Gaussian 09 GINC-KIMIK2073 CBGUSER 000222372 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.56549999999993 0 1 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32487.inp" -scrdir="/scratch/" chk=000222372.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222372 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 6 9 12 5 12 17 6 7 8 10 15 11 16 13 18 19 11 20 21 14 22 23 24 25 26 1.7714 1.3789 1.465 1.2173 1.4316 1.3946 1.0295 1.4316 1.3962 1.3917 1.4032 1.0974 1.4041 1.085 1.5154 1.1035 1.1035 1.3913 1.089 1.0891 1.5239 1.0964 1.0993 1.099 1.1089 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 12 4 4 6 2 2 5 5 5 10 6 6 11 2 2 2 13 13 18 7 7 11 8 8 10 3 3 4 9 9 9 22 22 23 1 1 1 12 12 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 12 17 17 6 7 7 5 8 8 10 15 15 11 16 16 13 18 19 18 19 19 11 20 20 10 21 21 4 14 14 22 23 24 23 24 24 12 25 26 25 26 26 118.0649 124.9467 114.7078 120.2137 117.4032 124.0081 118.5874 113.0777 125.7398 121.1803 120.0637 120.1089 119.8272 118.9666 121.4686 119.5646 102.9934 108.0947 108.4275 112.9702 112.9506 110.9057 120.6933 119.0353 120.2714 120.5086 119.2358 120.2556 124.0983 120.6894 115.1499 111.302 111.3796 111.4099 107.9254 107.9469 106.6672 111.6063 109.1441 108.5517 111.0678 108.9961 107.3492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 12 12 17 17 5 5 17 17 4 4 7 7 4 4 6 6 2 2 5 5 5 5 15 15 6 6 16 16 2 2 2 18 18 18 19 19 19 7 7 20 20 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 9 9 9 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 5 8 13 18 19 6 7 6 7 3 14 3 14 2 8 2 8 10 15 10 15 11 16 11 16 11 20 11 20 10 21 10 21 22 23 24 22 23 24 22 23 24 8 21 8 21 1 25 26 1 25 26 -174.8585 5.6757 176.8869 -63.3285 56.9732 178.2825 -2.1406 2.4679 -177.9552 2.6732 179.8095 178.2729 -4.5909 0.1742 179.6673 -179.4263 0.0668 -179.641 0.5153 -0.0689 -179.9126 179.4018 -0.4409 -0.0237 -179.8664 0.0297 -179.9376 179.8738 -0.0935 -0.0173 -179.9964 179.8284 -0.1506 179.9137 -59.5948 59.3742 63.554 -175.9545 -56.9855 -63.342 57.1495 176.1185 0.0147 179.9936 179.9816 -0.0395 -134.5472 103.4091 -14.6624 48.2103 -73.8333 168.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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= 6328 NPrTT= 31704 LenC2= 5772 LenP2D= 19090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.56D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00563 0.00816 0.01259 0.01496 0.01727 0.01744 0.01850 0.01882 0.01982 0.02082 0.02093 0.02107 0.02122 0.02144 0.02159 0.03740 0.05453 0.05654 0.05756 0.05794 0.06694 0.06725 0.11057 0.13257 0.13499 0.15472 0.15940 0.16000 0.16000 0.16002 0.16007 0.16017 0.16058 0.16172 0.18265 0.22002 0.22316 0.22433 0.22814 0.24030 0.24500 0.25114 0.25631 0.25653 0.28751 0.30967 0.32049 0.32434 0.32708 0.33275 0.33296 0.33768 0.33799 0.34085 0.34349 0.34925 0.34954 0.35418 0.36800 0.38730 0.40736 0.41514 0.42729 0.43001 0.45429 0.45789 0.46368 0.47154 0.48849 0.52289 0.88399 RFO step: Lambda=-1.41848658D-07. 1 2 0.00054842 0.00000083 0.00000046 0.00000042 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 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 3.58905 2.65807 2.78970 2.40310 2.68512 2.59310 1.94542 2.70246 2.67177 2.66215 2.67316 2.06290 2.67607 2.06691 2.88364 2.09547 2.09552 2.66571 2.06892 2.06956 2.89577 2.08814 2.08484 2.08482 2.07847 2.07837 2.06845 2.23012 2.00169 2.05138 2.01963 2.17762 2.08594 1.98978 2.18817 2.10523 2.08793 2.07641 2.11885 2.08355 2.10706 2.09257 1.86577 1.90332 1.90348 1.94586 1.94574 1.89876 2.10505 2.08173 2.09641 2.09867 2.08436 2.10015 2.20497 2.02425 2.05397 1.91870 1.93291 1.93329 1.89275 1.89290 1.89225 2.02273 1.84795 1.84823 1.91022 1.91041 1.92188 3.14051 -0.00061 -3.13998 -1.03402 1.03730 -3.13927 0.00157 0.00142 -3.14092 -0.00094 3.13883 3.14158 -0.00184 0.00022 3.14136 -3.14066 0.00047 -3.14110 0.00013 -0.00028 3.14094 3.14068 -0.00125 -0.00040 3.14085 0.00002 -3.14159 -3.14119 0.00038 0.00013 3.14154 -3.14112 0.00029 -3.13791 -1.04662 1.05356 1.06666 -3.12524 -1.02506 -1.05917 1.03212 3.13230 0.00005 -3.14135 -3.14152 0.00026 -3.13780 1.05795 -1.04986 0.00542 -2.08201 2.09336 -0.00008 0.00016 -0.00002 0.00011 -0.00002 -0.00003 0.00001 -0.00007 0.00005 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00003 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00022 0.00016 -0.00003 0.00014 -0.00002 -0.00001 0.00004 -0.00005 0.00006 -0.00004 -0.00010 0.00001 -0.00007 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00003 -0.00005 -0.00005 -0.00004 -0.00002 -0.00012 0.00005 0.00002 -0.00007 0.00012 -0.00009 -0.00003 -0.00006 0.00002 0.00003 0.00000 -0.00011 0.00012 -0.00002 0.00000 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00007 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00010 -0.00007 0.00017 -0.00017 0.00002 0.00003 0.00002 0.00001 0.00010 -0.00001 -0.00003 -0.00010 -0.00006 -0.00005 0.00027 -0.00034 -0.00036 0.00025 0.00028 0.00022 0.00030 0.00027 0.00021 0.00018 -0.00014 -0.00054 -0.00004 -0.00044 -0.00010 -0.00008 -0.00007 -0.00005 0.00009 0.00010 0.00006 0.00007 0.00003 0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00001 -0.00006 0.00010 -0.00004 -0.00012 0.00004 0.00006 -0.00001 0.00015 -0.00002 0.00005 -0.00004 0.00002 -0.00057 -0.00048 -0.00075 -0.00021 -0.00012 -0.00039 -0.00034 0.00027 -0.00005 0.00005 -0.00005 -0.00007 -0.00001 -0.00017 0.00009 0.00005 -0.00002 0.00002 0.00002 -0.00003 0.00004 0.00000 0.00000 0.00005 0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00013 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00021 0.00014 0.00007 -0.00001 -0.00013 0.00014 -0.00005 0.00007 -0.00002 0.00003 0.00003 0.00010 -0.00006 -0.00014 0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00005 -0.00004 -0.00011 -0.00002 0.00013 0.00009 -0.00001 0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00013 0.00021 -0.00016 -0.00001 -0.00014 -0.00077 -0.00108 0.00097 0.00094 0.00106 0.00009 0.00014 -0.00019 -0.00015 -0.00053 0.00017 -0.00024 0.00046 -0.00029 0.00001 -0.00033 -0.00004 0.00002 -0.00016 0.00006 -0.00011 0.00035 0.00030 0.00002 -0.00002 -0.00008 -0.00012 0.00011 0.00007 -0.00003 0.00012 0.00001 0.00016 0.00007 0.00006 0.00005 0.00005 0.00003 0.00002 0.00014 0.00013 0.00012 0.00006 -0.00010 0.00010 -0.00006 0.00076 0.00073 0.00101 0.00012 0.00009 0.00038 -0.00056 0.00043 -0.00008 0.00019 -0.00008 -0.00008 0.00003 -0.00023 0.00015 0.00001 -0.00012 0.00003 -0.00005 -0.00005 0.00006 0.00001 0.00001 0.00003 0.00000 0.00000 0.00011 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00004 -0.00009 0.00009 -0.00005 -0.00004 -0.00027 0.00016 0.00011 -0.00002 -0.00024 0.00026 -0.00007 0.00007 0.00000 0.00008 0.00006 0.00013 -0.00007 -0.00016 -0.00003 0.00002 0.00008 -0.00009 0.00001 0.00003 -0.00004 -0.00021 -0.00009 0.00030 -0.00008 0.00002 0.00003 -0.00004 -0.00003 0.00009 -0.00003 0.00010 0.00011 -0.00022 -0.00007 0.00013 -0.00111 -0.00144 0.00122 0.00122 0.00129 0.00039 0.00041 0.00002 0.00003 -0.00067 -0.00036 -0.00028 0.00002 -0.00038 -0.00007 -0.00040 -0.00009 0.00011 -0.00006 0.00012 -0.00004 0.00037 0.00034 0.00003 -0.00001 -0.00010 -0.00012 0.00007 0.00005 0.00000 0.00009 0.00003 0.00012 0.00009 0.00000 0.00015 0.00000 -0.00008 0.00007 0.00020 0.00012 0.00026 0.00004 -0.00005 0.00006 -0.00003 0.00018 0.00024 0.00026 -0.00009 -0.00003 -0.00001 3.58849 2.65850 2.78962 2.40329 2.68504 2.59302 1.94545 2.70223 2.67191 2.66217 2.67304 2.06293 2.67602 2.06685 2.88371 2.09548 2.09554 2.66574 2.06891 2.06956 2.89587 2.08817 2.08481 2.08479 2.07844 2.07837 2.06846 2.23017 2.00173 2.05128 2.01972 2.17756 2.08590 1.98951 2.18833 2.10534 2.08791 2.07617 2.11911 2.08348 2.10713 2.09258 1.86585 1.90338 1.90360 1.94579 1.94558 1.89873 2.10506 2.08180 2.09632 2.09868 2.08439 2.10011 2.20476 2.02416 2.05427 1.91863 1.93293 1.93332 1.89271 1.89287 1.89234 2.02270 1.84804 1.84834 1.91000 1.91035 1.92201 3.13939 -0.00205 -3.13876 -1.03279 1.03858 -3.13888 0.00198 0.00144 -3.14089 -0.00161 3.13847 3.14129 -0.00181 -0.00016 3.14128 -3.14106 0.00039 -3.14099 0.00007 -0.00016 3.14090 3.14106 -0.00091 -0.00037 3.14084 -0.00008 3.14148 -3.14112 0.00043 0.00013 -3.14156 -3.14109 0.00041 -3.13782 -1.04662 1.05371 1.06666 -3.12532 -1.02499 -1.05897 1.03224 3.13256 0.00010 -3.14140 -3.14146 0.00023 -3.13762 1.05819 -1.04960 0.00533 -2.08204 2.09335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000025 0.002577 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829208e-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 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 6 9 12 5 12 17 6 7 8 10 15 11 16 13 18 19 11 20 21 14 22 23 24 25 26 1.8992 1.4066 1.4762 1.2717 1.4209 1.3722 1.0295 1.4301 1.4138 1.4088 1.4146 1.0916 1.4161 1.0938 1.526 1.1089 1.1089 1.4106 1.0948 1.0952 1.5324 1.105 1.1033 1.1032 1.0999 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 5 5 12 4 4 6 2 2 5 5 5 10 6 6 11 2 2 2 13 13 18 7 7 11 8 8 10 3 3 4 9 9 9 22 22 23 1 1 1 12 12 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 