Gaussian 09 GINC-KIMIK2022 CBGUSER 000145799 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 179.58139999999997 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4739.inp" -scrdir="/scratch/" chk=000145799.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 000145799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 1.721 1.4322 1.4332 1.4002 1.5651 1.5046 1.105 1.1049 1.5088 1.104 1.104 1.3682 1.3687 1.4344 1.4319 1.4316 1.4335 1.0854 1.3762 1.0884 1.3776 1.0874 1.0913 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 112.0403 124.0652 123.8945 105.4431 111.3464 111.3572 111.166 111.1821 106.4408 105.7793 110.9565 110.9648 111.255 111.2721 106.6902 108.5897 117.4128 133.9975 108.1475 118.7443 133.1081 116.3218 116.0801 127.5981 120.943 118.6111 120.4459 118.3775 122.3745 119.248 120.4357 118.8187 120.7456 120.1087 118.9132 120.9781 121.3186 118.0229 120.6585 122.7949 117.416 119.7891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 20 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 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 0.0131 -179.9849 -179.9907 0.0113 0.0115 -179.9929 -179.9847 0.0109 -0.0078 179.9939 179.9879 -0.0103 0.0367 -120.7355 120.8342 -120.6373 118.5905 0.1602 120.7361 -0.0361 -118.4664 -0.0309 179.9666 120.7612 -59.2413 -120.8448 59.1527 -0.03 179.9752 120.548 -59.4468 -120.6275 59.3777 179.9897 -0.0055 -0.0076 179.9972 -0.0045 179.9966 179.9898 -0.0091 -0.0013 179.9993 179.9967 -0.0027 0.0038 -179.9986 -179.9942 0.0034 -179.9984 0.0055 -0.0032 -179.9993 -0.0015 -179.9984 179.9974 0.0005 0.0068 -179.9972 -179.9939 0.0021 0.0019 179.9987 -179.9956 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4748 LenP2D= 16645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.15D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00493 0.01330 0.01412 0.01572 0.01758 0.01827 0.01898 0.01945 0.01959 0.02043 0.02056 0.02089 0.02136 0.02215 0.02272 0.03827 0.03972 0.05603 0.05951 0.08296 0.08313 0.08400 0.10643 0.13439 0.16000 0.16000 0.16005 0.16074 0.17807 0.22139 0.22672 0.22964 0.23736 0.24786 0.24888 0.25007 0.26095 0.27474 0.30274 0.31589 0.33139 0.33146 0.33242 0.33250 0.34576 0.34678 0.34735 0.35018 0.35141 0.35362 0.38084 0.38300 0.39202 0.40399 0.42722 0.43701 0.47819 0.48431 0.50148 0.50742 RFO step: Lambda=-2.58000357D-06. 1 2 0.00038380 0.00000043 0.00000029 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45638 2.69496 2.69367 2.70125 2.98317 2.87870 2.08905 2.08904 2.88977 2.08971 2.08969 2.62532 2.63962 2.71450 2.71139 2.70799 2.71805 2.07095 2.65049 2.07085 2.65316 2.07158 2.06838 2.07161 1.95324 2.16785 2.16210 1.82659 1.95047 1.95055 1.93960 1.93975 1.85889 1.83461 1.94067 1.94076 1.94352 1.94368 1.86236 1.91008 2.04344 2.32966 1.90026 2.06883 2.31410 2.03113 2.03193 2.22012 2.10019 2.06837 2.11463 2.07480 2.12194 2.08645 2.09988 2.09798 2.08533 2.09341 2.09355 2.09623 2.10944 2.07320 2.10054 2.13530 2.06858 2.07931 0.00013 -3.14158 -3.14145 0.00003 0.00014 -3.14153 -3.14147 0.00004 -0.00004 3.14154 3.14157 -0.00003 0.00040 -2.10476 2.10579 -2.10041 2.07761 0.00498 2.10144 -0.00372 -2.07635 -0.00033 3.14140 2.10771 -1.03375 -2.10855 1.03318 -0.00034 3.14135 2.10293 -1.03856 -2.10381 1.03788 -3.14158 0.00000 -0.00013 3.14145 -0.00002 3.14158 3.14147 -0.00012 0.00001 -3.14157 -3.14157 0.00003 0.00000 -3.14159 3.14158 -0.00001 3.14155 -0.00004 -0.00003 3.14157 -0.00001 3.14158 3.14157 -0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00002 -3.14157 -3.14158 0.00001 0.00016 0.00039 0.00017 -0.00023 -0.00006 -0.00024 -0.00001 -0.00001 -0.00019 -0.00001 -0.00001 -0.00040 -0.00035 -0.00001 0.00010 -0.00011 0.00006 -0.00010 -0.00015 -0.00001 -0.00035 -0.00005 -0.00009 -0.00002 -0.00003 0.00001 0.00002 0.00015 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00014 -0.00027 0.00041 -0.00004 0.00002 0.00002 0.00004 -0.00010 0.00006 -0.00027 -0.00008 0.00035 -0.00005 0.00000 0.00005 0.00000 -0.00008 0.00009 0.00005 -0.00003 -0.00002 -0.00013 0.00012 0.00001 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00205 0.00003 -0.00021 0.00026 0.00003 -0.00010 -0.00007 -0.00007 0.00000 -0.00006 -0.00006 -0.00035 0.00002 -0.00027 -0.00023 -0.00069 -0.00039 -0.00010 0.00029 -0.00008 0.00011 -0.00010 -0.00018 -0.00005 0.00006 -0.00003 -0.00004 -0.00009 -0.00002 -0.00002 -0.00009 -0.00010 0.00030 0.00007 -0.00011 -0.00011 -0.00005 -0.00006 0.00024 0.00002 -0.00049 0.00047 -0.00007 0.00015 -0.00009 0.00000 -0.00017 0.00017 -0.00076 -0.00019 0.00094 -0.00012 -0.00023 0.00035 0.00015 0.00021 -0.00036 0.00013 0.00025 -0.00037 -0.00058 0.00061 -0.00003 0.00005 0.00029 -0.00034 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00011 0.00015 0.00023 0.00007 -0.00021 -0.00013 -0.00029 0.00002 0.00002 -0.00011 -0.00011 0.00015 0.00015 0.00002 0.00001 -0.00010 -0.00010 0.00014 0.00013 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00106 0.00066 -0.00055 -0.00035 -0.00071 0.00000 0.00001 -0.00060 0.00002 0.00002 -0.00054 -0.00066 0.00015 0.00041 0.00010 0.00036 -0.00019 -0.00047 0.00003 -0.00076 -0.00005 -0.00013 -0.00001 -0.00013 0.00003 0.00009 0.00066 -0.00023 -0.00025 0.00018 0.00015 -0.00051 0.00002 -0.00011 -0.00013 0.00029 0.00025 -0.00032 -0.00052 -0.00080 0.00133 -0.00004 0.00005 -0.00001 0.00029 -0.00027 -0.00002 -0.00066 -0.00023 0.00089 -0.00018 0.00006 0.00011 -0.00008 -0.00064 0.00072 0.00016 -0.00031 0.00015 -0.00033 0.00037 -0.00004 0.00015 -0.00004 -0.00011 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00034 0.00021 -0.00055 -0.00085 -0.00030 0.00042 0.00012 0.00067 0.00003 0.00000 0.00026 0.00023 -0.00016 -0.00019 0.00003 0.00002 0.00008 0.00006 0.00004 0.00003 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00164 0.00109 0.00045 -0.00029 -0.00031 -0.00081 -0.00007 -0.00007 -0.00061 -0.00004 -0.00004 -0.00089 -0.00064 -0.00011 0.00018 -0.00059 -0.00003 -0.00030 -0.00018 -0.00004 -0.00065 -0.00014 -0.00031 -0.00006 -0.00006 0.00000 0.00006 0.00057 -0.00024 -0.00027 0.00009 0.00006 -0.00020 0.00010 -0.00022 -0.00024 0.00024 0.00020 -0.00007 -0.00050 -0.00130 0.00180 -0.00011 0.00020 -0.00009 0.00029 -0.00045 0.00016 -0.00142 -0.00042 0.00184 -0.00029 -0.00017 0.00046 0.00007 -0.00044 0.00036 0.00029 -0.00006 -0.00022 -0.00091 0.00098 -0.00007 0.00020 0.00025 -0.00045 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00029 0.00011 -0.00039 -0.00062 -0.00023 0.00021 -0.00001 0.00038 0.00005 0.00001 0.00015 0.00012 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00004 0.00018 0.00016 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 3.45801 2.69605 2.69411 2.70095 2.98286 2.87790 2.08898 2.08897 2.88916 2.08966 2.08965 2.62443 2.63898 2.71438 2.71157 2.70740 2.71802 2.07066 2.65031 2.07081 2.65251 2.07143 2.06806 2.07154 1.95318 2.16785 2.16216 1.82716 1.95022 1.95028 1.93969 1.93981 1.85869 1.83470 1.94045 1.94052 1.94376 1.94388 1.86228 1.90958 2.04215 2.33146 1.90015 2.06903 2.31400 2.03142 2.03149 2.22028 2.09877 2.06795 2.11646 2.07450 2.12177 2.08691 2.09995 2.09755 2.08569 2.09369 2.09349 2.09600 2.10853 2.07418 2.10047 2.13550 2.06883 2.07886 0.00011 -3.14156 -3.14147 0.00004 0.00012 -3.14154 -3.14149 0.00004 -0.00004 3.14155 3.14157 -0.00003 0.00034 -2.10505 2.10590 -2.10081 2.07700 0.00475 2.10165 -0.00373 -2.07597 -0.00028 3.14141 2.10786 -1.03363 -2.10856 1.03314 -0.00029 3.14138 2.10292 -1.03860 -2.10364 1.03803 -3.14158 -0.00001 -0.00010 3.14147 -0.00002 3.14158 3.14149 -0.00009 0.00001 -3.14158 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 3.14155 -0.00003 -0.00002 3.14159 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14159 -3.14158 0.00000 0.00002 