Gaussian 09 GINC-KIMIK2073 CBGUSER 000035538 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 524.7007 0 1 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-308.inp" -scrdir="/scratch/" chk=000035538.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035538 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 35 35 35 35 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 22 22 22 15 15 16 16 19 19 19 20 20 20 21 22 17 18 18 21 17 21 17 19 18 20 23 24 25 1.8507 1.8508 1.8507 1.8508 1.8112 1.806 1.8059 1.8112 1.8061 1.8059 1.7812 1.8153 1.3429 1.3427 1.3428 1.3427 1.3427 1.3428 1.4909 1.5885 1.4909 1.5885 1.0935 1.0934 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 17 18 17 1 1 1 2 2 17 3 3 3 4 4 18 12 12 14 12 12 13 5 5 5 6 6 7 8 8 8 9 9 10 11 11 13 11 11 11 23 23 24 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 22 18 21 21 2 17 19 17 19 19 4 18 20 18 20 20 14 15 15 13 16 16 6 7 15 7 15 15 9 10 16 10 16 16 13 14 14 23 24 25 24 25 25 101.77 113.369 113.37 113.3741 101.0351 111.1713 108.3746 111.1707 108.3647 115.678 101.0273 111.1744 108.3757 111.1726 108.3647 115.6785 126.6246 116.6555 116.7197 126.6305 116.7144 116.6551 106.3917 106.4071 114.0277 106.8166 111.3794 111.3811 106.3936 106.4017 114.0233 106.8227 111.3807 111.3822 116.6856 116.6826 126.6317 110.6683 110.4746 109.052 109.5886 108.4219 108.5808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 18 18 17 17 21 21 18 18 21 21 17 17 1 1 2 2 19 19 1 1 1 2 2 2 17 17 17 3 3 4 4 20 20 3 3 3 4 4 4 18 18 18 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 22 22 22 17 17 18 18 18 18 21 21 17 17 21 21 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 14 23 24 25 14 15 13 16 12 16 11 14 12 15 11 13 12 14 12 14 12 14 5 6 7 5 6 7 5 6 7 12 13 12 13 12 13 8 9 10 8 9 10 8 9 10 -30.1218 149.9981 65.5995 -55.9571 -175.2177 0.0026 -179.8693 -0.0064 179.9075 0.0129 -179.9011 -179.8837 -0.0171 -0.006 179.8659 179.8806 0.014 -145.8612 34.2538 -34.1384 145.9766 89.9932 -89.8918 54.4081 -66.0119 174.8495 -54.4234 -174.8434 66.018 179.9969 59.5769 -59.5617 34.1534 -145.9238 145.8696 -34.2076 -89.9968 89.926 54.4068 -66.0135 174.8387 -54.4162 -174.8365 66.0157 -179.9989 59.5808 -59.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 16653 NPrTT= 75151 LenC2= 12302 LenP2D= 33708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.46D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00237 0.00661 0.01178 0.01285 0.01374 0.02228 0.02387 0.02425 0.02463 0.03692 0.05298 0.06353 0.07006 0.07844 0.07935 0.08368 0.08665 0.09028 0.09786 0.09876 0.10399 0.13166 0.14844 0.15593 0.15996 0.16132 0.18432 0.19197 0.20713 0.20770 0.22256 0.22508 0.22543 0.22839 0.22978 0.24567 0.24680 0.24967 0.24990 0.24999 0.25000 0.25000 0.25001 0.25041 0.25080 0.25140 0.25252 0.25273 0.25427 0.25567 0.25650 0.26036 0.26625 0.27612 0.28158 0.31455 0.33210 0.34300 0.34407 0.34478 0.34516 0.41565 0.50923 0.51899 0.54147 0.56103 0.56603 0.58310 RFO step: Lambda=-1.54046294D-07. 1 2 0.00113890 0.00000057 0.00000043 0.00000005 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 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 3.52204 3.51559 3.51010 3.53063 3.49410 3.51156 3.51696 3.49235 3.51254 3.52008 3.38350 3.56213 2.58316 2.56969 2.56411 2.58434 2.55547 2.59223 2.92308 2.97539 2.92279 2.97564 2.07523 2.07561 2.07967 1.75163 2.00449 2.01030 2.00936 1.87561 1.90268 1.89854 1.90654 1.90052 1.97730 1.87505 1.91050 1.89880 1.90009 1.89656 1.97999 2.18536 2.05134 2.04648 2.18540 2.05689 2.04088 1.89685 1.89844 1.94448 1.88534 1.92511 1.91244 1.90277 1.88981 1.94548 1.88296 1.90956 1.93194 2.09253 2.01997 2.17065 1.91416 1.91410 1.83307 1.92088 1.94045 1.93929 -0.01504 3.13510 1.05727 -1.05407 -3.13929 -0.02661 3.11588 0.02024 -3.12421 0.01007 -3.12869 3.11223 -0.03869 0.00173 -3.14076 -3.11735 0.03322 -2.55029 0.59212 -0.50548 2.63694 1.61635 -1.52442 1.03431 -1.07386 3.13600 -1.00480 -3.11297 1.09688 -3.13000 1.04501 -1.02832 0.46220 -2.68201 2.50711 -0.63710 -1.66211 1.47686 0.99280 -1.11303 3.09737 -1.04361 3.13374 1.06096 3.12363 1.01780 -1.05498 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00006 -0.00007 0.00002 -0.00002 0.00005 0.00005 -0.00008 0.00006 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00002 -0.00002 -0.00002 0.00008 -0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00006 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00045 -0.00010 -0.00009 -0.00010 0.00013 -0.00016 -0.00012 0.00008 -0.00001 -0.00021 -0.00030 0.00013 -0.00003 0.00026 0.00030 -0.00012 0.00008 -0.00019 0.00008 -0.00018 0.00008 -0.00019 0.00012 0.00010 0.00012 0.00008 0.00006 0.00008 0.00009 0.00008 0.00010 0.00013 0.00031 0.00014 0.00033 0.00015 0.00033 0.00005 0.00003 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00007 0.00014 -0.00001 0.00003 0.00000 0.00018 -0.00006 0.00001 0.00033 -0.00017 0.00024 -0.00049 -0.00011 0.00009 0.00005 0.00008 0.00017 -0.00021 0.00012 -0.00007 0.00011 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00013 -0.00010 -0.00004 -0.00007 0.00012 -0.00008 -0.00010 0.00002 0.00011 -0.00010 0.00004 0.00001 -0.00005 -0.00010 0.00018 -0.00009 -0.00006 0.00014 -0.00008 0.00003 0.00005 0.00000 -0.00004 -0.00006 0.00006 -0.00030 0.00034 -0.00009 -0.00009 -0.00015 0.00008 0.00004 0.00021 -0.00015 -0.00001 0.00016 0.00014 0.00029 0.00008 -0.00015 -0.00018 -0.00015 0.00048 0.00005 -0.00062 -0.00071 -0.00072 -0.00072 0.00015 0.00005 0.00058 0.00044 -0.00009 -0.00081 -0.00034 0.00081 -0.00006 0.00022 -0.00024 -0.00196 -0.00116 -0.00202 -0.00123 -0.00200 -0.00121 -0.00056 -0.00032 -0.00042 -0.00044 -0.00020 -0.00030 -0.00040 -0.00016 -0.00026 -0.00052 -0.00004 -0.00065 -0.00016 -0.00070 -0.00021 -0.00017 0.00001 -0.00024 0.00000 0.00018 -0.00007 0.00002 0.00020 -0.00005 -0.00006 0.00016 0.00001 0.00003 0.00002 0.00021 -0.00007 0.00004 0.00032 -0.00014 0.00027 -0.00050 -0.00011 0.00011 0.00005 0.00010 0.00019 -0.00023 0.00013 -0.00008 0.00011 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00012 -0.00010 -0.00003 -0.00004 0.00009 -0.00007 -0.00012 0.00002 0.00011 -0.00007 0.00001 0.00002 -0.00006 -0.00009 0.00017 -0.00009 -0.00004 0.00013 -0.00008 0.00002 0.00006 0.00002 -0.00004 -0.00005 0.00005 -0.00032 0.00033 -0.00009 -0.00006 -0.00014 0.00007 0.00004 0.00017 -0.00015 -0.00001 0.00017 0.00014 0.00031 0.00008 -0.00016 -0.00018 -0.00016 0.00042 -0.00041 -0.00072 -0.00081 -0.00082 -0.00058 -0.00001 -0.00007 0.00066 0.00043 -0.00029 -0.00111 -0.00020 0.00078 0.00020 0.00051 -0.00036 -0.00188 -0.00135 -0.00194 -0.00141 -0.00193 -0.00140 -0.00044 -0.00022 -0.00030 -0.00037 -0.00014 -0.00023 -0.00031 -0.00008 -0.00016 -0.00040 0.00027 -0.00050 0.00016 -0.00055 0.00012 -0.00012 0.00005 -0.00017 0.00000 0.00016 -0.00005 0.00002 0.00019 -0.00003 3.52197 3.51575 3.51011 3.53065 3.49413 3.51177 3.51689 3.49238 3.51286 3.51994 3.38377 3.56163 2.58305 2.56980 2.56415 2.58444 2.55566 2.59200 2.92321 2.97531 2.92290 2.97564 2.07525 2.07562 2.07965 1.75164 2.00461 2.01020 2.00932 1.87557 1.90276 1.89847 1.90642 1.90053 1.97742 1.87498 1.91050 1.89883 1.90004 1.89647 1.98016 2.18527 2.05130 2.04661 2.18533 2.05691 2.04094 1.89687 1.89840 1.94443 1.88540 1.92479 1.91277 1.90268 1.88975 1.94534 1.88303 1.90961 1.93211 2.09238 2.01996 2.17082 1.91430 1.91441 1.83315 1.92072 1.94027 1.93913 -0.01462 3.13469 1.05655 -1.05487 -3.14011 -0.02719 3.11587 0.02017 -3.12355 0.01050 -3.12899 3.11113 -0.03889 0.00251 -3.14055 -3.11684 0.03287 -2.55217 0.59078 -0.50742 2.63553 1.61443 -1.52581 1.03387 -1.07408 3.13570 -1.00517 -3.11312 1.09666 -3.13031 1.04492 -1.02849 0.46181 -2.68173 2.50661 -0.63693 -1.66266 1.47698 0.99268 -1.11298 3.09720 -1.04362 3.13391 1.06091 3.12365 1.01799 -1.05501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000026 0.003909 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.453119e-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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 22 22 22 15 15 16 16 19 19 19 20 20 20 21 22 17 18 18 21 17 21 17 19 18 20 23 24 25 1.8638 1.8604 1.8575 1.8683 1.849 1.8582 1.8611 1.8481 1.8588 1.8627 1.7905 1.885 1.3669 1.3598 1.3569 1.3676 1.3523 1.3718 1.5468 1.5745 1.5467 1.5746 1.0982 1.0984 1.1005 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 21 17 18 17 1 1 1 2 2 17 3 3 3 4 4 18 12 12 14 12 12 13 5 5 5 6 6 7 8 8 8 9 9 10 11 11 13 11 11 11 23 23 24 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 22 18 21 21 2 17 19 17 19 19 4 18 20 18 20 20 14 15 15 13 16 16 6 7 15 7 15 15 9 10 16 10 16 16 13 14 14 23 24 25 24 25 25 100.3608 114.8486 115.1818 115.1277 107.4643 109.0154 108.7785 109.2365 108.8915 113.2912 107.4324 109.4633 108.7934 108.8673 108.6651 113.445 125.212 117.5333 117.2547 125.2144 117.8513 116.9341 108.6815 108.7725 111.4105 108.0221 110.3005 109.5746 109.0206 108.2781 111.4675 107.8858 109.4099 110.6922 119.8934 115.7356 124.3691 109.6732 109.6696 105.0274 110.0581 111.1794 111.