Gaussian 09 GINC-KIMIK2072 CBGUSER 000278041 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.60489999999987 0 1 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5437.inp" -scrdir="/scratch/" chk=000278041.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 000278041 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 13 13 14 15 16 16 17 12 9 7 9 18 14 25 26 6 7 10 8 12 11 9 13 15 19 14 20 16 17 21 15 22 17 23 24 1.7262 1.2177 1.4086 1.4243 1.0244 1.3929 1.0052 1.0053 1.4553 1.4258 1.4158 1.4185 1.4167 1.4064 1.4749 1.4079 1.382 1.0921 1.4047 1.0842 1.3932 1.3888 1.0957 1.4235 1.0857 1.4019 1.0928 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 14 14 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 5 5 15 7 7 14 1 1 6 8 8 17 4 4 11 10 10 14 12 12 17 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 13 13 3 8 8 15 19 19 14 20 20 6 16 16 17 21 21 11 15 15 14 22 22 17 23 23 16 24 24 123.1674 119.2812 117.3952 119.8915 119.8048 115.458 119.1413 124.4346 116.3854 118.7301 125.6765 115.5805 119.5466 118.2489 122.1619 121.2919 121.8146 116.8194 117.2797 126.6963 115.9827 122.1837 120.1219 117.6206 118.8683 120.4836 120.6481 121.6453 115.7796 122.4494 120.2866 118.7753 120.9352 120.355 119.828 119.8114 119.8454 120.0925 120.0615 120.0835 120.1425 119.7671 119.2154 120.718 120.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 9 9 5 5 19 19 7 7 20 20 1 1 6 6 8 8 21 21 4 4 11 11 12 12 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 15 19 15 19 9 13 9 13 1 16 1 16 14 20 14 20 2 3 2 3 17 21 17 21 14 22 14 22 4 15 4 15 17 23 17 23 16 24 16 24 10 22 10 22 13 24 13 24 3.8872 -173.7932 179.221 1.5406 172.1513 -10.0286 -3.2647 174.5553 12.9413 -167.9233 167.186 -13.6786 -16.2624 162.3662 161.3918 -19.9797 9.5912 -172.8226 -168.2491 9.3371 174.4483 -8.751 -7.8389 168.9619 9.9469 -173.283 -168.818 7.9521 -10.918 173.3319 167.7487 -8.0013 173.857 -6.1215 -3.7592 176.2623 -179.5594 2.8571 3.5159 -174.0676 -2.6944 177.9141 174.213 -5.1785 0.8546 -178.8539 -176.0224 4.2691 175.4799 -3.6556 -4.5416 176.3229 -173.2485 5.795 2.734 -178.2225 -3.0208 178.6197 176.3574 -2.0021 -174.0061 5.7025 5.134 -175.1574 3.0209 -178.6085 -176.0263 2.3444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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= 7750 NPrTT= 39723 LenC2= 7024 LenP2D= 23587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00792 0.01338 0.01478 0.01590 0.01689 0.01698 0.01768 0.01786 0.01815 0.01867 0.01923 0.01955 0.02015 0.02041 0.02072 0.02080 0.02118 0.02131 0.02149 0.02179 0.02226 0.04312 0.15614 0.15970 0.15994 0.16000 0.16001 0.16002 0.16004 0.16034 0.16077 0.19799 0.22149 0.22501 0.23383 0.23819 0.23917 0.24706 0.24913 0.24966 0.25006 0.25778 0.27637 0.31481 0.34169 0.34472 0.34547 0.34919 0.35087 0.35375 0.35695 0.37790 0.38573 0.39901 0.40701 0.41162 0.41763 0.43066 0.43628 0.43666 0.43956 0.44451 0.45417 0.46018 0.46770 0.46804 0.46981 0.47655 0.54231 0.60445 0.86759 RFO step: Lambda=-7.58326886D-08. 1 2 3 0.00133426 0.00000100 0.00000000 0.00000241 0.00000227 0.00000227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.48815 2.40395 2.64893 2.63452 1.93563 2.62750 1.91973 1.91961 2.79208 2.72004 2.70118 2.73931 2.71302 2.67087 2.80948 2.67477 2.64229 2.05544 2.67307 2.07386 2.65554 2.64716 2.06790 2.69937 2.07130 2.67036 2.06692 2.06728 2.19783 2.07841 2.00695 2.11563 2.10494 2.06261 2.07077 2.20385 2.00856 2.06714 2.23497 1.98108 2.09209 2.05293 2.13817 2.12751 2.14715 2.00852 2.09990 2.17226 2.01103 2.14750 2.08598 2.04971 2.10602 2.08113 2.09604 2.16885 1.95527 2.15906 2.10627 2.04411 2.13281 2.11795 2.10679 2.05845 2.10768 2.08675 2.08876 2.10392 2.07512 2.10415 2.06890 2.11822 2.09607 0.00008 -3.14154 3.14088 -0.00073 3.14093 -0.00072 0.00009 -3.14155 -0.00205 3.14000 -3.13991 0.00213 -0.00017 3.14074 3.14154 -0.00073 0.00040 -3.14117 -3.14130 0.00032 3.14139 -0.00035 -0.00009 3.14136 -0.00051 3.14095 -3.14152 -0.00006 0.00049 -3.14061 3.14144 0.00034 3.14138 -0.00002 -0.00023 3.14155 -3.14072 0.00093 0.00100 -3.14054 -0.00024 3.14150 3.14123 -0.00022 -0.00023 3.14127 3.14151 -0.00018 -3.14124 -0.00009 0.00016 3.14131 -3.14147 0.00007 -0.00031 3.14122 0.00028 -3.14122 -3.14147 0.00022 3.14147 -0.00003 0.00032 -3.14118 -0.00001 3.14148 -3.14154 -0.00005 0.00009 -0.00011 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00010 -0.00007 -0.00002 -0.00006 -0.00008 -0.00007 -0.00005 -0.00004 -0.00006 -0.00008 -0.00014 -0.00006 -0.00018 -0.00005 -0.00006 0.00000 -0.00001 -0.00006 -0.00010 -0.00009 0.00001 -0.00005 -0.00004 0.00001 -0.00004 -0.00002 -0.00012 0.00003 0.00008 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00006 -0.00012 -0.00004 0.00003 0.00001 -0.00011 0.00006 0.00006 -0.00008 -0.00010 0.00018 -0.00002 0.00006 -0.00004 -0.00004 0.00004 0.00000 -0.00007 -0.00010 0.00018 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00012 0.00011 0.00001 0.00002 -0.00001 -0.00001 -0.00024 -0.00047 0.00016 -0.00007 0.00043 0.00052 0.00004 0.00013 0.00148 0.00101 -0.00083 -0.00131 0.00094 0.00118 0.00132 0.00156 -0.00053 -0.00028 -0.00087 -0.00062 0.00006 0.00037 0.00043 0.00074 -0.00067 -0.00036 -0.00088 -0.00057 0.00115 0.00028 0.00138 0.00051 