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000104 0.001519 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512209e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 1.829 1.4261 1.4254 1.4294 1.5786 1.5233 1.1055 1.1055 1.5292 1.1058 1.1058 1.3893 1.3968 1.4365 1.4348 1.433 1.4383 1.0959 1.4026 1.0958 1.404 1.0962 1.0945 1.0962 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 111.9123 124.2085 123.8793 104.6559 111.7535 111.7584 111.1307 111.1394 106.5068 105.1152 111.1922 111.1976 111.3557 111.3645 106.7052 109.4397 117.0806 133.4796 108.8769 118.5352 132.5879 116.3753 116.4212 127.2035 120.332 118.5087 121.1593 118.8772 121.5782 119.5447 120.3141 120.2055 119.4805 119.9434 119.9516 120.105 120.8622 118.7858 120.352 122.3438 118.5207 119.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 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 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 0.0072 -179.9992 -179.9916 0.002 0.0083 -179.9964 -179.9929 0.0024 -0.0025 179.9968 179.9988 -0.0018 0.0227 -120.5939 120.6529 -120.3449 119.0385 0.2853 120.4034 -0.2132 -118.9664 -0.0188 179.989 120.7628 -59.2293 -120.811 59.1968 -0.0195 179.9861 120.4893 -59.5051 -120.5397 59.4659 -179.999 0.0002 -0.0074 179.9919 -0.0011 179.9992 179.9929 -0.0068 0.0008 -179.9989 -179.9985 0.0019 0.0 -179.9997 179.9993 -0.0004 179.9974 -0.002 -0.0019 179.9987 -0.0007 179.9994 179.999 -0.0009 0.0013 -179.9993 -179.999 0.0004 0.0012 -179.9989 -179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.58139999999997 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.003885 0.000000 3.321684 2.385135 0.000000 4.810498 2.382724 1.565131 0.000000 2.693576 1.432195 1.504590 2.442857 0.000000 5.065508 1.433173 2.451599 1.508776 2.376061 0.000000 4.566958 1.400184 3.735848 3.733978 2.501644 2.500529 0.000000 1.720970 2.393254 2.644971 3.802845 1.368246 3.636865 2.846952 0.000000 6.333864 2.411240 3.809524 2.640509 3.646849 1.368723 2.872478 4.793893 0.000000 4.005465 2.408182 4.317638 4.759364 2.840197 3.763939 1.434449 2.447686 4.300155 0.000000 5.992901 2.402814 4.756482 4.310837 3.759368 2.830542 1.431857 4.271934 2.468158 2.571796 0.000000 2.714882 2.753279 3.901043 4.778264 2.430328 4.181029 2.439549 1.431552 5.054940 1.376151 3.797110 0.000000 6.703532 2.739256 4.764249 3.882751 4.165201 2.406945 2.434517 5.021865 1.433501 3.795944 1.377571 4.867369 0.000000 3.326879 3.147318 1.104980 2.220284 2.164570 3.216114 4.432103 3.022983 4.525709 4.895367 5.477651 4.338737 5.494799 0.000000 3.325896 3.147993 1.104932 2.220385 2.164734 3.216867 4.432843 3.022767 4.526665 4.895834 5.478607 4.338798 5.495846 1.770017 0.000000 5.415376 3.144159 2.214624 1.104033 3.204252 2.168644 4.430191 4.516485 3.017003 5.479118 4.890351 5.505851 4.323937 2.952591 2.362394 0.000000 5.416382 3.144818 2.214693 1.103984 3.204982 2.168821 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0.95007 0.95888 0.97377 0.99636 1.00962 1.04600 1.05228 1.11404 1.14427 1.15341 1.17600 1.17995 1.18592 1.19996 1.21697 1.26225 1.41004 1.44535 1.52645 5.87970 5.91085 5.92076 8.88191 22.25994 22.48745 22.55828 22.57980 22.60220 22.61675 22.66468 22.70793 22.70954 22.73023 22.79712 22.83287 217.80246 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 -100.70457 -9.95390 -9.91716 -9.91392 -9.91339 -9.91215 -9.90927 -9.90865 -9.90752 -9.90636 -9.90560 -9.90295 -9.90252 -9.18582 -7.01092 -6.99782 -6.99721 -0.83366 -0.80215 -0.75141 -0.74285 -0.67512 -0.66292 -0.65646 -0.58912 -0.56096 -0.54148 -0.52836 -0.46554 -0.45364 -0.43894 -0.42423 -0.40936 -0.39371 -0.38115 -0.37501 -0.35856 -0.35789 -0.34144 -0.32523 -0.31890 -0.31321 -0.30181 -0.29635 -0.27368 -0.26911 -0.24895 -0.21881 -0.18970 -0.06425 -0.04129 -0.01028 0.02948 0.05003 0.09083 0.09408 0.11111 0.12116 0.12324 0.12675 0.13882 0.14407 0.16622 0.17089 0.17698 