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 22 22 21 21 21 18 18 17 17 21 21 18 18 21 21 17 17 1 1 2 2 19 19 1 1 1 2 2 2 17 17 17 3 3 4 4 20 20 3 3 3 4 4 4 18 18 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 22 22 22 17 17 18 18 18 18 21 21 17 17 21 21 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 13 14 23 24 25 14 15 13 16 12 16 11 14 12 15 11 13 12 14 12 14 12 14 5 6 7 5 6 7 5 6 7 12 13 12 13 12 13 8 9 10 8 9 10 8 9 -0.8619 179.6279 60.5773 -60.3936 -179.8681 -1.5244 178.5268 1.1597 -179.0039 0.5768 -179.2609 178.3178 -2.2167 0.099 -179.9521 -178.611 1.9034 -146.1209 33.9262 -28.9618 151.0854 92.6101 -87.3428 59.2619 -61.5276 179.6794 -57.5708 -178.3603 62.8467 -179.336 59.8745 -58.9185 26.4824 -153.6676 143.647 -36.5029 -95.2321 84.6179 56.8832 -63.7719 177.4663 -59.7946 179.5503 60.7885 178.971 58.3159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 524.7007 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288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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|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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74690 -100.74443 -100.74150 -100.74149 -100.74135 -100.73787 -100.73403 -100.73214 -100.72989 -100.72975 -88.13179 -14.06981 -14.06968 -14.06752 -10.10919 -10.10529 -10.08189 -10.07900 -10.04985 -10.04917 -10.04614 -9.94150 -9.22693 -9.22435 -9.22146 -9.22131 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10PZ 10 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 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 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97517 1.01030 1.09661 0.91342 1.79301 1.79552 1.79814 0.22810 0.22794 0.22763 0.79985 0.83139 0.86601 0.72622 0.74419 0.84239 0.74388 1.22395 0.97519 1.01026 1.09725 0.91379 1.80413 1.79061 1.79191 0.22679 0.22848 0.22834 0.94609 0.76692 0.78442 0.92223 0.66287 0.72471 0.74388 1.22395 0.97520 1.01025 1.09761 0.91384 1.80394 1.79077 1.79192 0.22684 0.22842 0.22833 0.94333 0.76950 0.78462 0.91187 0.66959 0.72467 0.74387 1.22396 0.97514 1.01033 1.09585 0.91357 1.79043 1.79856 1.79774 0.22844 0.22760 0.22770 0.76556 0.87107 0.86036 0.67577 0.80840 0.83741 0.74388 1.22395 0.97511 1.01040 1.09884 0.89575 1.78402 1.79950 1.80344 0.22896 0.22722 0.22673 0.68404 0.88659 0.93856 0.52002 0.82975 0.91292 0.74388 1.22395 0.97506 1.01045 1.09801 0.89832 1.80311 1.79156 1.79243 0.22685 0.22797 0.22799 0.93301 0.78389 0.79428 0.91185 0.64286 0.72088 0.74388 1.22395 0.97505 1.01049 1.09826 0.89760 1.79603 1.79228 1.79878 0.22746 0.22801 0.22726 0.84214 0.79212 0.87741 0.74442 0.68915 0.84028 0.74388 1.22395 0.97512 1.01039 1.09908 0.89585 1.78754 1.79602 1.80338 0.22856 0.22760 0.22672 0.73021 0.84113 0.93781 0.58907 0.76173 0.90960 0.74388 1.22395 0.97508 1.01046 1.09887 0.89772 1.79335 1.79524 1.79844 0.22771 0.22768 0.22728 0.80766 0.83075 0.87318 0.68358 0.75205 0.83162 0.74387 1.22396 0.97499 1.01052 1.09698 0.89744 1.80201 1.79253 1.79266 0.22701 0.22790 0.22799 0.91831 0.79594 0.79705 0.89289 0.66949 0.72655 0.74106 1.22732 0.97808 1.00684 1.09432 0.82058 1.79870 1.79276 1.80467 0.20996 0.21153 0.20963 0.71511 0.63053 0.78271 0.48947 0.39226 0.73774 1.15977 0.83009 0.90118 0.72085 0.92988 1.15622 0.85395 -0.17678 0.25526 0.25640 1.15975 0.83014 0.89694 0.71904 1.12686 0.96903 0.84912 0.15175 -0.09340 0.25565 1.15976 0.83015 0.89929 0.72181 1.09408 0.99939 0.84591 0.09343 -0.04021 0.24444 1.17466 0.81362 0.69509 1.06618 0.87024 0.78149 0.80052 0.17828 0.17734 0.09644 1.17466 0.81361 0.69520 1.06649 0.84849 0.80438 0.79892 0.17767 0.17539 0.09694 1.17432 0.81398 0.78013 0.25177 0.91058 0.89012 0.78141 -0.21140 0.11909 0.19500 1.17432 0.81398 0.78028 0.24870 0.90633 0.89328 0.78335 -0.14053 0.04160 0.18575 1.17474 0.81368 0.70882 0.94144 0.80276 0.79686 0.83686 0.22424 0.20933 0.19354 1.17474 0.81368 0.70906 0.94142 0.80112 0.79982 0.83510 0.21995 0.21236 0.19350 1.17432 0.81408 0.77701 0.52238 0.88911 0.91542 