12 17 17 6 7 7 5 8 8 10 15 15 11 16 16 13 18 19 18 19 19 11 20 20 10 21 21 4 14 14 22 23 24 23 24 24 12 25 26 25 26 26 118.5134 127.7762 114.6886 117.5352 115.7162 124.7682 119.5156 114.0061 125.3729 120.621 119.6294 118.9694 121.4012 119.3785 120.7258 119.8956 106.9006 109.0524 109.0612 111.4896 111.4827 108.7909 120.6103 119.2743 120.1153 120.2452 119.4251 120.3298 126.3354 115.9808 117.6838 109.9337 110.7477 110.7694 108.4464 108.4551 108.4177 115.8937 105.8796 105.8956 109.4477 109.4587 110.1157 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 9 9 6 6 6 12 12 17 17 5 5 17 17 4 4 7 7 4 4 6 6 2 2 5 5 5 5 15 15 6 6 16 16 2 2 2 18 18 18 19 19 19 7 7 20 20 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 9 9 9 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 5 8 13 18 19 6 7 6 7 3 14 3 14 2 8 2 8 10 15 10 15 11 16 11 16 11 20 11 20 10 21 10 21 22 23 24 22 23 24 22 23 24 8 21 8 21 1 25 26 1 25 179.9377 -0.0348 -179.9077 -59.2448 59.4327 -179.8669 0.0899 0.0815 -179.9617 -0.0538 179.842 179.9991 -0.1051 0.0125 179.9864 -179.9467 0.0272 -179.9715 0.0074 -0.0162 179.9627 179.9479 -0.0718 -0.0228 179.9575 0.0013 180.0002 -179.977 0.0218 0.0077 -180.003 -179.9728 0.0165 -179.7887 -59.9668 60.3647 61.1151 -179.0629 -58.7315 -60.6859 59.1361 179.4675 0.003 -179.9861 -179.9958 0.0151 -179.7828 60.6161 -60.1524 0.3106 -119.2905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605048 0.000000 3.748698 4.876548 0.000000 3.033418 2.630989 2.308685 0.000000 4.376467 2.344871 2.902234 1.431635 0.000000 5.083605 1.378950 4.316655 2.446520 1.431555 0.000000 5.336116 3.632252 2.810875 2.496984 1.396206 2.431365 0.000000 6.437183 2.465835 5.295279 3.736514 2.459521 1.391727 2.820402 0.000000 5.731240 1.465004 6.335557 4.089165 3.702756 2.438975 4.865083 2.888199 0.000000 6.640085 4.157674 4.159554 3.764976 2.425143 2.784484 1.403207 2.427085 5.094184 0.000000 7.106721 3.713428 5.219859 4.242522 2.812882 2.408530 2.428571 1.404064 4.289757 1.391346 0.000000 2.729129 4.017515 1.217283 1.394580 2.506334 3.764912 3.011722 4.957752 5.468545 4.412284 5.208827 0.000000 5.448297 2.332561 6.898598 4.592692 4.650293 3.643262 5.961512 4.352443 1.515360 6.412314 5.740015 5.856043 0.000000 1.771394 4.764730 2.386970 2.464453 3.835375 4.891149 4.521462 6.200898 6.118406 5.915698 6.625416 1.523908 6.136356 0.000000 5.280443 4.509532 2.102424 2.757715 2.165891 3.434272 1.097446 3.917769 5.831865 2.169164 3.418734 2.723738 6.813283 4.226668 0.000000 7.131767 2.770387 6.331808 4.611453 3.451019 2.165809 3.905291 1.085012 2.604168 3.404432 2.156845 5.906308 4.117410 7.054984 5.002584 0.000000 2.671992 2.159486 3.214736 1.029471 2.083621 2.543504 3.370811 3.933171 3.522127 4.508585 4.729516 2.109409 3.751804 2.608224 3.763665 4.627370 0.000000 6.556201 2.090025 6.792253 4.621774 4.067150 2.733026 5.092585 2.839332 1.103514 5.138041 4.194516 6.003676 2.195276 6.734342 6.103678 2.345108 4.160297 0.000000 6.146931 2.094291 6.686968 4.544658 3.992224 2.693023 5.010856 2.827406 1.103518 5.072005 4.158502 5.903426 2.195040 6.645569 6.010530 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-0.00566 -0.02633 -0.00396 -0.00892 -0.01548 -0.00263 -0.03943 -0.00209 -0.03898 0.10101 -0.05736 -0.00280 -0.02601 0.05347 -0.00304 -0.01327 0.01090 0.00926 0.01127 -0.01242 -0.00335 -0.02662 0.04426 0.16537 -0.00419 0.03404 0.04619 0.09560 -0.01611 -0.01810 -0.03871 0.25363 -0.43401 0.44134 0.82189 0.34310 -0.14605 -0.44097 0.48016 -1.14406 -0.05440 -0.61327 -0.99964 -0.01701 0.20882 -0.25848 -0.22264 -0.17238 0.06994 -0.49242 0.01573 -0.13170 0.26404 0.17922 -0.05586 0.11798 0.55244 -0.18406 0.24492 -0.25515 0.88271 0.44871 -0.89275 -0.19076 -0.20828 -0.18772 0.25671 -0.16592 -0.00917 0.12178 -0.11714 0.13453 0.26375 0.19656 0.43301 -0.25684 0.25710 -0.22656 -0.32789 -0.34110 0.08722 0.19207 0.48561 0.04715 0.20921 0.24713 0.04415 -0.00719 0.16262 -0.10527 -0.76206 -0.34244 -0.33992 -0.19863 0.44415 -0.89669 -0.55577 0.02767 -0.86302 0.12114 1.27227 -0.15835 -0.23059 -0.20608 0.28298 -0.13248 0.67670 -1.01143 1.15650 -0.38045 -1.16187 0.02875 0.28625 -1.10499 -0.26181 -0.62784 0.38221 -0.16693 -0.12591 0.33620 0.05859 0.00029 0.10679 -0.27042 -0.05411 -0.14187 -0.03363 -0.03088 0.01698 -0.03337 -0.07248 -0.00873 -0.02206 -0.13749 0.00319 0.00002 0.00807 0.01140 0.00284 0.01495 -0.03468 -0.00588 0.00399 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74382 1.22406 0.97368 1.01216 1.08283 0.92092 1.80222 1.79216 1.79432 0.22755 0.22806 0.22791 