0.18983 0.20478 0.21920 0.22099 0.23423 0.24408 0.25638 0.25835 0.26979 0.28374 0.28916 0.29782 0.31826 0.32250 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0.19433 -0.58670 0.61469 0.84749 0.19730 -0.30211 0.00077 -0.13185 -1.44725 1.16542 -2.33194 -0.00251 -0.67429 1.93683 1.59904 0.12272 -0.18590 1.03685 2.77748 1.07549 -0.00001 0.01271 -0.00103 -0.02733 -0.03502 -0.08114 -0.04020 -0.01255 -0.05768 -0.04105 -0.01992 0.04384 0.01823 -0.08335 0.05715 0.00643 -0.00560 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97430 1.00980 1.08664 0.91852 1.78525 1.80170 1.80220 0.22815 0.22697 0.22760 0.70728 0.91484 0.91404 0.56535 0.91045 0.96155 1.17431 0.81359 0.75378 0.49472 0.91381 0.93828 0.78031 0.13278 -0.01221 0.22815 1.17424 0.81418 0.72273 0.64737 0.87861 0.86856 0.93612 0.14743 0.11068 0.25205 1.17424 0.81418 0.72225 0.65484 0.84926 0.90104 0.93331 0.11602 0.14401 0.24246 1.17433 0.81374 0.75772 0.31523 0.92296 0.91156 0.77640 -0.22613 -0.12057 0.18726 1.17437 0.81377 0.76184 0.35008 0.94386 0.89671 0.75835 -0.12087 -0.13811 0.20279 1.17431 0.81381 0.75830 0.39565 0.92930 0.92484 0.77691 -0.14652 -0.35325 0.19677 1.17430 0.81385 0.73757 0.74557 0.80841 0.94734 0.86183 -0.04435 0.14556 0.26363 1.17432 0.81406 0.74725 0.56110 0.94319 0.92031 0.77942 0.11116 0.15137 0.24430 1.17435 0.81402 0.75190 0.53864 0.91766 0.94192 0.77003 0.10424 0.17837 0.24843 1.17434 0.81402 0.75146 0.53434 0.91299 0.94683 0.77291 0.07276 0.21699 0.25189 1.17436 0.81405 0.75300 0.49836 0.94971 0.90092 0.77360 0.09853 0.02622 0.23626 1.17439 0.81414 0.75629 0.50128 0.94549 0.91373 0.75635 0.14303 -0.03780 0.24701 0.51059 0.24188 0.51060 0.24186 0.51179 0.25068 0.51181 0.25066 0.52046 0.23036 0.51810 0.23798 0.51936 0.23667 0.51432 0.23978 0.51887 0.25806 1.5797 -0.5784 -0.0001 1.6822 -81.9314 -70.6460 -85.5137 -1.1646 -0.0005 0.0001 -2.5677 8.7177 -6.1500 -1.1646 -0.0005 0.0001 111.3647 17.2687 0.0194 24.9788 8.7031 0.0049 19.8753 -4.1385 0.0056 0.0014 -2244.9211 -1010.3117 -106.6975 -24.6349 -0.0161 -18.7922 -0.0153 -0.0279 -0.0059 -525.6637 -423.9152 -203.4264 -0.0010 0.0005 -1.9320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109497 0.000000 3.394306 2.408406 0.000000 4.902148 2.404321 1.578627 0.000000 2.800334 1.426110 1.523344 2.455510 0.000000 5.157390 1.425427 2.467690 1.529201 2.362811 0.000000 4.690972 1.429439 3.787749 3.783979 2.523735 2.519284 0.000000 1.829036 2.401608 2.676392 3.835993 1.389258 3.641603 2.862725 0.000000 6.454765 2.425950 3.852845 2.679658 3.659745 1.396826 2.889805 4.819309 0.000000 4.129957 2.435375 4.370584 4.809638 2.871362 3.780819 1.436450 2.466331 4.319692 0.000000 6.120051 2.434581 4.813366 4.367964 3.782561 2.864276 1.434805 4.291017 2.490127 2.571856 0.000000 2.810847 2.780291 3.942350 4.824755 2.458396 4.200441 2.462609 1.433005 5.089953 1.402578 3.822472 0.000000 6.842099 2.772378 4.820651 3.932369 4.192480 2.441401 2.457815 5.056535 1.438331 3.820709 1.403990 4.912935 0.000000 3.375881 3.167574 1.105479 2.237788 2.181016 3.234724 4.479497 3.049207 4.571864 4.942963 5.531775 4.372056 5.551329 0.000000 3.375478 3.167970 1.105470 2.237843 2.181119 3.235176 4.479950 3.049174 4.572428 4.943293 5.532344 4.372185 5.551946 1.771610 0.000000 5.506084 3.164840 2.230926 1.105824 3.220150 2.189269 4.477991 4.553063 3.053091 5.528688 4.944995 5.553700 4.368729 2.974547 2.388177 0.000000 5.506596 3.165253 2.230989 1.105816 3.220614 2.189374 4.478451 4.553622 3.053022 5.529259 4.945320 5.554316 4.368839 2.388191 2.974254 1.774453 0.000000 7.337884 3.436467 4.438641 3.011691 4.542752 2.180675 3.985097 5.788910 1.095901 5.415592 3.468407 6.157683 2.196432 5.093512 5.094063 3.141402 3.141066 0.000000 4.973717 3.441182 5.465471 5.841772 3.966868 4.702782 2.201857 3.454893 5.024745 1.095849 2.862028 2.163543 4.248099 6.023202 