Gaussian 09 GINC-KIMIK2027 CBGUSER 000081053 EM64L-G09RevD.01 11-Jun-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 179.54009999999994 0 1 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20874.inp" -scrdir="/scratch/" chk=000081053.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 9 4 4 6 12 7 8 9 12 10 13 11 11 14 15 1.7306 1.2524 1.2524 1.4248 1.1539 1.3949 1.395 1.3949 1.4369 1.3947 1.0871 1.3949 1.3948 1.0861 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 7 8 8 9 12 12 10 13 13 7 11 11 11 14 14 10 15 15 122.4146 118.7924 118.793 121.7151 118.2885 119.9963 119.9979 119.6662 120.3359 120.0081 122.4151 117.5768 122.1756 117.8306 119.9938 119.9928 120.0298 119.9774 120.0111 120.9712 119.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 5 5 12 12 7 7 3 3 -1 -2 179.9948 estimate D2E/DX2|estimate D2E/DX2 180.0039 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 2 2 3 3 4 4 8 8 4 4 7 7 6 6 12 12 6 6 13 13 1 1 7 7 8 8 14 14 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 10 13 10 13 1 11 1 11 11 14 11 14 10 15 10 15 9 15 9 15 179.8559 -0.0032 -0.1623 179.9786 -179.852 0.1661 0.0047 -179.9772 179.8569 -0.1127 -0.0048 -179.9743 179.9223 -0.0047 -0.0959 179.977 0.0047 -179.9831 179.9758 -0.0121 -179.9254 0.0524 0.0047 179.9825 -0.0047 -179.983 179.9831 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3151 LenP2D= 11235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.29D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01364 0.01602 0.01923 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.07835 0.09649 0.13145 0.15907 0.16005 0.17738 0.22031 0.23532 0.24739 0.25037 0.25455 0.26919 0.29525 0.35144 0.35228 0.35265 0.38571 0.38640 0.40391 0.42702 0.44454 0.46254 0.46449 0.47865 0.55442 0.70020 0.82722 1.24534 RFO step: Lambda=-1.03517500D-07. 1 2 0.00026586 0.00000014 0.00000069 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.41195 2.43834 2.43088 2.81995 2.25908 2.69862 2.66071 2.69441 2.71742 2.66254 2.06407 2.66050 2.66729 2.06681 2.06603 2.17176 2.04896 2.06247 2.10449 2.04308 2.13562 2.03001 2.17304 2.08014 2.08328 2.07090 2.12900 2.08859 2.06199 2.13260 2.09856 2.09515 2.08947 2.08629 2.08758 2.10931 3.25402 3.14141 3.14057 -0.00103 -0.00084 3.14074 3.14158 -0.00011 0.00000 3.14150 -3.14154 0.00005 0.00004 -3.14155 3.14156 -0.00004 0.00005 -3.14155 -0.00004 3.14155 3.14155 -0.00004 -3.14156 0.00003 0.00004 -3.14156 0.00000 -3.14158 -3.14159 0.00001 0.00002 -0.00012 -0.00012 0.00017 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00007 -0.00010 0.00013 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00009 0.00000 -0.00008 -0.00002 -0.00001 0.00003 -0.00007 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00008 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00012 0.00013 -0.00011 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00013 -0.00011 0.00040 0.00007 -0.00004 -0.00007 -0.00004 0.00008 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00005 -0.00003 0.00009 0.00007 0.00005 -0.00011 0.00016 -0.00009 -0.00007 0.00003 0.00013 -0.00016 0.00001 0.00007 -0.00008 0.00005 -0.00006 0.00001 -0.00004 0.00007 -0.00003 -0.00015 0.00114 0.00008 0.00008 0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00020 -0.00022 0.00052 0.00000 -0.00005 -0.00005 -0.00004 0.00006 -0.00002 0.00002 -0.00003 0.00006 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00005 0.00004 -0.00009 0.00009 -0.00007 -0.00002 0.00005 0.00011 -0.00016 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00011 -0.00004 -0.00013 0.00111 0.00021 0.00021 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 3.41212 2.43814 2.43066 2.82048 2.25908 2.69857 2.66066 2.69438 2.71747 2.66253 2.06409 2.66047 2.66735 2.06681 2.06603 2.17180 2.04892 2.06246 2.10453 2.04312 2.13553 2.03010 2.17296 2.08012 2.08333 2.07101 2.12884 2.08857 2.06201 2.13260 2.09858 2.09513 2.08947 2.08623 2.08769 2.10927 3.25389 3.14251 3.14078 -0.00082 -0.00090 3.14068 3.14158 -0.00011 0.00000 3.14149 -3.14155 0.00005 0.00003 -3.14155 3.14155 -0.00003 0.00006 -3.14153 -0.00003 3.14156 3.14155 -0.00004 -3.14156 0.00003 0.00003 -3.14157 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000032 0.001544 0.000266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.908805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 9 4 4 6 12 7 8 9 12 10 13 11 11 14 15 1.8055 1.2903 1.2864 1.4923 1.1955 1.428 1.408 1.4258 1.438 1.409 1.0923 1.4079 1.4115 1.0937 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 7 8 8 9 12 12 10 13 13 7 11 11 11 14 14 10 15 15 124.4325 117.3969 118.1706 120.5782 117.0599 122.3619 116.3109 124.5059 119.1832 119.3633 118.654 121.9827 119.6675 118.1433 122.1892 120.2388 120.0431 119.7181 119.5359 119.6095 120.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 5 12 7 3 -1 186.4416 -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 2 2 3 3 4 4 8 8 4 4 7 7 6 6 12 12 6 6 13 13 1 1 7 7 8 8 14 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 10 13 10 13 1 11 1 11 11 14 11 14 10 15 10 15 9 15 9 179.9415 -0.0591 -0.0484 179.951 179.9994 -0.006 0.0 179.9946 -179.9969 0.0029 0.0025 -179.9977 179.998 -0.0025 0.0031 -179.9974 -0.0026 179.9975 179.9977 -0.0023 -179.998 0.0015 0.0025 -179.998 0.0001 -179.9993 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.54009999999994 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.305268 0.000000 5.331346 2.195190 0.000000 5.202987 1.252442 1.252431 0.000000 3.706307 4.805316 2.810058 3.580325 0.000000 4.028422 2.305993 2.305991 1.424798 3.497941 0.000000 2.740814 3.583643 2.762761 2.462806 2.590867 1.394907 0.000000 4.519611 2.692299 3.555496 2.420723 4.832758 1.394985 2.416072 0.000000 1.730642 4.722030 4.155896 3.732306 3.508474 2.416044 1.394929 2.789742 0.000000 3.988897 4.086876 4.720107 3.704585 5.380743 2.416069 2.789900 1.394737 2.416128 0.000000 2.682348 4.922000 4.959174 4.214038 4.840306 2.789666 2.416000 2.415752 1.394915 1.394835 0.000000 3.050555 4.107161 2.474104 2.855355 1.153938 2.448398 1.436929 3.727628 2.456690 4.226813 3.732998 0.000000 5.605262 2.411911 3.920789 2.674247 5.673172 2.180243 3.416852 1.087063 3.876108 2.128562 3.383961 4.625162 0.000000 4.836132 4.734854 5.673965 4.573610 6.466869 3.400523 3.876027 2.154343 3.400205 1.086128 2.153874 5.312939 2.441641 0.000000 2.826400 5.980425 6.029697 5.300902 5.668512 3.876736 3.407712 3.394296 2.165315 2.144463 1.087183 4.618932 4.265559 2.464918 0.000000 1.3298748 0.7065391 0.4614039 -10.01820 -10.01093 -10.00322 -9.96868 -9.96539 -9.96503 -9.96384 -9.23012 -7.05596 -7.04204 -7.04101 -1.16955 -0.99935 -0.89288 -0.86547 -0.84221 -0.78428 -0.74747 -0.69086 -0.63050 -0.58473 -0.54808 -0.51574 -0.50480 -0.50142 -0.47488 -0.45611 -0.44753 -0.42105 -0.39372 -0.38406 -0.35023 -0.34536 -0.33143 -0.31483 -0.30880 -0.29117 -0.28786 -0.27836 -0.26845 -0.24955 -0.15954 -0.10870 -0.07386 -0.03108 -0.01553 0.00524 0.06983 0.08806 0.09758 0.10364 0.12110 0.12457 0.14782 0.16366 0.19493 0.21656 0.21696 0.22521 0.23368 0.25160 0.26493 0.28619 0.28992 0.30446 0.32429 0.32943 0.33773 0.35249 