0.91438 0.79011 0.81777 0.96088 0.72844 0.76082 1.13226 0.85942 0.93719 0.90382 1.12564 1.01928 1.31178 0.32896 0.20836 0.47721 1.13243 0.85925 0.97115 0.84113 1.30555 1.09189 1.01743 0.41703 0.21178 0.37291 1.15913 0.83114 0.82202 0.74641 0.96197 1.00488 1.15398 0.08712 0.19953 0.47581 1.17431 0.81402 0.76001 0.32126 0.83624 0.91915 0.84117 -0.06689 -0.08300 0.21114 1.17435 0.81390 0.77224 0.27745 0.96221 0.76514 0.84165 -0.01208 -0.01571 0.20666 1.17433 0.81405 0.75185 0.54109 0.97108 0.90516 0.76138 0.11725 0.04407 0.23487 1.17427 0.81413 0.74688 0.50683 0.92391 0.92690 0.81210 0.12862 0.02455 0.28474 1.17441 0.81417 0.75082 0.60615 0.76486 0.85311 0.96983 0.07561 0.05130 0.17934 1.17435 0.81412 0.75151 0.52961 0.91457 0.94329 0.77325 -0.04575 0.14892 0.24929 1.17437 0.81412 0.75265 0.52505 0.94138 0.91581 0.76724 0.08419 0.02598 0.24381 1.17446 0.81417 0.79096 0.20622 0.86898 0.88912 0.75812 0.06350 0.00025 0.15467 1.17419 0.81431 0.72599 0.68624 0.92431 0.86843 0.93908 0.21272 0.12398 0.22920 1.17431 0.81404 0.72524 0.85664 0.94990 0.82599 0.88643 0.22701 0.12282 0.17872 0.50308 0.18826 0.51996 0.23041 0.47920 0.17344 0.51651 0.26894 0.51584 0.26635 0.51848 0.25061 0.51904 0.25369 0.51101 0.27434 0.50967 0.25414 0.51005 0.25702 0.50384 0.21530 0.49964 0.20401 -3.0202 -2.8239 0.9615 4.2450 -80.2832 -86.2174 -91.8713 0.4031 4.1519 -2.7771 5.8408 -0.0934 -5.7474 0.4031 4.1519 -2.7771 -68.5055 87.4305 -7.8528 -51.0108 5.5929 9.9988 -7.2187 19.1407 -1.5993 -8.2328 -2689.6451 -1929.5251 -174.0437 137.9285 102.6460 186.4009 -58.4319 65.8087 -57.2430 -832.9677 -517.2363 -378.9885 -50.6495 28.8615 57.1950 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 0 201.56549999999993 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220325 0.000000 4.080688 4.943778 0.000000 3.039625 2.618885 2.359649 0.000000 4.405012 2.379149 2.997725 1.420903 0.000000 4.915683 1.406590 4.399170 2.414028 1.430081 0.000000 5.537660 3.689243 2.951303 2.511795 1.413838 2.456886 0.000000 6.323967 2.501455 5.414486 3.721986 2.466179 1.408752 2.844236 0.000000 5.289398 1.476243 6.419309 4.092340 3.745843 2.477953 4.931241 2.930579 0.000000 6.816796 4.219534 4.320291 3.780405 2.444891 2.817770 1.414575 2.451057 5.163088 0.000000 7.150994 3.765903 5.376458 4.249421 2.831889 2.438714 2.454193 1.416116 4.345306 1.410634 0.000000 2.914998 3.970825 1.271665 1.372209 2.508129 3.733281 3.068704 4.958225 5.435012 4.476909 5.252738 0.000000 4.955539 2.411972 7.052620 4.702670 4.776116 3.739449 6.100880 4.424383 1.525958 6.534956 5.829918 5.910293 0.000000 1.899243 4.713490 2.381723 2.486957 3.857462 4.868989 4.589414 6.206775 6.071341 5.989282 6.675820 1.532374 6.174526 0.000000 5.584870 4.543342 2.242824 2.761010 2.164644 3.441679 1.091639 3.935776 5.878699 2.191311 3.450130 2.792021 6.938781 4.302263 0.000000 6.927133 2.789525 6.448484 4.594145 3.461386 2.180690 3.937969 1.093759 2.625570 3.440017 2.178461 5.896915 4.143675 7.044314 5.029529 0.000000 2.437622 2.115210 3.243660 1.029470 2.073822 2.496524 3.384814 3.903849 3.499642 4.518176 4.724335 2.061282 3.849805 2.598288 3.766563 4.589213 0.000000 5.975573 2.116037 6.846852 4.598615 4.079319 2.756763 5.122584 2.871264 1.108873 5.173848 4.226727 5.941709 2.190408 6.666670 6.113105 2.381000 4.113945 0.000000 5.973987 2.116172 6.849428 4.599553 4.080922 2.758239 5.125021 2.873516 1.108904 5.176802 4.229626 5.943465 2.190344 6.668617 6.115632 2.382397 4.113639 1.803174 0.000000 7.707802 5.313835 4.761618 4.675341 3.433146 3.912593 2.171238 3.443383 6.238192 1.094824 2.176765 5.166336 7.625633 6.698645 2.518815 4.344181 5.495731 6.205109 6.208313 0.000000 8.228500 4.666525 6.396277 5.344231 3.927054 3.428730 3.446890 2.174539 5.005521 2.179341 1.095165 6.334843 6.527421 7.768418 4.358575 2.499313 5.795473 4.757824 4.760772 2.512986 0.000000 5.981421 3.383231 8.141995 5.786429 5.761894 4.608525 7.035037 5.060603 2.167788 7.330715 6.475295 7.011138 1.104995 7.268112 7.925036 4.561675 4.951874 2.537563 2.534709 8.405591 7.042849 0.000000 4.514482 2.665386 6.889571 4.605190 4.866796 4.007277 6.223112 4.842519 2.176809 6.783891 6.203303 5.711324 1.103252 5.832170 6.980518 4.686541 3.698461 3.107101 2.536282 7.870635 6.964145 1.791553 0.000000 4.523530 2.668996 6.892953 4.610045 4.869892 4.009367 6.225124 4.842586 2.177071 6.784483 6.202983 5.715723 1.103238 5.836724 6.982891 4.685783 3.705058 2.534152 3.107279 7.870900 6.962974 1.791639 1.789804 0.000000 2.441308 5.414365 2.692436 3.196408 4.492631 5.539545 