0.00054 0.00028 0.00029 0.00003 0.00006 -0.00004 -0.00023 -0.00032 0.00022 -0.00005 0.00051 0.00024 0.00009 0.00023 -0.00022 -0.00008 -0.00021 0.00025 0.00005 0.00051 -0.00088 -0.00065 -0.00011 0.00013 0.00023 0.00000 0.00051 0.00028 0.00002 -0.00012 -0.00044 -0.00058 -0.00029 -0.00006 -0.00052 -0.00030 0.00031 -0.00012 0.00000 0.00010 -0.00001 0.00003 0.00003 0.00003 -0.00008 -0.00001 0.00003 0.00015 -0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00006 0.00008 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00007 0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00007 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00031 -0.00016 0.00022 0.00037 0.00048 0.00063 -0.00003 0.00013 0.00043 0.00037 -0.00042 -0.00047 0.00020 0.00072 -0.00002 0.00051 -0.00014 -0.00030 0.00005 -0.00011 0.00017 0.00017 -0.00004 -0.00004 0.00015 0.00032 -0.00030 -0.00013 -0.00023 -0.00048 0.00028 0.00002 -0.00003 -0.00008 0.00012 0.00007 -0.00038 -0.00054 -0.00053 -0.00070 0.00014 0.00011 0.00030 0.00026 0.00017 0.00010 0.00017 0.00010 -0.00004 0.00002 0.00001 0.00006 -0.00015 -0.00013 0.00008 0.00009 -0.00003 -0.00019 0.00000 -0.00015 -0.00011 -0.00004 -0.00016 -0.00009 -0.00007 0.00008 -0.00009 0.00006 0.00035 -0.00006 0.00010 0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00013 -0.00005 -0.00003 0.00007 -0.00017 -0.00005 -0.00014 -0.00004 -0.00004 0.00000 0.00003 -0.00006 -0.00008 -0.00005 0.00001 -0.00003 -0.00003 0.00003 -0.00004 -0.00001 -0.00008 0.00001 0.00008 0.00000 0.00004 -0.00003 0.00007 -0.00007 0.00001 0.00000 0.00013 -0.00013 -0.00003 0.00000 0.00003 -0.00005 -0.00001 0.00006 -0.00008 -0.00001 0.00009 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00002 -0.00010 -0.00016 0.00025 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00016 0.00015 0.00001 0.00001 -0.00003 0.00002 -0.00054 -0.00063 0.00038 0.00030 0.00090 0.00115 0.00001 0.00026 0.00191 0.00138 -0.00125 -0.00178 0.00114 0.00191 0.00131 0.00208 -0.00067 -0.00058 -0.00082 -0.00072 0.00023 0.00054 0.00039 0.00070 -0.00052 -0.00004 -0.00118 -0.00070 0.00092 -0.00020 0.00165 0.00054 0.00050 0.00020 0.00041 0.00011 -0.00032 -0.00058 -0.00076 -0.00102 0.00037 0.00006 0.00081 0.00051 0.00026 0.00033 -0.00004 0.00003 -0.00025 0.00027 0.00006 0.00058 -0.00102 -0.00078 -0.00003 0.00021 0.00019 -0.00018 0.00052 0.00014 -0.00009 -0.00016 -0.00060 -0.00067 -0.00036 0.00001 -0.00061 -0.00023 3.48851 2.40389 2.64903 2.63455 1.93561 2.62748 1.91969 1.91957 2.79195 2.71999 2.70115 2.73937 2.71285 2.67083 2.80934 2.67472 2.64225 2.05544 2.67310 2.07381 2.65546 2.64711 2.06791 2.69934 2.07126 2.67039 2.06687 2.06727 2.19775 2.07841 2.00702 2.11563 2.10498 2.06258 2.07084 2.20378 2.00857 2.06714 2.23509 1.98095 2.09206 2.05292 2.13820 2.12746 2.14714 2.00858 2.09982 2.17225 2.01112 2.14749 2.08598 2.04971 2.10596 2.08120 2.09603 2.16876 1.95512 2.15931 2.10631 2.04409 2.13279 2.11791 2.10680 2.05848 2.10766 2.08676 2.08876 2.10375 2.07527 2.10416 2.06891 2.11819 2.09609 -0.00047 3.14102 3.14126 -0.00044 -3.14136 0.00043 0.00010 -3.14130 -0.00014 3.14138 -3.14117 0.00036 0.00097 -3.14053 -3.14034 0.00134 -0.00027 3.14144 3.14107 -0.00041 -3.14157 0.00019 0.00030 -3.14112 -0.00103 3.14091 3.14049 -0.00076 0.00141 -3.14081 -3.14010 0.00087 -3.14130 0.00018 0.00018 -3.14153 -3.14104 0.00035 0.00023 -3.14156 0.00012 3.14156 -3.14115 0.00029 0.00004 -3.14158 3.14146 -0.00016 -3.14149 0.00018 0.00022 -3.14130 3.14070 -0.00071 -0.00034 3.14143 0.00047 -3.14140 -3.14096 0.00036 3.14138 -0.00019 -0.00028 3.14134 -0.00037 3.14150 3.14104 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000017 0.007580 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 13 13 14 15 16 16 17 12 9 7 9 18 14 25 26 6 7 10 8 12 11 9 13 15 19 14 20 16 17 21 15 22 17 23 24 1.8459 1.2721 1.4018 1.3941 1.0243 1.3904 1.0159 1.0158 1.4775 1.4394 1.4294 1.4496 1.4357 1.4134 1.4867 1.4154 1.3982 1.0877 1.4145 1.0974 1.4053 1.4008 1.0943 1.4284 1.0961 1.4131 1.0938 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 14 14 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 5 5 15 7 7 14 1 1 6 8 8 17 4 4 11 10 10 14 12 12 17 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 13 13 3 8 8 15 19 19 14 20 20 6 16 16 17 21 21 11 15 15 14 22 22 17 23 23 16 24 24 125.9266 119.0839 114.9895 121.2166 120.604 118.179 118.6464 126.2714 115.0822 118.4384 128.0541 113.5075 119.868 117.6239 122.5081 121.8974 123.0227 115.08 120.3152 124.4615 115.2233 123.0425 119.5181 117.4395 120.6658 119.2397 120.0945 124.2661 112.0289 123.705 120.6802 117.1188 122.201 121.3495 120.71 117.9405 120.761 119.5617 119.6773 120.5455 118.8957 120.5587 118.5391 121.365 120.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 9 9 5 5 19 19 7 7 20 20 1 1 6 6 8 8 21 21 4 4 11 11 12 12 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 15 19 15 19 9 13 9 13 1 16 1 16 14 20 14 20 2 3 2 3 17 21 17 21 14 22 14 22 4 15 4 15 17 23 17 23 16 24 16 24 10 22 10 22 13 24 13 0.0043 180.0033 179.9591 -0.042 -180.0382 -0.0415 0.0054 -179.9978 -0.1175 179.9087 -179.9038 0.1223 -0.0099 -180.0487 -180.0031 -0.0419 0.023 180.0241 180.017 0.0181 -180.0115 -0.0199 -0.0049 -180.0133 -0.0291 179.9631 180.0042 -0.0035 0.0283 -179.9435 -180.009 0.0192 -180.0122 -0.0014 -0.0133 -180.0025 -179.9501 0.0533 0.0571 -179.9395 -0.0138 179.9948 -180.021 -0.0124 -0.0131 -180.0187 179.9951 -0.0105 -179.9798 -0.0053 0.0092 -180.0162 180.0073 0.0038 -0.0179 179.9786 0.0158 -179.9784 -179.9932 0.0125 179.9928 -0.0016 0.0181 180.0237 -0.0007 179.9936 180.