421 -903.563522394085 -0.000824580398 -903.563540431423 -0.000018037338 -903.563544373808 -0.000003942385 -903.563585866585 -0.000041492777 -903.563586034617 -0.000000168032 -903.563586035358 -0.000000000741 -903.563586161725 -0.000000126367 -903.563586167702 -0.000000005977 -903.563586167930 -0.000000000227 -903.563586167929 0.000000000001 -903.563586167919 0.000000000010 -903.563586168 16 9.006890344275e+02 -3.673143891171e+03 1.094025229822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60183912e-01 -3.41476031e-02 2.79437378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029513571 0.036436870 0.003857482 0.009030307 -0.005936192 -0.014413372 0.003931440 0.001533138 0.006689871 -0.001374106 -0.001608926 -0.006264992 -0.013761494 0.000944950 0.007753098 -0.004803142 -0.004275236 0.001005640 0.034386596 0.004792211 -0.007933843 -0.010281818 0.014805168 0.000670668 -0.005840428 -0.018071035 0.004554449 0.019485193 -0.024327542 -0.002266420 -0.001285483 -0.008796474 0.002000785 -0.015333717 -0.004518160 0.005544861 0.003462794 0.007469081 -0.001392104 0.006386318 -0.003909423 0.001361261 -0.007176542 0.001739328 0.003803939 0.005959925 -0.000793827 0.002851651 -0.001105681 0.005151061 -0.004858612 -0.005725139 -0.000596563 0.002609183 0.005557958 0.002860928 0.002843233 0.001979266 -0.003296126 -0.004132843 0.009018891 -0.003306735 0.007448617 -0.000811031 0.006098188 -0.011547197 0.001626929 0.004699111 -0.001553642 0.005368723 -0.003173138 -0.001658456 -0.003360998 -0.005308129 0.001629555 -0.005821193 0.001387474 0.001397191 0.036436870 0.009565613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.577105286144 -903.577121970169 -0.000016684025 -903.577121420321 0.000000549848 -903.577122403665 -0.000000983344 -903.577122408816 -0.000000005151 -903.577122414133 -0.000000005317 -903.577122414298 -0.000000000165 -903.577122414317 -0.000000000019 -903.577122414317 0.000000000000 -903.577122414 9 8.998929698617e+02 -3.646226471065e+03 1.081118912055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699144 -13.972111 -9.966323 -9.943709 -9.925276 -9.918872 -9.918091 -9.916368 -9.910795 -9.899424 -9.882119 -9.881586 -9.178171 -7.003840 -6.990255 -6.989932 -0.812985 -0.805675 -0.760443 -0.711302 -0.677866 -0.666764 -0.623479 -0.618069 -0.553849 -0.537448 -0.494575 -0.462874 -0.440613 -0.428844 -0.419732 -0.403598 -0.390043 -0.382751 -0.371597 -0.366739 -0.347157 -0.339721 -0.328562 -0.326412 -0.309183 -0.308209 -0.299826 -0.291277 -0.280217 -0.265436 -0.230905 -0.218415 -0.179519 -0.048638 -0.045092 -0.013279 0.060019 0.078141 0.090265 0.111831 0.116994 0.118793 0.124909 0.131931 0.137582 0.142145 0.145501 0.155009 0.158894 0.170894 0.174892 0.186618 0.197852 0.200531 0.208803 0.214733 0.226775 0.245557 0.265501 0.277759 0.288580 0.292742 0.296609 0.306919 0.315153 0.331626 0.335163 0.348512 0.349640 0.360022 0.366953 0.377466 0.387856 0.397759 0.400006 0.411042 0.416940 0.429627 0.454209 0.472886 0.483547 0.507498 0.514594 