5.106509 6.845724 6.755124 6.500412 7.252683 2.163380 6.829016 1.099877 4.715768 7.697144 3.348755 7.229830 7.454118 7.143024 8.333073 7.909641 6.590809 6.344804 0.000000 2.441505 5.422885 2.689482 3.200381 4.497320 5.546594 5.109344 6.852908 6.765067 6.504276 7.258512 2.163483 6.839969 1.099827 4.716159 7.705157 3.354180 7.460936 7.242677 7.145814 8.339079 7.920221 6.352759 6.605291 1.803165 0.000000 0.6699970 0.4506498 0.2708412 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= 169 169 169 169 169 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 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= 6328 NPrTT= 31704 LenC2= 5765 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.39876017740 -1052.28231359186 0.116446585532 -1052.55797980121 -0.275666209348 -1052.61624304313 -0.058263241914 -1052.67396367454 -0.057720631414 -1052.67779542649 -0.003831751945 -1052.67819817602 -0.000402749536 -1052.67829083325 -0.000092657228 -1052.67829681407 -0.000005980826 -1052.67839050597 -0.000093691896 -1052.67839051717 -0.000000011199 -1052.67839069517 -0.000000178001 -1052.67839078043 -0.000000085256 -1052.67839080121 -0.000000020785 -1052.67839080272 -0.000000001511 -1052.67839080284 -0.000000000121 -1052.67839080284 0.000000000002 -1052.67839080285 -0.000000000003 -1052.67839080 18 1.049162331530e+03 -4.407246590258e+03 1.339853539615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18823122e+00 -1.11099523e+00 3.78268172e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005431452 -0.037547014 -0.026862659 0.003553047 -0.009184947 -0.000014505 0.024499010 0.066373331 -0.000736951 -0.006837391 0.002756015 -0.001033567 0.004735907 -0.010571542 0.001592914 0.016578666 0.005188186 0.001258582 0.012948002 0.014655088 -0.000140723 -0.005535406 0.000605454 -0.000506697 0.009594145 -0.002799908 0.001894661 0.002794868 0.008490355 -0.000325930 -0.011802087 0.004359456 -0.000694464 -0.025344340 -0.057201995 0.004993236 -0.003259795 -0.009189622 -0.000510662 0.020350693 0.024920089 0.025899610 -0.004487967 -0.003791895 0.000081562 -0.004848514 -0.003363100 -0.000140182 0.001567475 0.003232797 -0.000921833 -0.004837915 -0.001550829 0.000245716 -0.004171884 -0.000949836 -0.001227587 0.000075533 0.003977484 -0.000144198 -0.003680385 0.002364424 -0.000212407 -0.004806867 -0.003488703 -0.000433638 0.000563729 0.001522835 -0.003725006 -0.000132689 0.001369046 0.003988467 -0.002249962 0.000492445 -0.003059292 -0.009834423 -0.000667616 0.000735552 0.066373331 0.013682335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.69458306089 -1052.69465801011 -0.000074949222 -1052.69465269019 0.000005319917 -1052.69465892338 -0.000006233189 -1052.69466062219 -0.000001698809 -1052.69466072510 -0.000000102906 -1052.69466077765 -0.000000052555 -1052.69466087494 -0.000000097288 -1052.69466091051 -0.000000035573 -1052.69466091092 -0.000000000403 -1052.69466091100 -0.000000000088 -1052.69466091097 0.000000000037 -1052.69466091 12 1.048517361013e+03 -4.388516346251e+03 1.330840641466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703903 -18.804706 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5.047034 5.433068 16.519529 16.568763 16.519583 34.782283 57.409569 57.408524 57.403601 57.407113 57.384994 57.405601 57.382947 57.395123 57.398365 57.382093 80.072385 105.845999 105.841602 561.769299 1.048517361013D+03 PT1532.700S 2017-11-30T20:16:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.002068 -0.303912 -0.220562 -0.441983 0.272597 0.214193 -0.315130 -0.342946 -0.239618 -0.253162 -0.244594 0.279549 -0.698447 -0.761094 0.308665 0.249631 0.347356 0.214558 0.217807 0.230905 0.227268 0.214652 0.236191 0.232936 0.280865 0.296347 0.00000 -9.97295 -9.97107 -9.96904 -9.95693 -9.91356 -9.91005 -9.90477 -9.90427 -9.90286 -9.18252 -7.00807 -6.99515 -6.99418 -0.98109 -0.96196 -0.87111 -0.78543 -0.77164 -0.71724 -0.68958 -0.66885 -0.64844 -0.59859 -0.57846 -0.54457 -0.52010 -0.50404 -0.47640 -0.44240 -0.44187 -0.43716 -0.41668 -0.41398 -0.39164 -0.37868 -0.37829 -0.36655 -0.35750 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-0.00971 0.00362 -0.00199 0.00952 0.00937 0.00312 0.00987 -0.00356 0.00360 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.97421 1.01177 1.08391 0.92658 1.79960 1.78434 1.80332 0.22787 0.22921 0.22783 0.87905 0.68363 0.92460 0.92644 0.63814 0.99161 1.13229 0.85942 0.93761 0.91284 1.12379 1.00056 1.31463 0.33770 0.21771 0.48161 1.13254 0.85917 0.97464 0.86652 1.26661 1.05967 1.04453 0.41493 0.24539 