6.023559 6.539486 6.540069 6.105993 0.000000 6.800280 3.439118 5.844104 5.462989 4.703388 3.960236 2.197947 4.993092 3.478149 2.857280 1.096232 4.243196 2.171841 6.540488 6.541068 6.025863 6.026217 4.362208 2.712563 0.000000 2.906208 3.874569 4.845793 5.857632 3.433784 5.293331 3.458099 2.182219 6.171215 2.171802 4.733507 1.094539 5.914412 5.172807 5.172852 6.570540 6.571191 7.244651 2.494975 4.986914 0.000000 7.931293 3.868595 5.860275 4.846337 5.287759 3.424968 3.447727 6.136609 2.185472 4.723612 2.161404 5.908423 1.096247 6.575633 6.576290 5.182108 5.182130 2.502173 4.980650 2.487598 6.868624 0.000000 1.3575758 0.5564490 0.3966398 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= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4744 LenP2D= 16564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.55D-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= 22 MxSgA2= 22. 1 Closed 1 0 1 -921.815817034065 -921.871869836636 -0.056052802571 -921.997030563516 -0.125160726880 -922.004736978979 -0.007706415464 -922.026776782538 -0.022039803559 -922.027013800532 -0.000237017994 -922.027055160058 -0.000041359526 -922.027067966992 -0.000012806935 -922.027069023587 -0.000001056594 -922.027134915963 -0.000065892377 -922.027134926899 -0.000000010936 -922.027134962061 -0.000000035162 -922.027135157364 -0.000000195303 -922.027135164790 -0.000000007426 -922.027135165315 -0.000000000525 -922.027135165351 -0.000000000036 -922.027135165367 -0.000000000016 -922.027135165 17 9.189245293322e+02 -3.787612276967e+03 1.135793809154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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. 6.21487086e-01 -2.27545683e-01 -4.56132941e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.047031727 -0.015030975 -0.000001091 -0.004844459 -0.019468478 -0.000001394 -0.006385044 -0.008817851 0.000033457 0.001035146 -0.009697443 -0.000033683 0.023435692 -0.002255094 -0.000015980 -0.023576415 0.003598889 0.000016405 0.002703293 0.012097228 0.000002010 0.024538348 0.019464305 -0.000001345 0.014660857 0.005634485 -0.000000611 0.018559528 0.006771168 0.000002729 -0.012798775 0.013695981 -0.000003249 -0.014222598 -0.002132700 0.000004991 0.016195207 -0.009820160 -0.000000150 -0.000956445 -0.000744750 0.000124589 -0.000961774 -0.000748297 -0.000142456 0.000477555 -0.001395182 -0.000640185 0.000485539 -0.001402159 0.000658678 0.004730199 -0.005074181 -0.000002041 -0.000862935 0.005533917 -0.000002016 0.003145942 0.005541327 0.000000630 -0.001765179 0.001947991 -0.000000877 0.003438044 0.002301979 0.000001589 0.047031727 0.010311854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.035349962956 -922.035389677252 -0.000039714296 -922.035383590951 0.000006086301 -922.035392988187 -0.000009397236 -922.035393227928 -0.000000239741 -922.035393292948 -0.000000065020 -922.035393296029 -0.000000003081 -922.035393296384 -0.000000000355 -922.035393296505 -0.000000000121 -922.035393296525 -0.000000000020 -922.035393297 10 9.183034009573e+02 -3.764806060015e+03 1.124757658008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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 -100.700164 -9.963275 -9.925053 -9.921594 -9.920166 -9.918821 -9.915307 -9.913615 -9.913036 -9.912494 -9.912255 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0.849851 0.906032 0.941599 0.947372 0.956294 0.963768 0.990639 1.001227 1.032685 1.044490 1.110976 1.143155 1.151491 1.170136 1.174703 1.186340 1.195631 1.211938 1.254229 1.400853 1.435003 1.516082 5.883370 5.916354 5.921877 8.832680 22.254511 22.484995 22.556472 22.577103 22.596583 22.606377 22.655409 22.687463 22.693780 22.722202 22.775386 22.813824 217.737828 137.016901 15.955553 15.952558 15.953482 15.955258 15.953470 15.954996 15.957459 15.949846 15.957414 15.956457 15.954897 15.955387 21.398231 