0.525663 0.536494 0.562354 0.573058 0.594291 0.614313 0.621895 0.637861 0.650119 0.666747 0.693026 0.698582 0.725759 0.755949 0.784225 0.812401 0.866170 0.891339 0.908441 0.924885 0.956220 0.962979 0.981628 0.993141 1.013368 1.040547 1.055122 1.066429 1.104557 1.125591 1.144913 1.149325 1.156197 1.186432 1.237114 1.279032 1.313771 1.334934 1.364111 1.439094 1.486011 5.879306 5.910998 5.914584 8.814444 22.307069 22.500718 22.530010 22.566061 22.630095 22.639959 22.660489 22.682626 22.684570 22.775091 31.494365 217.716305 137.016895 22.049044 15.956312 15.962767 15.955865 15.954895 15.955878 15.953713 15.954726 15.955968 15.956161 15.955965 21.398080 20.479184 20.497441 20.497472 1.668141 1.870942 2.246966 1.626516 1.638249 1.924573 1.446161 1.342822 1.477826 1.618214 1.453763 1.165674 1.218124 1.289351 1.195594 1.447894 1.081188 1.572261 1.096523 1.284772 1.111217 1.069420 1.279633 1.217753 1.529223 1.347321 1.408780 1.283021 1.642940 2.370533 1.235294 1.607645 1.677783 1.418771 1.518583 2.647141 1.135151 1.560678 1.277898 1.180272 1.257100 1.182743 1.222500 1.078113 1.166538 1.228228 1.288165 1.164028 1.184141 1.095137 1.287986 1.140222 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74383 1.22403 0.97457 1.01041 1.08663 0.93040 1.79466 1.79054 1.80238 0.22803 0.22831 0.22790 0.81934 0.76716 0.91245 0.81457 0.73860 0.98141 1.15938 0.83105 0.83550 0.80260 0.91132 1.13339 1.01484 0.17643 0.43613 0.27081 1.17449 0.81408 0.73724 0.46092 0.79003 0.87173 0.84657 0.00151 0.00921 0.03043 1.17428 0.81408 0.72219 0.69681 0.85995 0.93381 0.87849 0.08481 0.29272 0.15479 1.17428 0.81426 0.72554 0.69571 0.92121 0.87678 0.90218 0.23273 0.16831 0.20293 1.17425 0.81426 0.72534 0.69707 0.92134 0.88623 0.90170 0.23785 0.16600 0.19893 1.17443 0.81398 0.75855 0.39136 0.89565 0.90837 0.76539 -0.11997 -0.26668 0.16495 1.17436 0.81398 0.75025 0.54346 0.88937 0.94045 0.79462 0.00353 0.23148 0.22290 1.17439 0.81405 0.75213 0.55189 0.91139 0.92271 0.78064 0.11646 0.14763 0.23308 1.17452 0.81393 0.75006 0.65716 0.86239 0.82743 0.83755 -0.00099 -0.04823 0.23072 1.17442 0.81413 0.75601 0.52206 0.90260 0.93038 0.77025 -0.00201 0.12330 0.23143 1.17438 0.81411 0.75246 0.53560 0.93418 0.89069 0.79268 0.16759 -0.04032 0.22334 0.51339 0.28754 0.50993 0.24792 0.51087 0.25301 0.51040 0.27989 0.51105 0.28859 0.51100 0.25761 0.51083 0.28554 0.50950 0.26126 0.50274 0.23634 0.50378 0.24088 0.51231 0.22775 0.51569 0.24140 0.51522 0.25407 0.51158 0.23156 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 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.075229 -0.571448 0.263800 -0.611937 -0.713931 -0.722969 0.513968 -0.364398 -0.404377 -0.104550 -0.222578 -0.244710 0.199075 0.242140 0.236117 0.209703 0.200359 0.231390 0.203628 0.229242 0.260928 0.255342 0.259944 0.242913 0.230713 0.256865 0.00000 7.78147349e-01 -2.03300626e-01 2.06523489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9779 -0.5167 0.5249 2.1106 -80.3448 -76.4961 -82.3280 10.5352 1.1149 -3.2989 -0.6218 3.2269 -2.6050 10.5352 1.1149 -3.2989 66.5916 -54.7791 -11.7640 19.3695 -14.3449 16.9470 19.0435 -9.3286 -7.9645 -1.7024 -2836.3769 -829.3430 -305.8792 273.2553 50.0250 140.1148 -16.6782 13.0303 -7.6504 -625.5456 -551.2529 -198.0245 -34.4612 -14.5760 49.8802 0 -903.5771224 5.401E-9 5.32E-5 -0.4623028,2.3990928,-1.93679,7.8326327,0.828926,-2.4526784 C01 [X(C10H14Cl1N1)] 0.7781473 -0.2033006 0.2065235 @ 0.000059224 -0.000074877 -0.000026035 0.000058195 0.000053276 -0.000022284 -0.000015314 -0.000003105 -0.000027286 0.000055229 -0.000029013 -0.000044301 -0.000049223 0.000063163 0.000108184 0.000002731 -0.000005257 0.000060760 0.000140241 0.000074450 -0.000040945 -0.000076677 -0.000102497 0.000010492 -0.000084646 -0.000097077 0.000027955 -0.000142330 0.000230927 -0.000002615 -0.000013652 0.000020942 0.000007080 0.000048325 -0.000126873 0.000019462 -0.000013705 0.000016537 -0.000006941 0.000002653 -0.000024582 0.000027350 -0.000002092 -0.000003735 -0.000031607 0.000031807 0.000009429 -0.000014606 -0.000001413 0.000024901 -0.000047661 -0.000011418 0.000021003 -0.000001704 0.000031391 0.000032274 0.000022435 0.000013817 -0.000018214 -0.000011831 0.000002641 -0.000056826 0.000007051 -0.000021380 -0.000018569 -0.000015541 0.000007445 0.000031864 -0.000034654 0.000032130 -0.000013825 0.000003237 -0.000016949 -0.000018479 0.000027509 -0.000037029 0.000014163 0.000006496 169.56669999999997 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000116479 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27494.inp" -scrdir="/scratch/" chk=000116479-Freq.chk nprocshared=8 mem=21GB #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 000116479 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000300 0.000088 0.037550 0.010907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.481029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.6374910985 156 356 156 49 49 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 26 26 26 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 0 169.56669999999997 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.381205 0.000000 6.119406 1.492054 0.000000 5.341381 2.434488 1.570548 0.000000 5.567451 2.530387 1.555374 2.575356 0.000000 6.750547 2.445187 1.545529 2.570355 2.538603 0.000000 4.122407 3.847085 2.625098 1.519649 3.136824 3.156353 0.000000 2.792500 4.722280 3.487907 2.555169 3.388239 4.227932 1.420543 0.000000 4.621763 4.698720 3.484208 2.559193 4.191210 3.403095 1.420259 2.439387 0.000000 1.830677 6.049681 4.727584 3.841567 4.538571 5.196998 2.444048 1.406229 2.791135 0.000000 4.105123 6.044726 4.739917 3.860702 5.173699 4.573418 2.465761 2.822944 1.412403 2.416003 0.000000 2.795892 6.642215 5.274853 4.385610 5.337887 5.374594 2.865964 2.466582 2.456392 1.407190 1.414537 0.000000 5.301868 2.623163 2.174900 1.109329 2.800778 3.504114 2.158799 2.686905 3.407664 4.065513 4.583478 4.867601 0.000000 6.178289 2.569195 2.157836 1.105320 3.498997 2.765769 2.168375 3.410448 2.710660 4.571731 4.097302 