0.39190 1.15911 0.83113 0.82528 0.73078 0.97056 1.02288 1.13725 0.07432 0.21132 0.46495 1.17432 0.81404 0.75989 0.33306 0.83307 0.91751 0.84245 -0.08264 -0.09603 0.21319 1.17440 0.81391 0.76988 0.31590 0.95779 0.75228 0.83719 -0.01609 -0.01927 0.20973 1.17436 0.81407 0.75293 0.54603 0.96541 0.89690 0.76071 0.12029 0.05577 0.23589 1.17431 0.81415 0.74702 0.52222 0.91713 0.92073 0.80337 0.12118 0.02369 0.28406 1.17443 0.81420 0.74847 0.60779 0.76045 0.84872 0.96744 0.08622 0.05187 0.17605 1.17439 0.81415 0.75206 0.53889 0.90505 0.93943 0.76791 -0.04801 0.14269 0.25119 1.17440 0.81414 0.75283 0.53858 0.93488 0.90863 0.76204 0.08660 0.02707 0.24589 1.17451 0.81421 0.79135 0.22510 0.86767 0.87474 0.74998 0.11025 -0.00868 0.15936 1.17421 0.81433 0.72502 0.69283 0.92398 0.85820 0.93870 0.20393 0.11847 0.23422 1.17448 0.81398 0.73569 0.83626 0.91612 0.68658 0.99056 0.19681 0.05516 0.26484 0.50607 0.18762 0.51610 0.23857 0.47407 0.16125 0.51442 0.27227 0.51441 0.27232 0.51528 0.25571 0.51567 0.25807 0.50715 0.28102 0.50809 0.25781 0.50814 0.25782 0.50458 0.20066 0.50457 0.20064 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 O O N C C C C C C C C C C H H H H H H H H H H H H -0.079982 -0.318156 -0.255890 -0.427583 0.291134 0.204282 -0.322347 -0.327848 -0.235645 -0.237744 -0.245067 0.241512 -0.683898 -0.670479 0.306308 0.245332 0.364683 0.213315 0.213277 0.229007 0.226258 0.211833 0.234106 0.234044 0.294758 0.294789 0.00000 -1.32827121e+00 -8.60941189e-01 -7.43502417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3761 -2.1883 -0.1890 4.0277 -79.5130 -88.2387 -91.8999 0.8526 0.1180 -0.3122 7.0375 -1.6882 -5.3493 0.8526 0.1180 -0.3122 -58.7391 106.8543 -45.7005 -59.8994 5.9200 -16.0438 -2.1507 24.0489 -17.3470 -1.4546 -2549.7654 -2154.9876 -136.2047 130.9246 -67.7083 230.0357 21.3675 -67.7441 11.9267 -862.6787 -477.5987 -418.9362 -3.2270 -32.6823 66.8752 0 -1052.6946609 8.939E-9 4.962E-5 5.2322398,-1.2551337,-3.977106,0.633918,0.0877004,-0.2321271 C01 [X(C10H12Cl1N1O2)] -1.3282712 -0.8609412 -0.0743502 @ 0.000029198 0.000076568 0.000004172 0.000011008 -0.000157981 -0.000047434 0.000032512 0.000107055 -0.000023321 0.000000686 0.000085765 -0.000011892 -0.000032200 -0.000127243 0.000010245 0.000018396 0.000218378 0.000041515 -0.000056842 0.000096431 -0.000015224 -0.000025702 0.000001938 -0.000010999 0.000043687 0.000043302 0.000022070 0.000048329 -0.000026173 0.000003931 -0.000010441 -0.000024795 -0.000013323 -0.000090578 -0.000172604 0.000049164 0.000009905 -0.000014130 0.000002974 0.000019611 -0.000070995 -0.000012740 0.000017895 -0.000019049 0.000002611 0.000012506 0.000011705 0.000001327 0.000006504 -0.000009107 -0.000003982 -0.000003448 -0.000004438 -0.000001894 -0.000003632 -0.000020255 -0.000002897 -0.000014828 -0.000001963 -0.000002193 0.000001251 0.000003372 0.000000859 0.000001388 -0.000009776 -0.000000466 -0.000004502 -0.000001490 0.000004150 -0.000004992 -0.000001353 -0.000002033 -0.000010329 0.000009138 0.000005359 0.000004617 0.000007700 0.000000022 201.56549999999993 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000222372 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-648.inp" -scrdir="/scratch/" chk=000222372-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222372 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000045 0.015800 0.003868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.341487e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.4637436354 172 396 172 56 56 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 0 201.56549999999993 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220325 0.000000 4.080688 4.943777 0.000000 3.039625 2.618884 2.359648 0.000000 4.405011 2.379149 2.997724 1.420903 0.000000 4.915682 1.406589 4.399170 2.414028 1.430081 0.000000 5.537659 3.689243 2.951303 2.511795 1.413838 2.456887 0.000000 6.323966 2.501455 5.414485 3.721986 2.466179 1.408752 2.844236 0.000000 5.289398 1.476244 6.419309 4.092340 3.745843 2.477953 4.931241 2.930579 0.000000 6.816795 4.219533 4.320291 3.780404 2.444891 2.817770 1.414575 2.451057 5.163087 0.000000 7.150994 3.765903 5.376458 4.249420 2.831889 2.438715 2.454192 1.416116 4.345306 1.410633 0.000000 2.914998 3.970824 1.271665 1.372209 2.508128 3.733280 3.068703 4.958224 5.435012 4.476908 5.252738 0.000000 4.955539 2.411972 7.052620 4.702671 4.776116 3.739449 6.100881 4.424383 1.525958 6.534956 5.829919 5.910293 0.000000 1.899242 4.713490 2.381723 2.486957 3.857462 4.868989 4.589414 6.206775 6.071341 5.989283 