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357198 0.000000 5.371001 2.258517 0.000000 6.461365 7.087839 4.842952 0.000000 3.193919 4.103508 2.449034 4.233181 0.000000 2.748215 3.664523 2.837112 5.681032 1.455271 0.000000 4.557724 3.559315 1.408625 3.699169 1.425755 2.484222 0.000000 4.010503 2.409223 2.458527 6.474066 2.472737 1.418481 2.853210 0.000000 5.239052 1.217653 1.424252 6.148305 2.892476 2.522036 2.491563 1.474891 0.000000 3.010339 5.485456 3.703178 3.693331 1.415753 2.540125 2.414792 3.780680 4.285074 0.000000 5.434111 4.665149 2.416085 2.427129 2.479007 3.787878 1.406392 4.258797 3.746355 2.811768 0.000000 1.726156 4.800259 4.233043 6.609814 2.555311 1.416696 3.802888 2.398850 3.768304 3.108236 5.001474 0.000000 4.493521 2.852341 3.727326 7.871766 3.777962 2.469784 4.260111 1.407888 2.455848 4.976307 5.664950 2.778871 0.000000 5.268728 5.924294 3.695696 1.392865 2.844767 4.296031 2.420515 5.113836 4.903586 2.427803 1.404743 5.261867 6.503388 0.000000 4.188877 6.258251 4.194100 2.436967 2.449178 3.801629 2.792540 4.913228 5.112723 1.381980 2.447008 4.467373 6.204247 1.423490 0.000000 2.648074 5.042196 5.073500 7.971878 3.823371 2.462912 4.939722 2.783880 4.251068 4.474310 6.233840 1.393169 2.407249 6.609097 5.844603 0.000000 3.966827 4.238509 4.876401 8.533689 4.307234 2.856659 5.129828 2.425534 3.742379 5.256998 6.518754 2.421633 1.388826 7.147663 6.596494 1.401912 0.000000 6.355461 2.460435 1.024447 4.928984 3.373401 3.860062 2.108390 3.383291 2.102545 4.512941 2.598532 5.250394 4.542781 3.993455 4.772217 6.060586 5.772607 0.000000 2.409213 6.140340 4.594826 4.556439 2.179204 2.803140 3.411555 4.155454 4.943105 1.092115 3.899515 2.880868 5.144501 3.404045 2.121800 4.169414 5.149187 5.473671 0.000000 6.455895 4.764057 2.643445 2.676206 3.457361 4.646796 2.168039 4.877849 4.065991 3.895814 1.084177 5.928691 6.250955 2.168288 3.434760 7.093926 7.238185 2.384889 4.982803 0.000000 5.586239 2.518108 4.039235 8.546880 4.629750 3.447929 4.860171 2.160540 2.626976 5.903195 6.230909 3.873889 1.095717 7.211948 7.061015 3.409720 2.166567 4.674474 6.151115 6.670336 0.000000 4.542194 7.321282 5.276577 2.675785 3.428323 4.679093 3.877428 5.877727 6.168753 2.143168 3.428834 5.134114 7.112168 2.180222 1.085685 6.497070 7.376541 5.837539 2.433862 4.331962 8.013041 0.000000 2.763446 6.111273 6.136929 8.729847 4.709166 3.447020 5.914188 3.876125 5.341231 5.148847 7.153432 2.159669 3.397068 7.399418 6.505489 1.092808 2.163518 7.129375 4.659182 8.055406 4.314417 7.033266 0.000000 4.808533 4.906844 5.843038 9.621071 5.393764 3.944540 6.190121 3.417179 4.612537 6.318673 7.586190 3.407332 2.158316 8.234286 7.668479 2.162991 1.088563 6.689152 6.147159 8.276509 2.508369 8.424775 2.489816 0.000000 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22.58497 22.61012 22.67012 22.69062 22.71757 22.74557 22.79145 22.80922 31.48118 31.51107 41.57810 217.81179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97443 1.00957 1.08716 0.92875 1.80080 1.78811 1.80027 0.22690 0.22805 0.22764 0.90463 0.74253 0.89063 0.87225 0.63796 0.91705 1.13241 0.85927 0.96763 0.84044 1.26996 1.10969 1.03918 0.39703 0.23991 0.36907 1.15918 0.83104 0.82446 0.77327 0.98088 0.97859 1.15152 0.15129 0.15926 0.46896 1.15906 0.83133 0.81749 0.75925 0.95206 0.99647 1.20675 0.18631 0.21116 0.55000 1.17417 0.81387 0.74093 0.44134 0.90099 0.90680 0.85585 -0.15653 -0.13972 0.21385 1.17430 0.81372 0.75161 0.41212 0.92711 0.91065 0.78636 -0.14781 -0.26998 0.18532 1.17437 0.81384 0.76301 0.34204 0.92410 0.86275 0.79157 -0.10791 -0.07262 0.18600 1.17427 0.81379 0.74925 0.47715 0.93212 0.89749 0.81077 -0.07735 -0.11165 0.23572 1.17445 0.81386 0.79056 0.20379 0.84154 0.92318 0.76024 0.20081 0.12551 0.16416 1.17436 0.81395 0.75334 0.54775 0.93359 0.93515 0.75563 0.05845 0.13230 0.22151 1.17417 0.81413 0.73325 0.55438 0.90297 0.91569 0.86658 0.20374 0.17708 0.28750 1.17432 0.81379 0.74140 0.70233 0.93258 0.82086 0.85231 0.12894 -0.01706 0.23256 1.17436 0.81398 0.75344 0.56460 0.92328 0.95752 0.74456 0.09049 0.12784 0.21643 1.17443 0.81404 0.77087 0.32039 0.83349 0.95225 0.77598 -0.07709 -0.24547 0.15564 1.17426 0.81412 0.74158 0.54057 0.92928 0.90016 0.82999 0.19349 0.11302 0.26529 1.17437 0.81402 0.75468 0.51220 0.90931 0.94444 0.77018 0.00091 0.14199 0.22026 1.17436 0.81413 0.75375 0.52166 0.94806 0.91396 0.76874 0.15293 -0.04771 0.23459 0.48936 0.18685 0.51427 0.23930 0.51901 0.24895 0.50944 0.21470 0.51900 0.25217 0.51306 0.23288 0.51763 0.24061 0.50303 0.19687 0.50222 0.19425 -4.4551 -1.4270 -0.4832 4.7029 -71.2797 -108.2787 -110.0988 -10.3675 2.4219 4.0374 25.2727 -11.7263 -13.5464 -10.3675 2.4219 4.0374 -106.8939 31.7892 -23.8351 -51.1953 8.4506 -20.4256 3.7278 24.7216 -5.3994 -7.0378 -2514.2191 -2079.9885 -180.1634 8.1154 42.0127 -64.6210 120.3825 -11.2135 87.5213 -842.2876 -709.1238 -365.9621 51.5703 