4.880911 1.778488 0.000000 4.750321 3.495203 2.221468 2.869956 1.105146 2.817780 2.854616 2.854715 3.789994 3.771013 4.528067 4.537741 3.228822 3.868399 0.000000 6.464103 2.790100 2.195354 3.536167 1.106510 2.775879 4.164527 4.446518 5.086301 5.513545 6.049109 6.251979 3.790381 4.330238 1.788461 0.000000 5.433683 2.799872 2.206150 2.813316 1.107282 3.509103 3.455135 3.418998 4.723627 4.648457 5.680775 5.667996 2.584795 3.791601 1.789920 1.789789 0.000000 6.131565 3.422809 2.200633 2.859673 2.792591 1.103273 2.872513 3.837757 2.857882 4.563152 3.801683 4.581247 3.869939 3.193657 2.619546 3.129518 3.818436 0.000000 7.520623 2.712716 2.192489 3.535284 2.784664 1.107359 4.183622 5.125320 4.457872 6.076685 5.544713 6.288797 4.342387 3.758780 3.164992 2.562292 3.796669 1.785637 0.000000 7.376923 2.666581 2.188597 2.794792 3.504374 1.104280 3.472686 4.751371 3.453000 5.700181 4.699413 5.714517 3.773728 2.534215 3.835509 3.787619 4.362444 1.798036 1.789391 0.000000 8.116895 1.027997 2.112416 3.366724 2.839237 2.626514 4.681993 5.532894 5.447144 6.818272 6.762197 7.381170 3.613575 3.496859 3.840042 2.683245 3.222587 3.669466 2.454782 2.900136 0.000000 7.357194 1.028634 2.116304 2.676492 2.777103 3.375683 4.128645 4.796350 5.177795 6.186849 6.496693 6.947154 2.415799 2.911596 3.796976 3.120639 2.622978 4.261622 3.667697 3.634222 1.692287 0.000000 2.908425 4.613511 3.553933 2.770625 3.161334 4.603349 2.186993 1.094662 3.438441 2.172225 3.917400 3.450061 2.499658 3.747592 2.786808 4.211508 2.850659 4.392890 5.392099 5.222432 5.413375 4.477267 0.000000 5.717506 4.552362 3.531344 2.760190 4.554329 3.142281 2.176929 3.432931 1.095847 3.886903 2.174938 3.445131 3.737369 2.510342 4.333700 5.337792 5.191221 2.746475 4.190519 2.859886 5.238798 5.162195 4.347177 0.000000 4.966930 6.808414 5.546735 4.736539 6.084482 5.139167 3.455748 3.918300 2.178551 3.410639 1.095385 2.171308 5.534350 4.801550 5.443122 6.888812 6.676129 4.320798 6.067161 5.118111 7.476332 7.344374 5.012722 2.504850 0.000000 2.927692 7.723033 6.336524 5.479132 6.318514 6.362929 3.959493 3.454406 3.453769 2.180531 2.192404 1.093591 5.937829 5.955531 5.445421 7.190557 6.641824 5.498243 7.235237 6.701781 8.441262 8.030430 4.346448 4.356201 2.518730 0.000000 C10H14ClN 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 0 169.56669999999997 AuxInfo=1/0/N:5,6,11,9,12,8,4,7,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:26ClNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s8;s9;s10s11;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4736125 0.4175254 0.3573144 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= 5460 NPrTT= 26858 LenC2= 5086 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.291649359486 -903.339046964529 -0.047397605042 -903.545464006188 -0.206417041660 -903.548304364694 -0.002840358506 -903.575892137295 -0.027587772601 -903.577096510526 -0.001204373231 -903.577152176308 -0.000055665783 -903.577161972895 -0.000009796587 -903.577162826126 -0.000000853230 -903.577175024966 -0.000012198840 -903.577175224400 -0.000000199435 -903.577175159230 0.000000065171 -903.577175306586 -0.000000147356 -903.577175312372 -0.000000005786 -903.577175312607 -0.000000000235 -903.577175312619 -0.000000000012 -903.577175312624 -0.000000000005 -903.577175313 17 8.998924964337e+02 -3.646225777162e+03 1.081118614317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 2.39D+02 7.12D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 4.46D+01 1.15D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.90D-01 1.25D-01. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 2.08D-04 1.71D-03. 41 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 2.18D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.37D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 5.51D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.706 -5.441 126.605 10.600 6.027 79.699 263.247 -20.267 241.282 31.126 17.681 129.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.300S 2017-08-28T23:23:47.000+02:00 -100.69914 -13.97211 -9.96633 -9.94372 -9.92529 -9.91888 -9.91810 -9.91638 -9.91081 -9.89945 -9.88213 -9.88158 -9.17817 -7.00384 -6.99026 -6.98993 -0.81299 -0.80568 -0.76045 -0.71131 -0.67787 -0.66677 -0.62348 -0.61807 -0.55385 -0.53745 -0.49458 -0.46288 -0.44062 -0.42885 -0.41974 -0.40360 -0.39005 -0.38275 -0.37161 -0.36674 -0.34717 -0.33973 -0.32856 -0.32641 -0.30918 -0.30821 -0.29983 -0.29128 -0.28022 -0.26543 -0.23090 -0.21842 -0.17951 -0.04864 -0.04510 -0.01328 0.06002 0.07814 0.09025 0.11182 0.11699 0.11879 0.12491 0.13193 0.13758 0.14214 0.14550 0.15500 0.15888 0.17088 0.17488 0.18661 0.19784 0.20052 0.20880 0.21474 0.22678 0.24553 0.26549 0.27762 0.28857 0.29273 0.29659 0.30689 0.31515 0.33163 0.33516 0.34854 0.34964 0.36002 0.36697 0.37745 0.38780 0.39767 0.40001 0.41102 0.41694 0.42962 0.45417 0.47289 0.48355 0.50748 0.51459 0.52566 0.53647 0.56228 0.57303 0.59430 0.61432 0.62191 0.63789 0.65013 0.66675 0.69302 0.69856 0.72576 0.75596 0.78421 0.81241 0.86616 0.89131 0.90841 0.92487 0.95621 0.96297 0.98162 0.99312 1.01337 1.04054 1.05508 1.06639 1.10455 1.12559 1.14490 1.14931 1.15617 1.18643 1.23711 1.27903 1.31377 1.33493 1.36411 1.43908 1.48602 5.87932 5.91099 5.91458 8.81443 22.30706 22.50071 22.53000 22.56605 22.63008 22.63996 22.66048 22.68261 22.68456 22.77508 31.49437 217.71630 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 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.075269 -0.571457 0.263940 -0.611956 -0.714056 -0.722998 0.513335 -0.364195 -0.404170 -0.104426 -0.222597 -0.244706 0.199085 0.242205 0.236140 0.209726 0.200404 0.231416 0.203626 0.229251 0.260932 0.255320 0.259968 0.242902 0.230722 0.256858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.075269 -0.055205 0.263940 -0.170665 -0.067787 -0.058706 0.513335 -0.104226 -0.161268 -0.104426 0.008125 0.012152 0.00000 -7.94278309e-01 1.09484021e-01 2.15649195e-01 1.58706165e+02 -5.44087102e+00 1.26605104e+02 1.06001512e+01 6.02737909e+00 