6.675820 1.532374 6.174527 0.000000 5.584869 4.543342 2.242824 2.761009 2.164644 3.441679 1.091639 3.935776 5.878699 2.191311 3.450130 2.792020 6.938781 4.302262 0.000000 6.927133 2.789525 6.448484 4.594145 3.461386 2.180691 3.937969 1.093759 2.625570 3.440017 2.178461 5.896915 4.143676 7.044314 5.029529 0.000000 2.437621 2.115210 3.243659 1.029470 2.073822 2.496524 3.384814 3.903849 3.499642 4.518176 4.724335 2.061281 3.849805 2.598287 3.766562 4.589214 0.000000 5.975573 2.116038 6.846852 4.598615 4.079319 2.756763 5.122584 2.871264 1.108874 5.173848 4.226728 5.941709 2.190407 6.666670 6.113105 2.381000 4.113946 0.000000 5.973987 2.116172 6.849428 4.599553 4.080922 2.758239 5.125021 2.873516 1.108904 5.176801 4.229626 5.943466 2.190344 6.668617 6.115632 2.382397 4.113640 1.803174 0.000000 7.707802 5.313834 4.761618 4.675341 3.433146 3.912594 2.171238 3.443383 6.238192 1.094824 2.176764 5.166335 7.625633 6.698646 2.518816 4.344181 5.495731 6.205110 6.208313 0.000000 8.228500 4.666525 6.396277 5.344231 3.927055 3.428731 3.446890 2.174540 5.005522 2.179341 1.095166 6.334842 6.527422 7.768419 4.358576 2.499314 5.795474 4.757825 4.760773 2.512987 0.000000 5.981421 3.383232 8.141995 5.786429 5.761894 4.608524 7.035037 5.060603 2.167788 7.330715 6.475295 7.011138 1.104994 7.268112 7.925036 4.561675 4.951874 2.537563 2.534709 8.405591 7.042850 0.000000 4.514481 2.665386 6.889571 4.605190 4.866796 4.007276 6.223112 4.842519 2.176808 6.783890 6.203303 5.711324 1.103253 5.832170 6.980518 4.686541 3.698462 3.107101 2.536282 7.870634 6.964145 1.791553 0.000000 4.523529 2.668997 6.892952 4.610045 4.869892 4.009367 6.225124 4.842587 2.177072 6.784483 6.202983 5.715722 1.103238 5.836723 6.982891 4.685784 3.705058 2.534152 3.107280 7.870900 6.962975 1.791640 1.789804 0.000000 2.441308 5.414364 2.692436 3.196408 4.492631 5.539544 5.106509 6.845723 6.755123 6.500412 7.252683 2.163380 6.829016 1.099877 4.715767 7.697144 3.348754 7.229830 7.454118 7.143024 8.333073 7.909641 6.590809 6.344803 0.000000 2.441505 5.422884 2.689481 3.200380 4.497320 5.546594 5.109344 6.852907 6.765067 6.504275 7.258511 2.163483 6.839969 1.099827 4.716158 7.705157 3.354179 7.460936 7.242677 7.145813 8.339079 7.920221 6.352758 6.605291 1.803165 0.000000 C10H12ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:13,9,10,11,7,8,14,5,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClOO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s2;s7;s8s10;s3s4;s9;s1s12;s7;s8;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6699970 0.4506498 0.2708412 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= 6328 NPrTT= 31704 LenC2= 5765 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.41976987751 -1052.05020486989 0.369565007624 -1052.48859525852 -0.438390388633 -1052.66950397092 -0.180908712393 -1052.68136343181 -0.011859460897 -1052.69369750804 -0.012334076224 -1052.69437621685 -0.000678708810 -1052.69452111578 -0.000144898934 -1052.69455729968 -0.000036183898 -1052.69456350699 -0.000006207308 -1052.69471993572 -0.000156428731 -1052.69471992040 0.000000015319 -1052.69472007935 -0.000000158951 -1052.69472017325 -0.000000093900 -1052.69472018522 -0.000000011967 -1052.69472018593 -0.000000000710 -1052.69472018603 -0.000000000102 -1052.69472018604 -0.000000000006 -1052.69472018603 0.000000000004 -1052.69472019 19 1.048517055475e+03 -4.388515750881e+03 1.330840231585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 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= 8.02D-15 1.23D-09 XBig12= 3.53D+02 1.37D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 1.57D+02 2.86D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 8.36D-01 1.26D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 8.94D-04 6.18D-03. 57 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 2.44D-07 4.30D-05. 10 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 2.22D-11 6.49D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 3.59D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.279 -4.363 166.511 -0.039 -0.067 65.052 306.709 2.803 329.420 -0.052 -0.248 98.