2.7423 20.5943 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602871 0.000000 5.629842 2.313490 0.000000 6.862558 7.158650 4.853687 0.000000 3.404994 4.209652 2.458932 4.298728 0.000000 2.907308 3.745948 2.846937 5.774058 1.477503 0.000000 4.842696 3.627633 1.401754 3.734650 1.439384 2.508770 0.000000 4.179863 2.443145 2.433194 6.535709 2.514788 1.449579 2.857879 0.000000 5.468202 1.272116 1.394128 6.165847 2.938996 2.566926 2.490338 1.486713 0.000000 3.166332 5.628388 3.718507 3.726757 1.429402 2.593280 2.420621 3.869320 4.360993 0.000000 5.767825 4.716128 2.408265 2.445529 2.501210 3.826901 1.413365 4.268834 3.733113 2.806781 0.000000 1.845851 4.856126 4.273820 6.798523 2.619007 1.435668 3.879108 2.413008 3.812297 3.208180 5.109773 0.000000 4.631347 2.816182 3.695186 7.947924 3.838373 2.518139 4.270571 1.415426 2.449026 5.101724 5.678986 2.796601 0.000000 5.623686 6.023328 3.714841 1.390415 2.908370 4.383712 2.457203 5.183870 4.941339 2.457356 1.414530 5.428233 6.589880 0.000000 4.432412 6.385691 4.206201 2.449962 2.485523 3.871043 2.805073 4.995809 5.171736 1.398238 2.436155 4.604474 6.319455 1.428444 0.000000 2.706973 5.057326 5.096864 8.157190 3.900458 2.504984 5.006638 2.798252 4.281109 4.611103 6.329319 1.405254 2.418791 6.775798 6.005537 0.000000 4.062282 4.216896 4.877166 8.677746 4.394253 2.920184 5.178792 2.447263 3.758822 5.416237 6.582682 2.447444 1.400817 7.289609 6.758831 1.413093 0.000000 6.637565 2.474782 1.024293 4.914392 3.382279 3.871147 2.099989 3.349890 2.049217 4.519479 2.579820 5.296613 4.491559 3.990989 4.769146 6.081688 5.758583 0.000000 2.324024 6.323302 4.624155 4.578981 2.181355 2.849936 3.419994 4.275726 5.054501 1.087693 3.893821 2.942285 5.320109 3.424255 2.130680 4.311415 5.349843 5.495471 0.000000 6.823933 4.756636 2.614880 2.698698 3.482796 4.680692 2.171930 4.858835 4.008421 3.904057 1.097441 6.037202 6.224075 2.182216 3.439342 7.176705 7.269725 2.334683 4.991227 0.000000 5.725634 2.401398 3.956470 8.557244 4.662359 3.479404 4.823641 2.147783 2.571566 6.005909 6.186354 3.889627 1.094287 7.243952 7.140768 3.430465 2.189403 4.559839 6.322827 6.568816 0.000000 4.722556 7.471052 5.302283 2.692207 3.466866 4.751886 3.901081 5.976798 6.246442 2.160718 3.433090 5.269149 7.251416 2.189121 1.096083 6.670018 7.561859 5.849217 2.440253 4.353066 8.123953 0.000000 2.732072 6.129120 6.165119 8.930961 4.774590 3.476521 5.982317 3.891737 5.374866 5.267940 7.255842 2.157889 3.417736 7.571515 6.661354 1.093765 2.182837 7.159142 4.767324 8.152922 4.352549 7.198780 0.000000 4.879450 4.868532 5.842888 9.769250 5.488142 4.014044 6.240868 3.446401 4.629389 6.493324 7.650114 3.436793 2.180426 8.381793 7.845063 2.178053 1.093957 6.669316 6.373570 8.301844 2.553358 8.630051 2.517754 0.000000 7.720784 7.218231 4.980295 1.015879 4.908450 6.353319 4.078862 6.936417 6.355835 4.556479 2.674440 7.491149 8.349401 2.104610 3.376474 8.808193 9.201618 4.828645 5.481318 2.495528 8.851972 3.705631 9.644671 10.281718 0.000000 7.047968 8.073413 5.760179 1.015816 4.888902 6.358547 4.552300 7.262168 7.027909 4.050893 3.365141 7.238925 8.658980 2.098393 2.660695 8.630451 9.278684 5.891561 4.724070 3.710729 9.338916 2.469506 9.318782 10.372440 1.743135 0.000000 0.5991406 0.3555810 0.2231468 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= 191 191 191 191 191 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 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= 7750 NPrTT= 39723 LenC2= 6988 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.31411375018 -1144.24526497957 0.068848770613 -1144.48236954721 -0.237104567645 -1144.55231944165 -0.069949894437 -1144.62837892664 -0.076059484986 -1144.63083189319 -0.002452966552 -1144.63147633910 -0.000644445908 -1144.63158571423 -0.000109375134 -1144.63160101468 -0.000015300450 -1144.63165720621 -0.000056191527 -1144.63165713198 0.000000074233 -1144.63165739096 -0.000000258983 -1144.63165758595 -0.000000194992 -1144.63165761911 -0.000000033161 -1144.63165762018 -0.000000001072 -1144.63165762039 -0.000000000202 -1144.63165762037 0.000000000015 -1144.63165762040 -0.000000000025 -1144.63165762 18 1.140791861202e+03 -5.145833443803e+03 1.631550825424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75276595e+00 -5.61419617e-01 -1.90122668e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016222288 -0.044931484 0.014535481 0.043061558 0.062912320 -0.007354446 0.005489127 -0.022061401 0.001672844 0.004193455 0.000200624 -0.003981391 0.000268175 0.000023775 0.000640816 -0.005504572 0.001005477 -0.001853695 0.002363455 0.014692122 0.000457605 0.004185265 0.007234194 -0.000927990 -0.049267927 -0.038157726 0.006502668 0.004504582 -0.008230519 -0.003489394 0.004454322 -0.006888154 -0.001482050 0.013667586 0.022601239 -0.010084487 0.003300980 0.012689353 -0.001181160 -0.011847772 -0.002497348 0.004508592 -0.006832146 0.003961519 -0.000271645 0.007507348 -0.004749463 0.000518559 0.009414800 -0.000844587 -0.002158334 0.003907047 0.000061851 -0.001177789 -0.000260686 0.001551199 0.002657842 -0.003248026 0.007511246 0.000573295 -0.002223985 0.000380235 0.000760092 -0.004403979 -0.004799254 -0.001547263 -0.001016158 -0.001666352 0.000913353 0.003912772 -0.000270031 0.000138378 -0.004265968 0.011012967 0.002941169 -0.005136966 -0.010741802 -0.001311050 0.062912320 0.013944262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.64816100044 -1144.64826823269 -0.000107232248 -1144.64826770862 0.000000524070 -1144.64825930178 0.000008406837 -1144.64825808146 0.000001220318 -1144.64825973704 -0.000001655572 -1144.64825976012 -0.000000023079 -1144.64825976517 -0.000000005053 -1144.64825976587 -0.000000000700 -1144.64825976591 -0.000000000040 -1144.64825976591 0.000000000000 -1144.64825977 11 1.139983039159e+03 -5.103139491206e+03 1.610634108257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707139 -18.732703 -14.048918 -14.025997 -10.005513 -9.974970 -9.968689 -9.968546 -9.950575 -9.929201 -9.927292 -9.925287 -9.917552 -9.912941 -9.912863 -9.911268 -9.908497 -9.186420 -7.011990 -6.998477 -6.998258 -0.951356 -0.877252 -0.857393 -0.815638 -0.770680 -0.766672 -0.721376 -0.688199 -0.683204 -0.662184 -0.606127 -0.590750 -0.580395 -0.538063 -0.520083 -0.509086 -0.494039 -0.476848 -0.456523 -0.435861 -0.426482 -0.412884 -0.401575 -0.394835 -0.391313 -0.388612 -0.364298 -0.354332 -0.353699 -0.350289 -0.334499 -0.326835 -0.313665 -0.308438 -0.291016 -0.273061 -0.265735 -0.241144 -0.226127 -0.208636 -0.204869 -0.181927 -0.079319 -0.066921 -0.040583 -0.027418 -0.006534 0.018712 0.042650 0.058502 0.081732 0.087528 0.094899 0.118073 0.129713 0.140393 0.141354 0.148391 0.158668 0.167823 0.180108 0.186935 0.192735 0.203731 0.211770 0.219033 0.221248 0.246312 0.248138 0.260619 0.263580 0.274839 0.276520 0.286242 0.290315 0.303079 0.310283 0.313278 0.314021 0.330017 0.340491 0.342193 0.354703 0.361537 0.362378 0.369996 0.373190 0.382603 0.387156 0.388527 0.397397 0.411870 0.414846 0.416981 0.422778 0.433477 0.439005 0.456211 0.462215 0.467035 0.498015 0.501537 0.518904 0.523389 0.525832 0.540186 0.550719 0.562256 0.598900 0.609252 0.619569 0.622119 0.653009 0.660521 0.661988 0.674298 0.684021 0.696788 0.721518 0.735985 0.775145 0.787660 0.800453 0.811777 0.832095 0.847679 0.869411 0.881882 0.891712 0.911495 0.942921 0.949143 0.967281 0.994681 1.000640 1.013239 1.024031 1.050212 1.082497 1.108035 1.129950 1.133687 1.158106 1.178935 1.193575 1.232542 1.273777 1.283013 1.335328 1.415775 1.438559 1.448726 1.466797 1.724356 5.873891 5.911179 5.973474 8.880896 22.232540 22.442982 22.511180 22.554290 22.573151 22.587298 22.607487 22.661917 22.680234 22.710172 22.735728 22.771032 22.790325 31.474468 31.504811 41.577013 217.790718 137.016753 29.117591 22.043282 22.046894 15.955702 15.955831 15.954718 15.957259 15.954871 15.952722 15.953898 15.954245 15.955118 15.953382 15.953698 15.953817 15.954439 21.397816 20.479150 20.497241 20.496562 2.358178 2.108934 1.893141 1.854148 1.743181 2.229942 1.600904 1.818629 1.853818 1.836719 1.538368 1.615673 1.585790 1.622437 1.569189 1.513312 1.374154 1.405694 1.379198 1.642460 1.462413 1.443836 1.131062 1.475024 1.389700 1.781233 1.656142 1.084384 2.026354 1.258354 1.487058 1.594183 1.718514 1.343010 1.861961 1.315272 2.373185 1.318887 1.650158 2.391639 1.625356 1.554934 1.669856 1.568879 1.493133 2.700543 1.675861 1.947873 1.269524 1.264892 1.783804 1.365519 1.350678 1.317701 1.360377 2.052243 1.478245 1.421123 1.556168 1.634769 1.689287 1.233841 1.040476 1.691257 1.608818 1.646875 1.449638 1.238133 1.440359 1.487707 1.584705 1.775844 1.318245 1.672973 1.299451 1.751207 1.546547 1.415127 2.059988 1.400396 1.918394 1.656305 1.870532 1.455508 1.661175 1.494136 2.352693 2.035999 1.995737 1.539628 1.965745 2.280833 2.283364 2.373851 1.492072 2.387370 1.613516 2.205311 1.539606 2.232849 2.670080 1.863136 2.385498 1.588235 2.626134 2.633145 2.206577 1.744303 2.482098 2.707533 2.792565 2.680163 3.168126 2.123805 2.710454 2.892674 2.368578 3.067843 2.322946 2.498893 2.673073 2.647886 2.607685 2.637862 2.604826 2.661422 2.567193 2.881646 3.009752 2.853683 2.973711 2.868365 2.887841 2.881631 2.892633 2.895496 2.980689 2.841689 2.931118 3.079225 2.771883 2.759833 2.650060 3.108184 2.982718 3.116996 2.843254 2.984468 3.003840 3.405328 3.322773 3.168091 3.487745 5.193816 16.519080 16.580777 16.512565 34.894736 57.413636 57.405908 57.409019 57.404508 57.404688 57.404924 57.406042 57.402625 57.398297 57.400831 57.397352 57.384384 57.378751 80.070972 80.072891 105.842767 562.013926 1.139983039159D+03 PT2521.800S 2018-03-25T21:08:31.000+02:00 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 N N C C C C C C C C C C C C C H H H H H H H H H -0.004572 -0.224592 -0.478446 -0.669888 0.248455 0.456600 0.322861 0.098456 0.001911 -0.326030 -0.629491 -0.382052 -0.366494 0.525469 -0.501760 -0.242347 -0.234473 0.323787 0.246430 0.232035 0.275858 0.228835 0.254061 0.241755 0.300097 0.303534 0.00000 -9.97497 -9.96869 -9.96855 -9.95057 -9.92920 -9.92729 -9.92529 -9.91755 -9.91294 -9.91286 -9.91127 -9.90850 -9.18642 -7.01199 -6.99848 -6.99826 -0.95136 -0.87725 -0.85739 -0.81564 -0.77068 -0.76667 -0.72138 -0.68820 -0.68320 -0.66218 -0.60613 -0.59075 -0.58040 -0.53806 -0.52008 -0.50909 -0.49404 -0.47685 -0.45652 -0.43586 -0.42648 -0.41288 -0.40157 -0.39484 -0.39131 -0.38861 -0.36430 -0.35433 -0.35370 -0.35029 -0.33450 -0.32683 -0.31366 -0.30844 -0.29102 -0.27306 -0.26574 -0.24114 -0.22613 -0.20864 -0.20487 -0.18193 -0.07932 -0.06692 -0.04058 -0.02742 -0.00653 0.01871 0.04265 0.05850 0.08173 0.08753 0.09490 0.11807 0.12971 0.14039 0.14135 0.14839 0.15867 0.16782 0.18011 0.18693 0.19273 0.20373 0.21177 0.21903 0.22125 0.24631 0.24814 0.26062 0.26358 0.27484 0.27652 0.28624 0.29032 0.30308 0.31028 0.31328 0.31402 0.33002 0.34049 0.34219 0.35470 0.36154 0.36238 0.37000 0.37319 0.38260 0.38716 0.38853 0.39740 0.41187 0.41485 0.41698 0.42278 0.43348 0.43900 0.45621 0.46222 0.46703 0.49802 0.50154 0.51890 0.52339 0.52583 0.54019 0.55072 0.56226 0.59890 0.60925 0.61957 0.62212 0.65301 0.66052 0.66199 0.67430 0.68402 0.69679 0.72152 0.73599 0.77515 0.78766 0.80045 0.81178 0.83209 0.84768 0.86941 0.88188 0.89171 0.91150 0.94292 0.94914 0.96728 0.99468 1.00064 1.01324 1.02403 1.05021 1.08250 1.10803 1.12995 1.13369 1.15811 1.17894 1.19358 1.23254 1.27378 1.28301 1.33533 1.41578 1.43856 1.44873 1.46680 1.72436 5.87389 5.91118 5.97347 8.88090 22.23254 22.44298 22.51118 22.55429 22.57315 22.58730 22.60749 22.66192 22.68023 22.71017 22.73573 22.77103 22.79032 31.47447 31.50481 41.57701 217.79072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70714 -18.73270 -14.04892 -14.02600 -10.00551 -9.97497 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-0.00257 0.03084 0.01747 -0.01242 -0.02414 0.01889 -0.01004 -0.00590 -0.00528 -0.00023 0.02139 -0.02141 0.01468 0.00363 -0.00681 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.22401 0.97488 1.00958 1.08800 0.93510 1.80153 1.78367 1.80236 0.22724 0.22902 0.22796 0.90860 0.67790 0.91165 0.92428 0.62449 0.98576 1.13251 0.85919 0.97085 0.86503 1.24885 1.08416 1.04412 0.40636 0.26755 0.38968 1.15915 0.83105 0.82561 0.76252 0.98718 0.98817 1.15073 0.12689 0.14977 0.46412 1.15902 0.83141 0.81116 0.75762 0.95077 0.98414 1.22176 0.19023 0.22755 0.56279 1.17423 0.81389 0.73995 0.46820 0.88906 0.90032 0.84750 -0.17256 -0.15161 0.23434 1.17436 0.81377 0.74938 0.46202 0.91549 0.89590 0.78078 -0.16488 -0.31093 0.20476 1.17437 0.81384 0.76166 0.35198 0.91954 0.85999 0.79465 -0.11744 -0.08482 0.19014 1.17431 0.81382 0.74729 0.50806 0.92705 0.88492 0.80459 -0.07326 -0.11666 0.24725 1.17448 0.81391 0.78699 0.23095 0.84311 0.90965 0.75199 0.21730 0.11824 0.17518 1.17438 0.81396 0.75258 0.56642 0.92318 0.95565 0.73555 0.03928 0.12938 0.23804 1.17420 0.81414 0.73191 0.57110 0.89705 0.91076 0.86294 0.21922 0.16674 0.29247 1.17449 0.81378 0.73791 0.76698 0.91852 0.75625 0.84748 0.10541 -0.05420 0.26077 1.17438 0.81398 0.75475 0.57459 0.91827 0.96410 0.73195 0.08051 0.12182 0.21441 1.17444 0.81405 0.76978 0.32267 0.83354 0.95582 0.76708 -0.08574 -0.29779 0.17551 1.17429 0.81412 0.74082 0.55682 0.92294 0.89962 0.81915 0.21899 0.09243 0.27345 1.17440 0.81402 0.75690 0.52143 0.90271 0.95092 0.75674 -0.00292 0.13259 0.22707 1.17438 0.81414 0.75338 0.53732 0.94582 0.90949 0.76089 0.14974 -0.04157 0.24436 0.48955 0.18097 0.51287 0.24170 0.51411 0.26463 0.50805 0.20805 0.51460 0.26378 0.51156 0.23055 0.51448 0.24432 0.49486 0.19470 0.49427 0.19119 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 N N C C C C C C C C C C C C C H H H H H H H H H -0.079849 -0.268297 -0.445186 -0.696458 0.256666 0.479334 0.336096 0.082633 -0.021810 -0.328395 -0.640531 -0.327412 -0.348763 0.570629 -0.512624 -0.233866 -0.247949 0.329485 0.245431 0.221259 0.283906 0.221626 0.257894 0.241202 0.310438 0.314541 0.00000 -2.01100964e+00 -4.71006883e-01 2.58556042e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1115 -1.1972 0.0066 5.2498 -68.3508 -110.9766 -110.9233 -10.0581 0.0650 -0.0031 28.3994 -14.2264 -14.1731 -10.0581 0.0650 -0.0031 -126.2523 43.9065 -0.3624 -61.0745 9.7607 0.0487 1.3337 29.0321 -0.0166 0.1826 -2541.3314 -2282.5321 -119.1571 45.5422 -1.6337 -29.4712 4.0644 -3.0597 3.9226 -890.5675 -732.1176 -390.9884 0.6160 -0.2694 31.6748 0 -1144.6482598 8.452E-9 3.885E-5 21.1142913,-10.5769569,-10.5373344,-7.4779702,0.0483325,-0.0023061 C01 [X(C13H9Cl1N2O1)] -2.0110096 -0.4710069 0.0025856 @ -0.000017961 -0.000082883 -0.000006195 -0.000056377 -0.000095398 0.000009659 -0.000016938 0.000042634 -0.000019952 0.000000190 -0.000001890 0.000046686 0.000034375 0.000036445 -0.000004481 -0.000060740 -0.000109215 0.000042732 -0.000025390 -0.000052126 0.000008124 0.000024553 0.000060438 -0.000009364 0.000098726 0.000055765 -0.000007274 -0.000015272 0.000004390 -0.000014052 0.000007789 0.000033834 -0.000001595 0.000049339 0.000197565 0.000016765 -0.000019660 -0.000022555 0.000002529 0.000003137 -0.000017209 -0.000036538 0.000006870 -0.000008291 0.000007202 -0.000017190 -0.000063892 -0.000009045 -0.000009137 0.000019489 -0.000003444 -0.000001987 -0.000008599 0.000006777 0.000001394 0.000002331 -0.000001013 0.000000017 -0.000017498 0.000001784 0.000004781 0.000003773 0.000001178 0.000004748 0.000006414 0.000007597 0.000002124 0.000013874 -0.000003161 -0.000003506 0.000007018 -0.000006108 0.000002549 -0.000016047 -0.000014332 0.000003568 0.000011635 -0.000014479 235.60489999999987 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278041 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20843.inp" -scrdir="/scratch/" chk=000278041-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 