0.78736 0.28417 0.07619 0.21828 1.17418 0.81435 0.72596 0.81983 0.84971 0.96818 0.92369 0.14770 0.22906 0.21474 0.50560 0.19538 0.50753 0.21247 0.50647 0.22244 -1.9492 2.4270 -1.4195 3.4212 -207.1680 -195.8435 -201.1976 -8.6822 2.4097 -4.3744 -5.7649 5.5595 0.2054 -8.6822 2.4097 -4.3744 -21.5960 148.3194 34.7226 -44.1654 43.9810 10.0841 -7.6838 44.4327 -9.4666 10.3308 -9608.7329 -4166.7216 -2080.0937 -94.6022 20.0773 -229.1387 -124.3697 24.1234 -47.0563 -2265.9217 -1970.1177 -1036.5632 -19.1345 51.1985 -34.7240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.7007 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002638 0.000000 6.542369 4.495497 0.000000 7.444295 6.491439 3.003351 0.000000 3.330351 3.308267 7.253276 8.979961 0.000000 3.341656 4.497721 7.097294 7.867202 3.012130 0.000000 4.495089 3.346341 5.235053 6.931431 3.016170 3.009427 0.000000 9.010436 7.313220 3.296118 3.338298 9.376824 8.519077 6.655172 0.000000 6.970048 5.383439 3.350963 4.494248 6.691387 5.851952 3.780413 3.018178 0.000000 7.896603 7.185741 4.501892 3.342501 8.597711 6.846237 5.966077 3.007411 3.008579 0.000000 5.241218 6.625488 6.688157 5.345516 7.475934 5.118681 6.500190 7.524445 6.465755 5.147979 0.000000 3.985266 2.936358 2.930557 3.969575 5.010890 4.291255 3.303284 5.025245 3.339956 4.338002 4.515380 0.000000 5.176526 5.178216 4.007171 2.966233 6.886102 5.195874 5.158646 4.960951 4.145712 3.224035 2.741668 2.412078 0.000000 2.954037 3.993784 5.193337 5.176868 4.975606 3.245639 4.189078 6.883605 5.140676 5.205845 2.687086 2.414328 2.422808 0.000000 1.863782 1.860371 5.083085 6.360410 2.832555 2.821755 2.811805 7.410806 5.195800 6.518771 5.157876 2.493209 4.266692 2.477343 0.000000 6.380094 5.086561 1.857464 1.868327 7.388425 6.458830 5.142301 2.832819 2.807100 2.832343 5.215691 2.491278 2.476794 4.268007 4.983707 0.000000 2.782988 2.783859 4.256891 4.981050 4.249567 3.253319 3.227272 6.301049 4.378665 5.156863 3.932635 1.366949 2.719967 1.352296 1.546830 3.722818 0.000000 4.989583 4.247418 2.785119 2.784201 6.285974 5.115676 4.354085 4.250598 3.218236 3.274620 3.972120 1.359823 1.356868 2.721355 3.718673 1.546675 2.297802 0.000000 2.800369 2.799436 5.937968 7.333987 1.849000 1.858239 1.861094 7.835728 5.184082 6.807519 5.835419 3.401120 5.109883 3.339489 1.574506 5.761157 2.607251 4.577575 0.000000 7.362146 6.009579 2.795386 2.802356 7.855291 6.742905 5.186527 1.848070 1.858756 1.862746 5.862431 3.425892 3.315760 5.106444 5.793197 1.574642 4.598159 2.609537 6.199923 0.000000 4.270358 5.017005 5.031945 4.275503 6.263785 4.313294 5.021250 6.246099 4.975343 4.291631 1.790471 2.725853 1.367572 1.371750 3.719563 3.716447 2.299091 2.300096 4.535059 4.511073 0.000000 6.891067 7.780278 6.696372 4.605362 9.000271 6.669773 7.549678 6.866768 6.521867 4.415715 1.884997 5.230580 2.889576 4.119944 6.540790 5.002897 5.107093 4.235269 7.249101 5.475486 2.823646 0.000000 6.985794 7.657552 6.228751 3.911049 9.261255 7.195188 7.813112 6.562303 6.574101 4.496369 2.480515 5.123004 2.774267 4.318020 6.629989 4.633669 5.159715 4.035070 7.529433 5.317944 3.003568 1.098164 0.000000 7.228920 7.833328 6.427121 4.375720 8.974525 6.587328 7.207047 6.165498 5.826772 3.502954 2.480605 5.098971 2.783055 4.313255 6.615554 4.623013 5.144615 4.023311 7.161941 4.798063 3.001890 1.098363 1.799928 0.000000 7.621064 8.757320 7.785498 5.578653 9.813814 7.347891 8.487050 7.833375 7.543050 5.298841 2.416627 6.290081 3.980871 4.971571 7.437621 6.087292 6.065307 5.331074 8.100816 6.501655 3.766650 1.100515 1.813936 1.813380 0.000000 0.1922426 0.0958663 0.0810744 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= 293 295 295 295 295 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 16653 NPrTT= 75151 LenC2= 12231 LenP2D= 33468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.68D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 296 296 296 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -5467.61223520767 -5467.54872603766 0.063509170008 -5467.79011502180 -0.241388984137 -5467.86082547108 -0.070710449276 -5467.91158110022 -0.050755629145 -5467.91905325767 -0.007472157449 -5467.92060981249 -0.001556554820 -5467.92066617888 -0.000056366389 -5467.92067649481 -0.000010315929 -5467.92116078913 -0.000484294324 -5467.92116272972 -0.000001940591 -5467.92116167694 