20.479439 20.497446 20.497509 1.580661 2.158099 1.469903 1.977911 1.690570 1.815477 1.599066 1.606311 1.524463 1.463729 1.417201 1.304476 1.624271 1.265873 0.870997 1.347534 1.334150 1.492722 1.653760 1.329904 1.022982 1.009487 1.397244 1.439523 1.417848 1.644191 1.493519 1.460012 2.374919 1.256452 1.415315 1.346824 1.434297 1.490169 1.435225 2.683601 1.658706 1.081664 1.175911 1.156529 1.270122 1.562732 1.218195 1.178661 1.218540 1.348640 1.291321 1.607783 1.413404 1.075532 1.083092 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10PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97461 1.01021 1.08711 0.92607 1.78401 1.80121 1.80234 0.22883 0.22741 0.22792 0.68406 0.90377 0.91183 0.61195 0.93208 0.98093 1.17432 0.81362 0.75368 0.49615 0.91424 0.93107 0.78088 0.10510 -0.02898 0.22999 1.17427 0.81419 0.72286 0.65554 0.87465 0.85779 0.93743 0.14533 0.11438 0.24737 1.17427 0.81419 0.72166 0.66487 0.84294 0.89343 0.93270 0.11836 0.14609 0.23903 1.17437 0.81375 0.75789 0.35110 0.91622 0.90713 0.77042 -0.22301 -0.11308 0.19500 1.17441 0.81379 0.75989 0.38775 0.93475 0.89124 0.75355 -0.11442 -0.12979 0.20515 1.17434 0.81384 0.75777 0.41186 0.92632 0.91347 0.77415 -0.14632 -0.33942 0.19920 1.17445 0.81386 0.73497 0.78092 0.76081 0.93179 0.85057 -0.03578 0.09970 0.25998 1.17436 0.81409 0.74732 0.57128 0.93112 0.91531 0.77333 0.11131 0.13998 0.24911 1.17438 0.81404 0.75097 0.55748 0.90661 0.93737 0.76752 0.10429 0.17364 0.25318 1.17437 0.81405 0.75038 0.55492 0.90645 0.93859 0.76822 0.06831 0.21101 0.25551 1.17439 0.81408 0.75358 0.51554 0.94145 0.89891 0.76846 0.09754 0.03027 0.24126 1.17443 0.81416 0.75642 0.51493 0.93900 0.90680 0.75054 0.13968 -0.03076 0.25100 0.50996 0.24122 0.50997 0.24123 0.51082 0.25172 0.51083 0.25173 0.51569 0.24213 0.51428 0.24413 0.51511 0.24437 0.51192 0.24012 0.51601 0.26241 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 Cl C C C C C C C C C C C C H H H H H H H H H -0.062173 -0.170078 -0.543820 -0.547532 0.450209 0.323683 0.514794 -0.371268 -0.427203 -0.439483 -0.441807 -0.235473 -0.216199 0.248814 0.248808 0.237452 0.237441 0.242176 0.241596 0.240528 0.247958 0.221581 0.00000 7.97480530e-01 -1.97395572e-01 -2.62385917e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0270 -0.5017 -0.0001 2.0882 -83.3930 -69.9402 -86.0286 -1.2582 -0.0001 0.0004 -3.6057 9.8471 -6.2414 -1.2582 -0.0001 0.0004 122.7400 18.1242 0.0142 25.8725 10.0652 0.0039 21.1438 -4.2017 0.0038 0.0004 -2343.9870 -1024.3943 -107.7724 -30.8235 0.0300 -26.7557 -0.0113 0.0257 -0.0073 -539.0650 -440.1392 -207.9607 -0.0012 0.0120 -4.2904 0 -922.0353933 8.057E-9 2.592E-4 -2.6807475,7.321056,-4.6403085,-0.9354426,-0.0000961,0.000264 C01 [X(C12H9Cl1)] 0.7974805 -0.1973956 -0.0000262 @ -0.000136375 -0.000101744 0.000000115 0.000331572 0.000539756 0.000000364 0.000296577 0.000323197 0.000004742 0.000033406 0.000188120 -0.000004864 -0.001213135 -0.000557949 0.000000902 0.000394587 -0.000198332 0.000000180 -0.000217033 -0.000108668 0.000000346 0.001023931 0.000271524 -0.000001082 -0.000195223 -0.000226168 0.000000090 -0.000228528 -0.000079810 -0.000000707 0.000394749 -0.000260820 -0.000000346 -0.000233530 0.000016984 -0.000000256 -0.000266422 0.000282553 0.000000665 0.000010735 -0.000024575 -0.000023177 0.000011904 -0.000022722 0.000020819 -0.000024222 -0.000017168 0.000016344 -0.000024740 -0.000014619 -0.000014100 -0.000092164 0.000049468 -0.000000346 0.000079088 -0.000027508 0.000000197 -0.000021954 -0.000042842 0.000000095 0.000104612 -0.000013192 0.000000366 -0.000027839 0.000024513 -0.000000348 179.58139999999997 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145799 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.58139999999997 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8680.inp" -scrdir="/scratch/" chk=000145799-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 