000278041 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 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| 0.000195 0.000058 0.004509 0.001224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.120901e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.8740635954 196 456 196 63 63 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602871 0.000000 5.629842 2.313491 0.000000 6.862559 7.158650 4.853687 0.000000 3.404994 4.209653 2.458933 4.298729 0.000000 2.907308 3.745948 2.846937 5.774058 1.477502 0.000000 4.842696 3.627634 1.401754 3.734650 1.439385 2.508770 0.000000 4.179863 2.443145 2.433194 6.535710 2.514788 1.449579 2.857880 0.000000 5.468202 1.272116 1.394129 6.165848 2.938996 2.566926 2.490338 1.486713 0.000000 3.166332 5.628388 3.718507 3.726757 1.429402 2.593280 2.420620 3.869321 4.360993 0.000000 5.767825 4.716128 2.408265 2.445529 2.501210 3.826901 1.413365 4.268834 3.733113 2.806781 0.000000 1.845850 4.856126 4.273821 6.798523 2.619006 1.435668 3.879108 2.413009 3.812297 3.208180 5.109772 0.000000 4.631347 2.816183 3.695186 7.947924 3.838373 2.518138 4.270571 1.415425 2.449025 5.101724 5.678986 2.796601 0.000000 5.623686 6.023328 3.714840 1.390415 2.908370 4.383712 2.457203 5.183870 4.941339 2.457355 1.414529 5.428232 6.589879 0.000000 4.432412 6.385691 4.206201 2.449962 2.485523 3.871043 2.805073 4.995809 5.171737 1.398238 2.436155 4.604473 6.319454 1.428445 0.000000 2.706972 5.057327 5.096865 8.157190 3.900458 2.504985 5.006638 2.798252 4.281109 4.611104 6.329319 1.405255 2.418791 6.775798 6.005537 0.000000 4.062282 4.216896 4.877166 8.677746 4.394254 2.920184 5.178792 2.447263 3.758822 5.416237 6.582682 2.447445 1.400817 7.289609 6.758831 1.413093 0.000000 6.637565 2.474782 1.024293 4.914392 3.382280 3.871147 2.099989 3.349891 2.049218 4.519478 2.579820 5.296614 4.491559 3.990988 4.769146 6.081689 5.758584 0.000000 2.324024 6.323302 4.624156 4.578981 2.181355 2.849936 3.419995 4.275726 5.054501 1.087694 3.893821 2.942284 5.320109 3.424255 2.130680 4.311415 5.349843 5.495471 0.000000 6.823933 4.756636 2.614880 2.698699 3.482796 4.680692 2.171929 4.858835 4.008421 3.904057 1.097441 6.037201 6.224075 2.182216 3.439342 7.176705 7.269724 2.334683 4.991227 0.000000 5.725633 2.401399 3.956470 8.557243 4.662358 3.479403 4.823641 2.147782 2.571565 6.005908 6.186353 3.889627 1.094287 7.243951 7.140767 3.430465 2.189402 4.559839 6.322826 6.568815 0.000000 4.722556 7.471052 5.302283 2.692207 3.466866 4.751886 3.901081 5.976798 6.246441 2.160718 3.433090 5.269149 7.251415 2.189121 1.096083 6.670018 7.561859 5.849216 2.440252 4.353066 8.123953 0.000000 2.732072 6.129121 6.165119 8.930961 4.774590 3.476522 5.982318 3.891738 5.374866 5.267940 7.255841 2.157890 3.417736 7.571515 6.661354 1.093764 2.182837 7.159142 4.767324 8.152922 4.352549 7.198779 0.000000 4.879450 4.868533 5.842888 9.769251 5.488142 4.014045 6.240869 3.446400 4.629389 6.493324 7.650114 3.436794 2.180426 8.381792 7.845063 2.178053 1.093957 6.669316 6.373570 8.301844 2.553357 8.630051 2.517754 0.000000 7.720784 7.218230 4.980295 1.015878 4.908450 6.353319 4.078861 6.936417 6.355835 4.556478 2.674440 7.491148 8.349400 2.104609 3.376474 8.808193 9.201618 4.828644 5.481317 2.495528 8.851971 3.705630 9.644670 10.281717 0.000000 7.047969 8.073413 5.760179 1.015816 4.888902 6.358547 4.552300 7.262168 7.027909 4.050893 3.365141 7.238925 8.658980 2.098394 2.660695 8.630452 9.278684 5.891561 4.724070 3.710729 9.338915 2.469507 9.318782 10.372440 1.743135 0.000000 C13H9ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,16,15,10,11,14,5,8,12,7,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s1s6;s8;s4s11;s10s14;s12;s13s16;s3;s10;s11;s13;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5991406 0.3555810 0.2231467 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= 7750 NPrTT= 39723 LenC2= 6988 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.34291646674 -1143.61416900875 0.728747457986 -1144.26290088003 -0.648731871281 -1144.53376465290 -0.270863772868 -1144.62718124658 -0.093416593678 -1144.64325444786 -0.016073201286 -1144.64774645056 -0.004492002697 -1144.64807996154 -0.000333510982 -1144.64815398524 -0.000074023702 -1144.64815597485 -0.000001989607 -1144.64815818002 -0.000002205169 -1144.64825751398 -0.000099333965 -1144.64825780131 -0.000000287325 -1144.64825760012 0.000000201194 -1144.64825787062 -0.000000270501 -1144.64825787771 -0.000000007097 -1144.64825787820 -0.000000000482 -1144.64825787835 -0.000000000156 -1144.64825787835 0.000000000005 -1144.64825788 19 1.139983072336e+03 -5.103139519525e+03 1.610634125714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 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= 1.03D-14 1.23D-09 XBig12= 9.92D+02 1.91D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.26D+02 2.10D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 8.36D-01 9.87D-02. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 7.01D-04 3.23D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 1.62D-07 3.98D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 1.29D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 2.71D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.319 16.346 199.200 0.009 0.006 63.790 606.021 64.787 459.310 0.028 0.016 95.