0.000001052787 -5467.92116323142 -0.000001554488 -5467.92116329768 -0.000000066251 -5467.92116329911 -0.000000001430 -5467.92116329912 -0.000000000016 -5467.92116329927 -0.000000000146 -5467.92116329928 -0.000000000013 -5467.92116330 18 5.453251806998e+03 -2.101882960116e+04 6.073758913088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318156 IEndB= 318156 NGot= 402653184 MDV= 402450579 LenX= 402450579 LenY= 402351542 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.66889661e-01 9.54849018e-01 -5.58483616e-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 17 17 17 17 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 0.005259862 0.015740885 -0.003922053 -0.009232210 -0.014091053 0.001039347 0.011271083 -0.012214360 0.000537910 -0.008448177 0.014890899 -0.003519682 0.017964166 -0.006699499 0.011633810 -0.001533594 0.024907926 -0.011218817 -0.020777702 -0.016541477 -0.004271689 -0.016238965 -0.009139002 0.011937415 0.022655789 -0.012393284 -0.004753562 -0.003549212 0.025262049 -0.012182339 0.027708298 0.015595616 0.004400080 -0.000942971 -0.009558101 -0.001128318 -0.010666754 -0.007934162 -0.000000145 0.010920073 0.000743779 0.002728569 0.036736124 -0.016570167 0.003343027 -0.032050348 -0.023139183 0.004580184 0.012030751 0.000410372 0.001115377 -0.011505717 -0.003863205 -0.001542723 -0.002835421 0.002881402 0.007929722 0.003389606 0.001966003 0.008851530 -0.007323419 0.032807632 -0.009426917 -0.023338947 -0.003287718 -0.004912184 -0.003494331 -0.002652576 0.001201924 -0.000026779 -0.003391576 -0.003137414 0.004028796 0.006268803 0.000716947 0.036736124 0.012713932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -5467.94987566263 -5467.94989649649 -0.000020833852 -5467.94989641283 0.000000083652 -5467.94989674624 -0.000000333404 -5467.94989681404 -0.000000067797 -5467.94989682813 -0.000000014097 -5467.94989682871 -0.000000000582 -5467.94989682863 0.000000000084 -5467.94989682868 -0.000000000051 -5467.94989683 9 5.452009159629e+03 -2.092649399165e+04 6.028588655652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318156 IEndB= 318156 NGot= 402653184 MDV= 402450579 LenX= 402450579 LenY= 402351542 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97518 1.01041 1.09783 0.91464 1.79470 1.79222 1.79945 0.22794 0.22826 0.22749 0.82143 0.78846 0.88285 0.76351 0.70231 0.86235 0.74388 1.22395 0.97521 1.01031 1.09892 0.91383 1.80394 1.79070 1.79171 0.22681 0.22840 0.22838 0.94362 0.76884 0.78139 0.92144 0.68039 0.71955 0.74388 1.22395 0.97524 1.01023 1.09978 0.91313 1.80337 1.79024 1.79272 0.22685 0.22842 0.22824 0.93630 0.76326 0.79484 0.90506 0.67134 0.73665 0.74388 1.22396 0.97513 1.01051 1.09658 0.91560 1.79165 1.79580 1.79896 0.22834 0.22792 0.22760 0.78082 0.83468 0.87584 0.71005 0.77603 0.85765 0.74388 1.22394 0.97521 1.01046 1.10090 0.90142 1.78414 1.79945 1.80273 0.22906 0.22731 0.22694 0.68395 0.88486 0.92755 0.55303 0.84284 0.90982 0.74389 1.22394 0.97521 1.01055 1.10067 0.90315 1.80293 1.79132 1.79201 0.22697 0.22818 0.22825 0.92945 0.77837 0.78592 0.91918 0.67582 0.72844 0.74389 1.22394 0.97519 1.01061 1.10050 0.90285 1.79487 1.79163 1.79974 0.22775 0.22828 0.22737 0.82489 0.78110 0.88743 0.75228 0.70654 0.86949 0.74389 1.22394 0.97522 1.01043 1.10122 0.90135 1.78721 1.79616 1.80294 0.22870 0.22768 0.22690 0.72439 0.84175 0.93045 0.60935 0.77953 0.91308 0.74389 1.22394 0.97523 1.01056 1.10113 0.90300 1.79173 1.79535 1.79913 0.22807 0.22784 0.22741 0.78415 0.83004 0.87975 0.68750 0.77673 0.85682 0.74388 1.22395 0.97513 1.01066 1.09948 0.90223 1.80198 1.79135 1.79301 0.22714 0.22825 0.22818 0.91634 0.77772 0.79864 0.90441 0.68464 0.75133 0.74109 1.22726 0.97884 1.00639 1.09943 0.83577 1.79426 1.79290 1.80724 0.21085 0.21149 0.20942 0.65524 0.63129 0.81214 0.41971 0.40838 0.82428 1.15980 0.83012 0.89816 0.73627 0.91566 1.13927 0.86581 -0.16738 0.27111 0.26379 1.15975 0.83020 0.89183 0.73307 1.12005 0.95417 0.85870 0.16888 -0.07638 0.25287 1.15977 0.83018 0.89555 0.73531 1.08642 0.98881 0.84917 0.11634 -0.01224 0.23478 1.17472 0.81366 0.69736 1.02357 0.85837 0.77527 0.79170 0.17203 0.17904 0.09176 1.17472 0.81365 0.69733 1.02808 0.83862 0.79250 0.79297 0.17727 0.17406 0.08799 1.17441 0.81406 0.77718 0.30276 0.88989 0.86839 0.77834 -0.15957 0.13259 0.18485 1.17441 0.81406 0.77731 0.29847 0.88860 0.87146 