000145799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001199 0.000264 0.002587 0.000813 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.627837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.7095870118 156 360 156 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 22 22 22 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 0 179.58139999999997 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109498 0.000000 3.394307 2.408406 0.000000 4.902148 2.404322 1.578626 0.000000 2.800334 1.426110 1.523345 2.455510 0.000000 5.157391 1.425427 2.467690 1.529202 2.362811 0.000000 4.690973 1.429439 3.787750 3.783979 2.523735 2.519284 0.000000 1.829037 2.401607 2.676392 3.835993 1.389257 3.641603 2.862725 0.000000 6.454765 2.425951 3.852844 2.679658 3.659745 1.396826 2.889805 4.819309 0.000000 4.129958 2.435375 4.370584 4.809638 2.871362 3.780818 1.436450 2.466331 4.319692 0.000000 6.120052 2.434581 4.813365 4.367964 3.782561 2.864275 1.434805 4.291017 2.490128 2.571856 0.000000 2.810847 2.780290 3.942350 4.824755 2.458395 4.200440 2.462609 1.433005 5.089953 1.402578 3.822472 0.000000 6.842099 2.772378 4.820650 3.932369 4.192479 2.441400 2.457815 5.056535 1.438331 3.820709 1.403990 4.912935 0.000000 3.375881 3.167574 1.105479 2.237788 2.181016 3.234724 4.479498 3.049207 4.571864 4.942963 5.531775 4.372056 5.551328 0.000000 3.375478 3.167969 1.105470 2.237843 2.181119 3.235176 4.479950 3.049173 4.572427 4.943293 5.532343 4.372185 5.551945 1.771609 0.000000 5.506084 3.164840 2.230926 1.105824 3.220151 2.189270 4.477991 4.553063 3.053091 5.528689 4.944996 5.553701 4.368729 2.974547 2.388178 0.000000 5.506596 3.165252 2.230989 1.105816 3.220614 2.189374 4.478450 4.553622 3.053021 5.529259 4.945320 5.554315 4.368838 2.388191 2.974254 1.774452 0.000000 7.337884 3.436467 4.438641 3.011691 4.542752 2.180676 3.985098 5.788910 1.095900 5.415592 3.468407 6.157683 2.196432 5.093512 5.094063 3.141402 3.141065 0.000000 4.973718 3.441182 5.465471 5.841772 3.966868 4.702781 2.201857 3.454893 5.024746 1.095849 2.862028 2.163544 4.248099 6.023202 6.023559 6.539487 6.540069 6.105993 0.000000 6.800280 3.439118 5.844104 5.462989 4.703387 3.960236 2.197946 4.993092 3.478150 2.857279 1.096232 4.243196 2.171841 6.540488 6.541067 6.025864 6.026217 4.362208 2.712563 0.000000 2.906208 3.874569 4.845794 5.857632 3.433784 5.293331 3.458099 2.182219 6.171216 2.171802 4.733507 1.094540 5.914412 5.172807 5.172852 6.570540 6.571190 7.244651 2.494975 4.986914 0.000000 7.931293 3.868595 5.860275 4.846337 5.287759 3.424968 3.447727 6.136609 2.185473 4.723611 2.161404 5.908423 1.096247 6.575633 6.576289 5.182108 5.182129 2.502173 4.980650 2.487598 6.868625 0.000000 C12H9Cl 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 0 179.58139999999997 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3575758 0.5564489 0.3966398 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= 5050 NPrTT= 25499 LenC2= 4744 LenP2D= 16564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.55D-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= 22 MxSgA2= 22. 1 Closed 1 0 1 -921.845179116308 -921.891644779275 -0.046465662967 -922.005159458612 -0.113514679337 -922.010703001329 -0.005543542717 -922.034836203241 -0.024133201912 -922.035246522151 -0.000410318911 -922.035298219974 -0.000051697823 -922.035319219529 -0.000020999555 -922.035320397272 -0.000001177743 -922.035382971392 -0.000062574120 -922.035382782573 0.000000188819 -922.035383006616 -0.000000224042 -922.035383228333 -0.000000221717 -922.035383236520 -0.000000008187 -922.035383236761 -0.000000000241 -922.035383236808 -0.000000000046 -922.035383236827 -0.000000000019 -922.035383237 17 9.183034116314e+02 -3.764805991561e+03 1.124757609681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 5.29D+02 1.50D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 9.11D+01 2.19D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 7.78D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 7.12D-04 3.03D-03. 