7.96991174e+01 -11.4666 -0.0024 -0.0022 -0.0009 7.8638 16.5989 35.4058 67.5638 91.8196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8179 67.2419 91.8177 181.5536 195.7580 227.7715 240.7399 245.2796 272.6975 298.8660 312.1544 374.0892 381.1154 396.6818 425.5115 429.5483 454.5553 531.8981 613.0189 652.8886 671.9851 700.1327 735.7339 791.1592 854.6123 887.2117 890.1356 907.4521 921.8966 925.0586 963.6898 979.6791 984.9188 1003.9225 1050.6701 1073.1593 1088.4258 1130.6002 1177.3607 1194.4794 1218.1643 1250.1322 1291.2117 1300.6638 1331.8790 1371.4158 1377.6779 1389.5238 1420.6064 1457.2736 1465.0052 1465.4613 1465.9736 1482.4216 1483.7090 1573.4562 1607.5129 1634.3488 2963.8537 2974.5324 2978.9997 3051.4344 3060.1147 3067.3160 3071.8474 3096.1468 3131.8178 3151.0020 3154.1855 3174.9770 3411.2875 3538.0589 3.5238 4.2639 3.7992 5.4901 2.5458 1.2662 1.3669 2.7450 1.0250 2.4657 2.8490 2.9800 2.8542 4.1995 2.3083 2.3115 2.6430 4.0110 5.2413 1.5599 4.9719 3.0101 2.6618 1.4901 2.9233 1.6398 2.0223 1.4217 1.7631 1.4682 1.7803 1.3507 5.5666 1.3851 1.4658 2.1403 1.5188 1.3239 1.0923 2.1735 2.5151 2.1380 1.4587 1.5766 1.8557 1.2441 6.4344 1.2294 2.5436 1.0545 1.0867 2.1282 1.1415 1.0620 1.0626 6.3565 6.8509 1.0976 1.0355 1.0564 1.0437 1.0981 1.0991 1.0981 1.0981 1.1003 1.0870 1.0932 1.0931 1.0977 1.0445 1.0962 0.0025 0.0114 0.0189 0.1066 0.0575 0.0387 0.0467 0.0973 0.0449 0.1298 0.1636 0.2457 0.2443 0.3893 0.2462 0.2513 0.3218 0.6686 1.1605 0.3918 1.3228 0.8694 0.8489 0.5495 1.2580 0.7605 0.9441 0.6898 0.8828 0.7402 0.9741 0.7638 3.1816 0.8225 0.9534 1.4523 1.0601 0.9971 0.8921 1.8271 2.1990 1.9687 1.4328 1.5714 1.9395 1.3786 7.1954 1.3985 3.0245 1.3194 1.3742 2.6928 1.4454 1.3750 1.3783 9.2721 10.4305 1.7273 5.3596 5.5071 5.4571 6.0241 6.0642 6.0871 6.1052 6.2142 6.2818 6.3951 6.4074 6.5193 7.1615 8.0848 0.8463 0.7104 0.3704 0.2970 0.8701 18.5550 11.6643 0.3294 17.7998 7.4472 9.3093 0.7993 4.1143 8.3332 10.3007 6.2031 5.7683 8.7998 4.7202 210.3122 14.0145 20.0182 19.5072 43.1951 23.4134 8.5396 10.0762 1.0908 0.8567 1.2407 1.0725 0.8503 4.2911 0.5395 7.1307 21.2841 1.3726 10.6360 0.8834 21.2672 19.5583 36.0461 18.7752 16.4196 2.2874 22.7125 4.0339 18.0139 23.7515 1.4830 1.7664 23.2330 9.1712 13.1658 14.9797 46.3399 29.6569 41.5665 26.1436 46.6557 10.7132 9.2070 34.8680 13.9402 77.7380 30.2168 6.4487 15.7506 3.2362 6.7704 3.9031 0.3439 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.01 0.10 -0.04 0.14 0.04 0.02 -0.04 0.00 -0.02 0.02 -0.01 -0.02 -0.17 -0.17 0.16 -0.12 0.16 -0.01 0.02 -0.03 -0.02 0.01 0.03 0.01 0.03 -0.11 -0.02 0.02 0.01 0.01 0.04 -0.13 0.00 0.03 -0.07 -0.03 0.06 -0.05 -0.04 0.05 0.05 0.03 -0.29 -0.20 0.01 -0.20 -0.16 -0.12 -0.10 -0.28 0.21 -0.26 0.15 0.18 -0.15 0.16 0.21 -0.03 0.28 -0.01 0.09 0.08 -0.13 0.22 -0.07 -0.03 0.00 0.08 0.02 0.04 -0.14 0.03 0.05 -0.19 0.00 0.04 -0.09 0.14 0.09 -0.05 -0.09 0.19 -0.04 -0.07 0.02 0.00 0.02 -0.14 0.02 -0.25 -0.05 0.02 0.05 0.06 -0.02 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