0.77860 -0.11241 0.06643 0.18522 1.17489 0.81366 0.71515 0.92535 0.78041 0.77248 0.81653 0.20528 0.20117 0.15971 1.17489 0.81366 0.71537 0.92614 0.77654 0.77411 0.81770 0.20327 0.20405 0.15844 1.17442 0.81412 0.77722 0.53118 0.86909 0.89814 0.78530 0.26485 0.07331 0.21667 1.17428 0.81431 0.72917 0.81959 0.76264 0.95894 0.97105 0.11861 0.21385 0.25426 0.50394 0.20457 0.50416 0.20842 0.50481 0.24131 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C H H H 0.143156 0.148731 0.156492 0.129026 0.172505 0.155753 0.151639 0.175804 0.157739 0.141681 0.334019 0.087402 0.106873 0.115908 -0.577481 -0.577183 0.237098 0.257855 -0.564626 -0.564172 -0.404303 -0.816699 0.291488 0.287414 0.253879 0.00000 -8.39341233e-01 1.10499970e+00 -3.05920537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1334 2.8086 -0.7776 3.6117 -206.4583 -192.5617 -202.8078 -9.3668 1.6484 -2.8483 -5.8490 8.0476 -2.1986 -9.3668 1.6484 -2.8483 -39.9036 169.9728 58.4131 -53.8860 51.3171 20.9333 -13.6444 44.9709 7.4669 7.7886 -10010.2528 -4185.0241 -2025.0714 -54.4967 -80.5138 -202.0674 -7.7762 -87.8666 53.0160 -2329.9314 -2033.5055 -1047.7894 4.0395 5.2121 -23.3406 0 -5467.9498968 3.523E-9 4.439E-5 -4.3485908,5.9831629,-1.6345721,-6.9639563,1.2255252,-2.1176771 C01 [X(C8H3Cl10N3S1)] -0.8393412 1.1049997 -0.3059205 @ -0.000018464 -0.000028430 -0.000018234 -0.000000667 -0.000002347 0.000017756 0.000001179 0.000021985 0.000000047 0.000020518 -0.000010198 0.000013103 -0.000007558 0.000000646 -0.000030023 0.000011548 0.000043012 -0.000041736 0.000032539 0.000006189 -0.000023309 0.000005818 0.000007997 -0.000008818 0.000017445 -0.000045846 -0.000032682 -0.000020420 -0.000027188 0.000001538 -0.000063053 0.000016483 -0.000033862 0.000077038 0.000035159 -0.000028677 -0.000051178 -0.000021704 0.000013485 -0.000088072 0.000077351 -0.000047537 0.000105031 0.000033740 -0.000030553 -0.000044772 -0.000057131 0.000031566 -0.000090049 -0.000063232 0.000043020 0.000010059 0.000042153 -0.000057046 -0.000072686 -0.000088490 0.000059996 -0.000015501 0.000079816 0.000030647 0.000134906 -0.000007525 0.000102573 0.000087852 0.000003815 -0.000004228 -0.000008427 0.000000764 0.000008888 -0.000018226 0.000006817 0.000012724 -0.000004858 -0.000023837 0.000021359 524.7007 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000035538 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H3Cl10N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 524.7007 0 1 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24420.inp" -scrdir="/scratch/" chk=000035538-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 000035538 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 35 35 35 35 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000184 0.000059 0.108596 0.034066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.090706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3977.9463222637 314 672 314 129 129 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 25 25 25 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 0 524.7007 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002638 0.000000 6.542369 4.495497 0.000000 7.444294 6.491438 3.003351 0.000000 3.330350 3.308268 7.253276 8.979960 0.000000 3.341656 4.497722 7.097294 7.867202 3.012130 0.000000 4.495089 3.346341 5.235053 6.931430 3.016170 3.009427 0.000000 9.010436 7.313220 3.296117 3.338298 9.376825 8.519077 6.655172 0.000000 6.970048 5.383439 3.350963 4.494248 6.691387 5.851952 3.780413 3.018178 0.000000 7.896603 7.185740 4.501892 3.342500 8.597711 6.846238 5.966077 3.007411 3.008579 0.000000 5.241218 6.625488 6.688157 5.345516 7.475934 5.118681 6.500190 7.524445 6.465755 5.147980 0.000000 3.985266 2.936358 2.930556 3.969574 5.010891 4.291256 3.303285 5.025244 3.339955 4.338002 4.515381 0.000000 5.176526 5.178215 4.007171 2.966232 6.886103 5.195874 5.158647 4.960951 4.145712 3.224036 2.741668 2.412078 0.000000 2.954037 3.993784 5.193337 5.176867 4.975606 3.245639 4.189077 6.883605 5.140675 5.205845 2.687087 2.414328 2.422808 0.000000 1.863782 1.860371 5.083085 6.360409 2.832556 2.821754 2.811805 7.410805 5.195800 6.518771 5.157876 2.493209 4.266691 2.477342 0.000000 6.380094 5.086561 1.857464 1.868327 7.388425 6.458830 5.142301 2.832819 2.807100 2.832343 5.215692 2.491278 2.476794 4.268007 4.983707 0.000000 2.782988 