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.400S 2017-11-30T20:21:24.000+01:00 -100.70391 -18.80473 -18.75013 -14.04746 -10.01959 -9.97295 -9.97108 -9.96904 -9.95693 -9.91357 -9.91006 -9.90478 -9.90427 -9.90286 -9.18252 -7.00808 -6.99515 -6.99418 -0.98110 -0.96196 -0.87111 -0.78543 -0.77164 -0.71724 -0.68958 -0.66886 -0.64845 -0.59860 -0.57846 -0.54457 -0.52010 -0.50404 -0.47640 -0.44240 -0.44187 -0.43716 -0.41669 -0.41399 -0.39165 -0.37869 -0.37830 -0.36655 -0.35751 -0.35640 -0.34812 -0.33651 -0.32510 -0.31776 -0.29508 -0.28272 -0.27953 -0.27694 -0.26282 -0.21758 -0.21723 -0.19115 -0.05900 -0.04332 -0.03188 -0.00577 0.03510 0.07504 0.08276 0.08956 0.10821 0.11169 0.11466 0.13365 0.13777 0.14644 0.15320 0.15623 0.16880 0.17351 0.17534 0.17640 0.18567 0.19091 0.19464 0.23419 0.24315 0.24711 0.25148 0.25920 0.26080 0.27680 0.27876 0.28246 0.28785 0.29847 0.30696 0.30856 0.32579 0.34874 0.35673 0.35735 0.37577 0.37928 0.38697 0.39146 0.39441 0.40315 0.41965 0.43524 0.44550 0.44578 0.46295 0.49458 0.50751 0.51451 0.52278 0.57271 0.58488 0.60147 0.61318 0.61750 0.64986 0.65782 0.65951 0.69253 0.71022 0.74171 0.76554 0.79458 0.81464 0.82647 0.83760 0.84845 0.88419 0.89400 0.91106 0.92397 0.95087 0.97363 1.00293 1.01558 1.03164 1.05909 1.06599 1.06659 1.07156 1.09965 1.10989 1.16451 1.18144 1.23295 1.23846 1.27114 1.31405 1.33265 1.43118 1.49770 1.67140 1.78900 5.88508 5.90780 5.92516 8.69240 22.27858 22.39516 22.49020 22.54305 22.56864 22.58362 22.61655 22.66202 22.67624 22.77269 31.49546 41.53507 41.55312 217.57121 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 O O N C C C C C C C C C C H H H H H H H H H H H H -0.079945 -0.318145 -0.255883 -0.427553 0.291009 0.204290 -0.322201 -0.327965 -0.235642 -0.237714 -0.245077 0.241484 -0.684088 -0.670600 0.306273 0.245376 0.364751 0.213327 0.213283 0.228993 0.226278 0.211886 0.234157 0.234091 0.294788 0.294827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N C C C C C C C C C C -0.079945 -0.318145 -0.255883 -0.062802 0.291009 0.204290 -0.015927 -0.082589 0.190969 -0.008722 -0.018798 0.241484 -0.003955 -0.080985 0.00000 8.96905431e-01 1.30634768e+00 3.72679452e-03 1.75278693e+02 -4.36295888e+00 1.66510683e+02 -3.88819028e-02 -6.68802739e-02 6.50516776e+01 -0.0010 0.0009 0.0019 3.8756 4.6379 8.2826 30.7034 63.1515 70.3974 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 30.6685 63.1048 70.3969 82.0585 85.7020 115.6162 139.8778 197.2145 204.3006 243.3560 278.4527 306.7205 319.0939 379.2896 450.5690 456.7561 490.9935 539.1134 582.1077 591.1023 649.9342 680.4620 734.6847 754.4782 766.2750 812.2778 826.4535 844.9021 858.9867 905.0207 908.8675 941.6166 945.5142 985.2331 1038.0844 1041.9709 1107.0829 1118.7815 1139.0066 1149.2273 1175.0057 1197.0690 1221.1854 1255.1320 1259.2852 1262.5264 1306.3889 1369.9433 1396.0912 1403.8466 1419.2527 1444.0601 1462.9675 1472.9477 1481.6277 1494.8946 1529.5732 1597.5118 1609.9044 1610.2520 2964.1003 2999.0805 3023.4268 3068.2418 3096.6605 3107.8945 3136.9328 3149.7897 3155.6524 3170.9738 3192.5141 3433.9989 6.5061 4.2233 5.9323 2.6254 3.8739 1.9912 6.2052 6.0380 4.4038 1.2217 6.8656 4.3111 3.7754 9.5612 6.2091 3.2497 5.2327 3.4661 3.5468 6.3863 5.7692 6.4293 3.5759 1.2831 4.4226 1.1700 1.1035 5.6094 1.3638 1.7091 3.2653 1.3496 6.2686 1.3006 2.9673 2.0745 2.2522 2.0669 1.4397 1.1109 1.0577 2.5793 3.1980 1.2097 1.9237 1.1379 1.6661 1.3502 3.9157 1.4337 1.1123 2.4795 1.0392 1.6334 1.2019 1.2422 2.3348 6.0481 5.9208 7.8465 1.0556 1.0364 1.1079 1.0564 1.0989 1.1015 1.0859 1.1093 1.0916 1.0971 1.0957 1.0762 0.0036 0.0099 0.0173 0.0104 0.0168 0.0157 0.0715 0.1384 0.1083 0.0426 0.3136 0.2390 0.2265 0.8104 0.7427 0.3995 0.7432 0.5935 0.7081 1.3147 1.4358 1.7540 1.1372 0.4303 1.5300 0.4548 0.4441 2.3593 0.5929 0.8248 1.5892 0.7050 3.3018 0.7438 1.8840 1.3270 1.6263 1.5243 1.1005 0.8644 0.8604 2.1776 2.8099 1.1228 1.7974 1.0687 1.6753 1.4930 4.4967 1.6647 1.3200 3.0464 1.3104 2.0879 1.5545 1.6356 3.2183 9.0940 9.0412 11.9870 5.4644 5.4921 5.9667 5.8595 6.2087 6.2688 6.2958 6.4842 6.4047 6.4993 6.5800 7.4773 0.5050 0.1390 0.4002 14.0067 5.2772 2.2065 0.8923 8.4306 0.5194 1.2755 1.0069 0.8427 5.8582 2.4704 20.9952 7.8706 11.0096 0.0700 0.1383 5.1204 4.8036 74.1556 0.0032 92.6268 10.0116 80.5020 2.8299 0.5321 2.5032 15.3890 35.1521 7.3710 0.6250 3.0597 62.1230 27.3381 48.8841 27.5630 4.7512 0.4917 2.7932 76.2980 5.3562 44.9475 94.6304 0.0058 15.4663 13.4390 2.5835 37.1060 38.8611 85.6325 12.8459 77.6686 3.6522 11.1340 416.9894 220.8125 8.2883 124.5034 42.0018 18.4217 31.6075 5.9630 28.5573 32.8462 1.9154 1.2297 24.6926 15.3106 5.4033 88.1839 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.02 -0.04 0.05 -0.07 0.04 -0.05 -0.07 0.00 0.00 0.18 0.00 0.00 0.23 0.00 0.00 -0.24 0.04 -0.05 -0.24 -0.04 0.05 -0.24 -0.12 -0.23 -0.35 0.12 0.23 -0.35 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.08 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