51 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 8.62D-08 3.85D-05. 10 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 7.04D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 2.50D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.615 1.347 150.595 0.003 0.001 59.590 416.816 8.943 312.738 0.004 0.003 93.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.700S Mon Oct 2 21:28:38 2017 -100.70017 -9.96328 -9.92505 -9.92159 -9.92017 -9.91882 -9.91531 -9.91362 -9.91303 -9.91250 -9.91225 -9.90951 -9.90948 -9.17911 -7.00469 -6.99128 -6.99092 -0.82185 -0.78415 -0.74913 -0.73678 -0.67279 -0.66325 -0.65696 -0.58934 -0.56092 -0.54296 -0.52680 -0.46345 -0.44917 -0.44049 -0.42270 -0.40753 -0.39494 -0.37799 -0.36983 -0.35882 -0.35281 -0.34039 -0.32626 -0.32142 -0.30647 -0.30420 -0.29962 -0.27140 -0.26617 -0.25235 -0.22096 -0.19100 -0.07139 -0.04670 -0.01412 -0.01151 0.04192 0.08806 0.09085 0.10664 0.11467 0.11699 0.12300 0.13336 0.13865 0.16310 0.16794 0.17202 0.18613 0.20074 0.21363 0.21727 0.23095 0.23750 0.25500 0.25597 0.26437 0.28054 0.28797 0.29646 0.31141 0.31770 0.32326 0.33573 0.33969 0.34049 0.34504 0.35244 0.35711 0.36621 0.37472 0.38087 0.39139 0.40687 0.41300 0.42585 0.43143 0.43877 0.46290 0.46478 0.47289 0.49775 0.50879 0.51923 0.52656 0.53635 0.54920 0.56989 0.59091 0.60678 0.62988 0.65614 0.67871 0.69020 0.70600 0.72289 0.74119 0.77241 0.79098 0.81682 0.84985 0.90603 0.94160 0.94737 0.95629 0.96377 0.99063 1.00123 1.03269 1.04449 1.11097 1.14317 1.15149 1.17014 1.17471 1.18633 1.19563 1.21195 1.25423 1.40085 1.43501 1.51609 5.88336 5.91633 5.92189 8.83267 22.25451 22.48500 22.55647 22.57710 22.59658 22.60638 22.65541 22.68746 22.69378 22.72220 22.77539 22.81383 217.73782 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 Cl C C C C C C C C C C C C H H H H H H H H H -0.062181 -0.170032 -0.543847 -0.547530 0.450243 0.323470 0.514828 -0.371201 -0.427176 -0.439476 -0.441805 -0.235477 -0.216197 0.248823 0.248817 0.237454 0.237442 0.242167 0.241600 0.240529 0.247964 0.221583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl C C C C C C C C C C C C -0.062181 -0.170032 -0.046206 -0.072633 0.450243 0.323470 0.514828 -0.371201 -0.185009 -0.197876 -0.201275 0.012487 0.005385 0.00000 7.91031064e-01 2.22181146e-01 2.56310821e-05 1.99614671e+02 1.34666307e+00 1.50595317e+02 2.65800872e-03 1.46196575e-03 5.95904603e+01 -0.0006 -0.0003 0.0012 7.4016 9.0030 11.4955 87.2899 96.5456 180.3570 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 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2.8190 1.6092 2.0694 4.2286 6.7333 9.4507 7.8326 1.0594 1.0618 1.1028 1.1022 1.0859 1.0920 1.0887 1.0985 1.0957 0.0202 0.0113 0.1647 0.0902 0.0828 0.2371 0.7475 0.4904 0.4010 0.6507 0.5561 1.0585 0.4764 1.3610 1.3927 0.8991 1.6826 0.6290 0.4309 0.5861 1.8404 0.9060 2.8421 0.6777 1.7700 0.7277 0.7774 2.6890 1.1617 1.5897 2.3569 1.5034 0.9066 1.0230 1.1790 0.9384 1.1719 1.6716 1.8186 1.7121 3.7076 4.7312 2.2009 1.6609 3.5332 2.0352 2.6340 5.6036 10.0850 14.4236 12.1691 5.6022 5.6621 6.0030 6.0845 6.2364 6.3230 6.3099 6.4419 6.4694 0.0001 0.0101 0.8267 1.9313 12.0637 0.2510 3.9096 1.8272 0.0839 6.1909 2.1936 4.1565 0.6814 9.2673 0.5101 3.7229 1.1576 15.3387 18.4250 32.3583 2.0210 56.0390 49.6405 0.6224 3.4693 0.5518 2.0457 2.1211 0.9013 0.3180 37.6756 14.8042 0.1705 0.9770 4.2819 0.0366 2.1030 0.3789 6.0703 5.4851 14.8181 2.0622 7.3353 10.0814 3.6151 15.9303 15.3913 12.1302 25.3060 17.4668 0.0497 16.9721 33.4860 0.5113 26.0020 1.0653 12.3180 11.3587 37.6177 10.4605 17 6 6 6 6 6 6 6 6 6 6 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