2.783859 4.256891 4.981049 4.249568 3.253319 3.227272 6.301049 4.378665 5.156863 3.932635 1.366949 2.719967 1.352296 1.546830 3.722818 0.000000 4.989582 4.247418 2.785119 2.784201 6.285974 5.115676 4.354085 4.250598 3.218236 3.274620 3.972120 1.359823 1.356868 2.721354 3.718672 1.546675 2.297801 0.000000 2.800369 2.799437 5.937967 7.333987 1.848999 1.858239 1.861094 7.835727 5.184082 6.807519 5.835419 3.401120 5.109884 3.339489 1.574506 5.761157 2.607252 4.577576 0.000000 7.362146 6.009579 2.795385 2.802356 7.855292 6.742906 5.186528 1.848070 1.858757 1.862746 5.862432 3.425892 3.315761 5.106444 5.793197 1.574642 4.598159 2.609538 6.199923 0.000000 4.270358 5.017005 5.031946 4.275503 6.263786 4.313294 5.021250 6.246099 4.975343 4.291631 1.790471 2.725854 1.367573 1.371750 3.719562 3.716447 2.299091 2.300097 4.535060 4.511074 0.000000 6.891067 7.780278 6.696372 4.605361 9.000271 6.669773 7.549678 6.866768 6.521866 4.415715 1.884997 5.230581 2.889576 4.119945 6.540790 5.002897 5.107093 4.235269 7.249102 5.475486 2.823646 0.000000 6.985793 7.657552 6.228751 3.911049 9.261255 7.195188 7.813111 6.562302 6.574100 4.496369 2.480515 5.123004 2.774267 4.318020 6.629988 4.633669 5.159714 4.035069 7.529432 5.317943 3.003567 1.098164 0.000000 7.228920 7.833328 6.427121 4.375720 8.974525 6.587328 7.207047 6.165498 5.826772 3.502955 2.480605 5.098972 2.783055 4.313255 6.615553 4.623014 5.144615 4.023312 7.161942 4.798063 3.001890 1.098362 1.799927 0.000000 7.621064 8.757320 7.785498 5.578652 9.813814 7.347891 8.487050 7.833374 7.543050 5.298840 2.416627 6.290081 3.980871 4.971571 7.437620 6.087292 6.065307 5.331074 8.100816 6.501655 3.766650 1.100515 1.813936 1.813379 0.000000 C8H3Cl10N3S 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 0 524.7007 AuxInfo=1/0/N:22,17,18,21,15,16,19,20,1,2,3,4,5,6,7,8,9,10,12,14,13,11/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,19.2,20.2,21.2/rA:25ClClClClClClClClClClSN2N2N2CCC3C3CCC3CHHH/rB:;;;;;;;;;;;;;s1s2;s3s4;s12s14s15;s12s13s16;s5s6s7s15;s8s9s10s16;s11s13s14;s11;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.1922426 0.0958663 0.0810744 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= 16653 NPrTT= 75151 LenC2= 12231 LenP2D= 33468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.68D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 296 296 296 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -5467.62669808522 -5466.82000971949 0.806688365734 -5467.70239449160 -0.882384772109 -5467.83339861329 -0.131004121688 -5467.92148342915 -0.088084815869 -5467.94304575217 -0.021562323018 -5467.94877969026 -0.005733938084 -5467.94961282252 -0.000833132268 -5467.94970979430 -0.000096971773 -5467.94971783124 -0.000008036939 -5467.94992516193 -0.000207330691 -5467.94992570762 -0.000000545695 -5467.94992530994 0.000000397678 -5467.94992777636 -0.000002466419 -5467.94992795554 -0.000000179172 -5467.94992797037 -0.000000014830 -5467.94992797078 -0.000000000418 -5467.94992797072 0.000000000065 -5467.94992797073 -0.000000000015 -5467.94992797 19 5.452009001687e+03 -2.092649381585e+04 6.028588563928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318652 IEndB= 318652 NGot= 402653184 MDV= 402450083 LenX= 402450083 LenY= 402351046 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 3.06D-14 1.28D-09 XBig12= 6.43D+02 1.27D+01. AX will form 76 AO Fock derivatives at one time. 76 vectors produced by pass 1 Test12= 3.06D-14 1.28D-09 XBig12= 2.88D+02 3.96D+00. 76 vectors produced by pass 2 Test12= 3.06D-14 1.28D-09 XBig12= 3.12D+00 1.96D-01. 75 vectors produced by pass 3 Test12= 3.06D-14 1.28D-09 XBig12= 8.17D-03 8.06D-03. 74 vectors produced by pass 4 Test12= 3.06D-14 1.28D-09 XBig12= 1.06D-05 3.04D-04. 42 vectors produced by pass 5 Test12= 3.06D-14 1.28D-09 XBig12= 5.16D-09 6.64D-06. 3 vectors produced by pass 6 Test12= 3.06D-14 1.28D-09 XBig12= 1.33D-12 8.38D-08. 2 vectors produced by pass 7 Test12= 3.06D-14 1.28D-09 XBig12= 1.02D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 424 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.517 -11.635 264.459 2.760 -24.499 157.116 463.932 -16.586 580.877 4.348 -82.053 285.