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1470.900S 2018-03-25T21:14:46.000+02:00 -100.70715 -18.73270 -14.04892 -14.02600 -10.00551 -9.97497 -9.96868 -9.96854 -9.95057 -9.92920 -9.92729 -9.92529 -9.91755 -9.91294 -9.91286 -9.91127 -9.90849 -9.18643 -7.01200 -6.99848 -6.99827 -0.95135 -0.87725 -0.85739 -0.81564 -0.77068 -0.76667 -0.72138 -0.68820 -0.68320 -0.66218 -0.60613 -0.59075 -0.58039 -0.53806 -0.52008 -0.50908 -0.49404 -0.47685 -0.45652 -0.43586 -0.42648 -0.41288 -0.40157 -0.39483 -0.39131 -0.38862 -0.36430 -0.35433 -0.35370 -0.35029 -0.33450 -0.32683 -0.31366 -0.30843 -0.29102 -0.27306 -0.26574 -0.24114 -0.22613 -0.20863 -0.20487 -0.18193 -0.07932 -0.06692 -0.04058 -0.02742 -0.00653 0.01871 0.04265 0.05850 0.08173 0.08753 0.09490 0.11807 0.12972 0.14039 0.14135 0.14840 0.15867 0.16782 0.18011 0.18694 0.19275 0.20374 0.21177 0.21902 0.22127 0.24629 0.24815 0.26062 0.26359 0.27483 0.27650 0.28625 0.29029 0.30309 0.31028 0.31331 0.31403 0.33002 0.34048 0.34219 0.35471 0.36154 0.36238 0.37001 0.37320 0.38262 0.38716 0.38854 0.39738 0.41187 0.41485 0.41698 0.42279 0.43346 0.43899 0.45622 0.46224 0.46704 0.49801 0.50154 0.51890 0.52338 0.52585 0.54019 0.55073 0.56225 0.59890 0.60926 0.61956 0.62212 0.65300 0.66052 0.66199 0.67430 0.68404 0.69678 0.72152 0.73598 0.77514 0.78765 0.80044 0.81178 0.83210 0.84768 0.86941 0.88187 0.89170 0.91150 0.94291 0.94914 0.96729 0.99466 1.00065 1.01323 1.02405 1.05019 1.08250 1.10805 1.12995 1.13369 1.15810 1.17893 1.19353 1.23256 1.27378 1.28300 1.33537 1.41579 1.43856 1.44873 1.46680 1.72437 5.87387 5.91115 5.97346 8.88089 22.23254 22.44298 22.51118 22.55429 22.57315 22.58730 22.60749 22.66192 22.68023 22.71018 22.73573 22.77103 22.79033 31.47447 31.50481 41.57702 217.79071 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 N N C C C C C C C C C C C C C H H H H H H H H H -0.079847 -0.268278 -0.445250 -0.696526 0.256506 0.479212 0.336440 0.082707 -0.021779 -0.328400 -0.640681 -0.327463 -0.348821 0.570670 -0.512494 -0.233834 -0.247951 0.329478 0.245447 0.221270 0.283927 0.221586 0.257879 0.241205 0.310449 0.314546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.079847 -0.268278 -0.115772 -0.071531 0.256506 0.479212 0.336440 0.082707 -0.021779 -0.082952 -0.419411 -0.327463 -0.064894 0.570670 -0.290908 0.024045 -0.006746 0.00000 -1.94944747e+00 -6.82828031e-01 3.47946990e-03 2.90318946e+02 1.63463375e+01 1.99199855e+02 8.93365839e-03 6.43924394e-03 6.37900767e+01 -7.6480 -5.4660 0.0015 0.0025 0.0026 3.4781 25.6701 62.1830 105.5083 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 25.6082 62.1692 105.5082 182.3919 184.9941 219.2337 237.3092 251.0237 295.9795 341.1680 346.1094 382.0607 388.5339 401.7304 420.3199 442.4230 449.8250 476.5920 498.5838 545.0051 570.3012 627.0819 630.6488 663.8113 679.6696 713.8676 734.1188 752.4125 767.7738 775.4049 806.6985 820.7871 821.4645 852.3842 935.4116 948.7232 966.5504 984.8920 997.9607 1042.1685 1083.5954 1091.6717 1149.1503 1160.2737 1194.6983 1230.2193 1267.1217 1290.8594 1323.3164 1338.4442 1359.6921 1385.0392 1407.6433 1423.0047 1437.3798 1488.1875 1529.6466 1543.9409 1576.3556 1600.8081 1626.0914 1642.2052 1652.4122 3115.5566 3134.1616 3149.7411 3164.5691 3178.6230 3228.3622 3518.1368 3564.0430 3703.5394 6.0908 4.6881 7.7867 7.2930 4.5788 5.1868 8.6004 4.6251 8.3516 6.6930 4.1760 5.4565 1.0367 1.3033 6.0999 2.7709 6.0014 4.4431 7.8272 3.7476 6.8159 2.8669 6.1855 2.5819 6.2848 2.2134 6.1784 2.2276 1.7625 7.1340 1.5279 2.4882 6.2801 2.1269 1.3713 1.3892 3.0090 5.9361 1.3438 1.5686 5.3001 1.7910 2.0561 1.3263 1.3720 1.4787 2.2059 2.4379 2.8961 2.8665 7.3846 2.1041 3.3235 3.2674 3.4570 4.0914 3.9840 5.7595 7.3955 6.2624 4.7227 1.4994 3.0578 1.0913 1.0914 1.0868 1.0924 1.1001 1.0908 1.0763 1.0451 1.1040 0.0024 0.0107 0.0511 0.1429 0.0923 0.1469 0.2854 0.1717 0.4311 0.4590 0.2947 0.4693 0.0922 0.1239 0.6349 0.3196 0.7155 0.5946 1.1464 0.6559 1.3061 0.6642 1.4494 0.6703 1.7105 0.6646 1.9618 0.7430 0.6121 2.5272 0.5858 0.9876 2.4969 0.9105 0.7070 0.7367 1.6562 3.3926 0.7885 1.0038 3.6666 1.2575 1.5998 1.0520 1.1537 1.3186 2.0868 2.3935 2.9881 3.0255 8.0437 2.3782 3.8800 3.8982 4.2081 5.3387 5.4923 8.0891 10.8274 9.4552 7.3575 2.3825 4.9192 6.2409 6.3163 6.3523 6.4455 6.5490 6.6984 7.8486 7.8215 8.9220 0.3898 4.9831 0.0633 2.5821 0.0000 0.0025 1.4870 9.3109 0.7507 8.9292 13.1423 1.2681 1.8365 298.9653 4.7539 0.0009 9.7401 0.3442 0.7636 0.2522 4.5822 0.7138 19.5422 25.5979 0.7288 0.1876 18.3804 53.3889 75.0736 3.9691 1.0488 34.4642 18.6685 91.9510 0.3101 0.0348 1.8490 0.8942 2.0369 3.3124 37.6583 28.0277 14.8936 2.5478 26.6057 17.1995 4.4119 6.6540 91.4410 74.0488 25.1682 3.2265 24.6867 101.0977 73.1132 0.0699 37.7566 46.5358 23.8760 102.4865 467.1036 16.6296 573.6240 18.6786 18.9052 2.5093 0.3650 14.0429 9.3336 27.8589 131.9990 23.5335 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.29 0.00 0.00 -0.44 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 -0.42 0.00 0.00 -0.09 0.00 0.00 -0.28 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 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