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.800S Fri May 5 14:08:35 2017 -100.74522 -100.74505 -100.74341 -100.74086 -100.74044 -100.73925 -100.73677 -100.73498 -100.73202 -100.73167 -88.14077 -14.06594 -14.06576 -14.06287 -10.11315 -10.10872 -10.08555 -10.08190 -10.05047 -10.04918 -10.04836 -9.94827 -9.22391 -9.22370 -9.22208 -9.21952 -9.21910 -9.21792 -9.21534 -9.21355 -9.21058 -9.21025 -7.74188 -7.05089 -7.05068 -7.04919 -7.04648 -7.04612 -7.04502 -7.04242 -7.04079 -7.03775 -7.03745 -7.03544 -7.03528 -7.03524 -7.03495 -7.03343 -7.03338 -7.03113 -7.03078 -7.03063 -7.03038 -7.02928 -7.02924 -7.02697 -7.02647 -7.02516 -7.02447 -7.02220 -7.02187 -7.02161 -7.02122 -5.76494 -5.75908 -5.75218 -1.00668 -0.91285 -0.90294 -0.88499 -0.88083 -0.83504 -0.83145 -0.79052 -0.78664 -0.78573 -0.78182 -0.77257 -0.76843 -0.76410 -0.70841 -0.69530 -0.66290 -0.64492 -0.61404 -0.56648 -0.56275 -0.54486 -0.50197 -0.48590 -0.47678 -0.47094 -0.46580 -0.45910 -0.44558 -0.44163 -0.42604 -0.42037 -0.40868 -0.40685 -0.40223 -0.38853 -0.35940 -0.35534 -0.35006 -0.33402 -0.32948 -0.32725 -0.32582 -0.32335 -0.31622 -0.31323 -0.30919 -0.30838 -0.30736 -0.30379 -0.30287 -0.30214 -0.29742 -0.29030 -0.28562 -0.28412 -0.27986 -0.27964 -0.27614 -0.27150 -0.25704 -0.25036 -0.24718 -0.15065 -0.13290 -0.11188 -0.10558 -0.10269 -0.09686 -0.09080 -0.07772 -0.04823 -0.04214 -0.03317 -0.02742 -0.01758 0.00470 0.00695 0.08827 0.09148 0.09441 0.11263 0.12313 0.13987 0.14026 0.15172 0.17092 0.18382 0.19988 0.22975 0.23107 0.24726 0.25617 0.27592 0.28255 0.29016 0.29535 0.30256 0.30746 0.31674 0.32004 0.32921 0.33911 0.34840 0.35246 0.36003 0.37113 0.38060 0.38472 0.40071 0.42267 0.43663 0.44291 0.44549 0.46737 0.47139 0.49795 0.50686 0.51212 0.51491 0.52422 0.53869 0.55758 0.56866 0.57034 0.57550 0.57603 0.58987 0.59574 0.59716 0.60469 0.61094 0.61820 0.62638 0.62812 0.63738 0.64060 0.64375 0.67189 0.67313 0.67800 0.68769 0.69141 0.70103 0.70252 0.71659 0.72209 0.74515 0.75965 0.76133 0.76764 0.77234 0.78953 0.80640 0.81138 0.81278 0.83065 0.83980 0.85999 0.86623 0.87012 0.87767 0.89515 0.90603 0.92641 0.93163 0.97321 0.98142 1.02042 1.04886 1.05344 1.05620 1.06558 1.07391 1.10308 1.11147 1.14261 1.18130 1.22832 1.32277 1.47227 1.50927 5.07592 5.08647 5.15567 5.80337 5.80743 5.81182 5.82127 5.82323 5.82614 5.82898 5.84166 5.84220 5.84604 5.84843 5.85511 5.86346 5.87728 5.88088 5.88228 5.88446 5.88827 5.89261 5.89708 5.89787 5.90065 5.90634 5.92492 5.92854 5.93028 5.93538 5.93709 5.94105 5.97289 7.41512 8.50592 8.54665 8.65923 8.67076 8.67827 8.69080 8.75399 8.78916 8.80004 8.81532 22.32775 22.35174 22.39913 22.47749 22.48705 22.52201 22.53190 22.53908 31.42591 31.50971 31.53475 191.67789 217.37407 217.42321 217.53701 217.54870 217.55575 217.57339 217.64192 217.68357 217.69315 217.71341 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C H H H 0.143156 0.148824 0.156488 0.129020 0.172521 0.155795 0.151666 0.175802 0.157724 0.141616 0.334132 0.087510 0.106991 0.116072 -0.577505 -0.577166 0.236890 0.257672 -0.564709 -0.564110 -0.404469 -0.816700 0.291492 0.287413 0.253877 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 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C 0.143156 0.148824 0.156488 0.129020 0.172521 0.155795 0.151666 0.175802 0.157724 0.141616 0.334132 0.087510 0.106991 0.116072 -0.577505 -0.577166 0.236890 0.257672 -0.564709 -0.564110 -0.404469 0.016082 0.00000 -8.30574002e-01 1.13539116e+00 -2.00864936e-01 2.57516687e+02 -1.16349336e+01 2.64459001e+02 2.76001960e+00 -2.44988003e+01 1.57115834e+02 -2.6327 -0.0067 0.0016 0.0024 3.9541 5.3323 9.3561 17.7481 45.1884 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 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 9.2931 17.7401 45.1880 46.5949 54.1853 59.8362 84.1932 88.6725 104.0868 113.3616 143.4123 148.3308 155.0836 170.1287 172.9711 176.1101 179.7013 193.1506 204.9868 207.4216 216.4429 231.5648 235.0560 240.3507 265.4194 272.4426 280.0781 302.8844 315.9090 328.5765 343.6082 349.8038 374.4600 382.8273 436.0009 487.8228 558.2446 583.9763 646.8353 662.5357 675.9367 690.9452 698.7021 702.0779 706.8463 753.0457 784.4743 793.6145 810.4236 849.2735 904.7706 913.7499 939.9935 983.5276 983.7606 996.7213 1023.5741 1172.5879 1217.7331 1269.6323 1308.8494 1353.4888 1418.6399 1436.9998 1447.5631 1454.5737 3030.2220 3157.2663 3165.1462 32.1846 18.5844 24.4370 10.7431 23.8009 12.8736 8.1111 6.2661 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