0.35428 0.36403 0.36979 0.38725 0.39244 0.41340 0.43687 0.45514 0.46935 0.47092 0.50669 0.53977 0.54718 0.57531 0.58356 0.59953 0.60669 0.61826 0.64401 0.66487 0.67353 0.69058 0.69118 0.71071 0.72400 0.76799 0.81140 0.86380 0.86929 0.89580 0.92777 0.94093 0.98062 1.01506 1.07861 1.08127 1.09255 1.14741 1.22687 1.34870 1.35928 1.40675 1.56578 1.77448 5.83878 5.86478 5.88929 8.84030 22.19669 22.48886 22.53058 22.60448 22.61378 22.64720 22.74284 31.32659 31.49708 41.45114 41.56447 217.75866 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 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AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.455328 0.000000 5.462223 2.279620 0.000000 5.336695 1.290312 1.286364 0.000000 3.571082 5.148441 3.131963 3.869529 0.000000 4.102874 2.379863 2.386213 1.492253 3.676532 0.000000 2.800240 3.681139 2.827623 2.536590 2.629321 1.428047 0.000000 4.620203 2.728664 3.634523 2.474042 5.002693 1.407985 2.484798 0.000000 1.805528 4.803925 4.247894 3.809966 3.501946 2.424312 1.425822 2.815077 0.000000 4.084960 4.137620 4.814601 3.775337 5.486330 2.431680 2.863328 1.408956 2.435898 0.000000 2.764062 4.999781 5.064988 4.301545 4.873233 2.810190 2.480691 2.445493 1.407878 1.411469 0.000000 3.036881 4.290205 2.624548 3.003445 1.195451 2.536484 1.437994 3.822979 2.469876 4.300353 3.776853 0.000000 5.712234 2.340685 3.916725 2.636747 5.830663 2.156463 3.457628 1.092257 3.906901 2.192812 3.447557 4.690899 0.000000 4.936314 4.779611 5.773412 4.646647 6.578888 3.425186 3.957030 2.173558 3.426363 1.093709 2.172327 5.393899 2.535133 0.000000 2.872253 6.068176 6.136406 5.394841 5.646972 3.903415 3.461890 3.440817 2.167590 2.184122 1.093297 4.637191 4.362469 2.514391 0.000000 1.2776017 0.6731666 0.4408719 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3142 LenP2D= 11121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -987.363889225741 -987.256286202015 0.107603023727 -987.609964012791 -0.353677810776 -987.604287242114 0.005676770677 -987.621981950348 -0.017694708233 -987.673275651472 -0.051293701125 -987.677577865426 -0.004302213954 -987.679480232521 -0.001902367095 -987.679508164364 -0.000027931843 -987.679513590723 -0.000005426359 -987.679462143524 0.000051447199 -987.679461887946 0.000000255578 -987.679462126417 -0.000000238471 -987.679462207306 -0.000000080889 -987.679462403142 -0.000000195836 -987.679462413890 -0.000000010748 -987.679462414613 -0.000000000723 -987.679462414691 -0.000000000078 -987.679462414693 -0.000000000003 -987.679462415 19 9.849647060124e+02 -3.774139627816e+03 1.077081521035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78968253e+00 -2.26852638e+00 -8.80792724e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 -0.022372596 0.025195136 0.000010317 0.030144889 -0.043620898 0.000091091 0.010905243 0.046009500 0.000000493 0.003956252 0.003171337 -0.000138380 0.014075241 0.092339970 -0.000039979 -0.020105342 -0.026436428 0.000099348 0.007662034 0.034329039 -0.000070224 0.005575426 -0.017357935 -0.000001249 0.003389141 -0.020525537 0.000018043 -0.001286826 -0.003724024 -0.000056156 -0.010153904 -0.008684451 0.000013764 -0.023059712 -0.080485268 0.000069359 0.007769381 0.002852284 0.000004861 -0.001181194 -0.004771519 -0.000007485 -0.005318032 0.001708796 0.000006196 0.092339970 0.023742213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.697504212363 -987.697747160629 -0.000242948266 -987.697727856214 0.000019304415 -987.697748142037 -0.000020285822 -987.697744972744 0.000003169292 -987.697752221321 -0.000007248576 -987.697753951248 -0.000001729927 -987.697753963121 -0.000000011873 -987.697753964520 -0.000000001400 -987.697753964591 -0.000000000071 -987.697753964581 0.000000000010 -987.697753964599 -0.000000000018 -987.697753965 12 9.840088109153e+02 -3.740747527003e+03 1.061036324192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O 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 -100.745552 -18.827674 -18.825276 -14.238319 -14.039597 -10.025566 -10.019388 -10.011717 -9.975532 -9.975270 -9.972948 -9.971054 -9.224424 -7.050637 -7.036439 -7.035582 -1.137836 -0.982732 -0.878058 -0.852408 -0.822493 -0.773360 -0.741490 -0.684310 -0.629006 -0.579706 -0.552847 -0.506781 -0.496222 -0.494851 -0.474621 -0.457848 -0.440926 -0.412498 -0.396567 -0.384179 -0.345315 -0.337770 -0.327621 -0.321603 -0.303947 -0.292615 -0.287548 -0.279408 -0.268829 -0.259644 -0.167480 -0.117644 -0.084293 -0.057239 -0.035457 -0.008592 0.035986 0.072964 0.083265 0.100494 0.103188 0.112946 0.127020 0.156555 0.176472 0.201107 0.211865 0.218085 0.220887 0.245381 0.264671 0.286409 0.288121 0.301009 0.322344 0.323246 0.336223 0.340608 0.346878 0.353875 0.358433 0.375323 0.390888 0.399929 0.424531 0.442570 0.460354 0.467508 0.494653 0.526463 0.536011 0.553153 0.566676 0.586727 0.602547 0.624104 0.644699 0.657586 0.671769 0.676789 0.685674 0.707313 0.714097 0.747728 0.804690 0.824677 0.851449 0.890253 0.918074 0.934026 0.957384 1.014956 1.057487 1.080612 1.100134 1.135351 1.219205 1.338140 1.360177 1.405747 1.537385 1.731616 5.841560 5.869275 5.891011 8.803188 22.189618 22.483441 22.521813 22.584323 22.595971 22.630350 22.712602 31.314515 31.476284 41.426731 41.531585 217.709877 137.016811 29.116254 29.116655 22.046722 22.047695 15.955381 15.954061 15.954545 15.947980 15.954592 15.955489 15.953972 21.398318 20.478683 20.497802 20.498394 2.500426 2.815440 1.816045 2.170565 2.341040 1.802378 2.165143 1.975125 1.671912 1.966011 1.723541 2.232493 1.689338 1.601858 1.382735 2.384890 1.882745 1.144625 1.469412 1.668948 1.240930 1.765896 1.704329 2.002889 2.337188 2.408452 1.528104 2.373416 1.769112 2.576064 2.364903 1.687270 1.909635 2.781227 1.956425 1.793435 3.116707 2.065003 1.676728 1.313327 1.949474 1.691483 2.424772 1.754540 2.542248 1.614690 1.454994 1.270803 1.477855 1.306118 1.323342 1.396575 2.067790 2.034200 1.992093 1.665065 1.441569 2.089116 2.513755 1.536351 2.037434 2.045980 1.485989 1.927287 1.565871 2.064878 2.362496 1.822339 2.561743 2.582801 1.861508 3.065691 2.036543 2.197530 2.236508 2.884985 2.525622 2.664870 2.193490 2.401174 2.820244 2.654178 2.345481 2.783591 2.413652 3.920404 2.769567 2.974284 2.874125 2.843139 3.051336 3.024060 3.229998 2.892141 3.052385 3.186692 2.787968 3.832551 3.693720 3.457724 4.888561 5.367337 16.514959 16.572458 16.513436 34.881659 57.412130 57.408885 57.407654 57.409511 57.397351 57.393677 57.382540 80.066955 80.057977 105.851339 105.837973 561.967335 9.840088109153D+02 PT700.100S 2017-06-11T16:08:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C C C H H H 0.072584 -0.184106 -0.153772 0.023772 0.055859 0.269886 0.385294 -0.369341 -0.327467 -0.178182 -0.217059 -0.212806 0.301493 0.258217 0.275629 0.00000 -10.02557 -10.01939 -10.01172 -9.97553 -9.97527 -9.97295 -9.97105 -9.22442 -7.05064 -7.03644 -7.03558 -1.13784 -0.98273 -0.87806 -0.85241 -0.82249 -0.77336 -0.74149 -0.68431 -0.62901 -0.57971 -0.55285 -0.50678 -0.49622 -0.49485 -0.47462 -0.45785 -0.44093 -0.41250 -0.39657 -0.38418 -0.34532 -0.33777 -0.32762 -0.32160 -0.30395 -0.29262 -0.28755 -0.27941 -0.26883 -0.25964 -0.16748 -0.11764 -0.08429 -0.05724 -0.03546 -0.00859 0.03599 0.07296 0.08326 0.10049 0.10319 0.11295 0.12702 0.15655 0.17647 0.20111 0.21187 0.21809 0.22089 0.24538 0.26467 0.28641 0.28812 0.30101 0.32234 0.32325 0.33622 0.34061 0.34688 0.35387 0.35843 0.37532 0.39089 0.39993 0.42453 0.44257 0.46035 0.46751 0.49465 0.52646 0.53601 0.55315 0.56668 0.58673 0.60255 0.62410 0.64470 0.65759 0.67177 0.67679 0.68567 0.70731 0.71410 0.74773 0.80469 0.82468 0.85145 0.89025 0.91807 0.93403 0.95738 1.01496 1.05749 1.08061 1.10013 1.13535 1.21921 1.33814 1.36018 1.40575 1.53739 1.73162 5.84156 5.86928 5.89101 8.80319 22.18962 22.48344 22.52181 22.58432 22.59597 22.63035 22.71260 31.31452 31.47628 41.42673 41.53159 217.70988 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74555 -18.82767 -18.82528 -14.23832 -14.03960 -10.02557 -10.01939 -10.01172 -9.97553 -9.97527 -9.97295 -9.97105 -9.22442 -7.05064 -7.03644 -7.03558 -1.13784 -0.98273 -0.87806 -0.85241 -0.82249 -0.77336 -0.74149 -0.68431 -0.62901 -0.57971 -0.55285 -0.50678 -0.49622 -0.49485 -0.47462 -0.45785 -0.44093 -0.41250 -0.39657 -0.38418 -0.34532 -0.33777 -0.32762 -0.32160 -0.30395 -0.29262 -0.28755 -0.27941 -0.26883 -0.25964 -0.16748 -0.11764 -0.08429 -0.05724 -0.03546 -0.00859 0.03599 0.07296 0.08326 0.10049 0.10319 0.11295 0.12702 0.15655 0.17647 0.20111 0.21187 0.21809 0.22089 0.24538 0.26467 0.28641 0.28812 0.30101 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-0.00001 -0.00017 0.05596 -0.07817 0.06032 -0.01154 0.00006 -0.04966 -0.07176 0.00006 0.02100 -0.14683 0.00003 0.03138 -0.01126 -0.02404 0.08382 -0.00009 0.07574 0.00591 0.00000 0.03871 0.12357 0.03738 0.00005 -0.00134 0.04504 0.00025 -0.03735 0.04831 -0.00008 0.01834 -0.00005 -0.05875 0.09412 0.07074 -0.05016 0.23869 -0.10421 -0.04702 0.27735 0.20224 0.15982 0.58118 -0.59704 0.26001 -0.90758 -0.33547 0.45192 0.62093 0.04890 0.00262 0.00000 0.01448 -0.01545 0.03945 0.02423 0.00416 0.01066 -0.00067 -0.00250 -0.00024 -0.01700 0.00111 -0.00003 0.00163 0.00017 0.00725 0.00013 0.00024 0.00040 0.00064 -0.00025 0.00313 -0.00160 -0.00114 0.00030 0.00203 0.00178 -0.00104 0.00369 0.00017 0.00000 0.00067 -0.00462 0.00051 -0.00216 0.01817 -0.01118 0.00215 0.00794 -0.01760 -0.00861 0.01513 0.01885 0.00879 0.00002 0.00331 -0.09937 0.00645 0.02100 -0.00004 -0.15953 -0.08115 0.00000 0.00001 0.05103 0.00028 0.00468 0.00003 0.00002 0.00263 0.00001 0.01576 0.00001 0.00002 0.00003 -0.21383 0.15329 -0.00006 0.01295 0.00059 -0.82831 -0.33644 -0.22784 -0.38723 0.15127 -0.15878 0.46778 0.82119 -0.67300 -0.00059 0.96763 -0.42650 -0.00021 -0.00398 1.12140 -1.01952 0.54967 -1.62137 0.00059 -0.89280 -0.82761 0.00038 -0.06545 -1.69282 0.00020 -1.19528 0.02639 0.09690 0.57865 -0.00029 0.39702 -0.53282 0.00181 -0.91068 3.20302 -0.19858 0.00113 -0.83739 0.22220 0.00278 -0.91580 1.04623 -0.00219 -0.17051 0.00017 0.47729 0.54141 0.13123 0.31927 -1.14445 0.86038 -0.19368 -1.68677 -0.66478 -1.08152 -1.35823 0.71370 -0.98790 3.33746 0.40479 -1.81743 -1.89800 -0.45049 0.09355 0.00001 -0.07531 -0.05676 -0.27385 -0.06686 -0.08010 -0.16902 -0.01738 0.06598 0.02278 0.07329 -0.04143 0.01531 -0.03227 0.01026 -0.05568 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22398 0.97511 1.00947 1.09829 0.92262 1.79098 1.79376 1.80228 0.22795 0.22760 0.22746 0.77685 0.81341 0.91599 0.70688 0.75756 0.95138 1.13277 0.85880 0.99307 0.93208 1.16163 1.08192 1.03893 0.33429 0.29086 0.36710 1.13280 0.85875 0.99609 0.93845 1.34380 0.90316 1.02958 0.42476 0.16961 0.35957 1.15966 0.83047 0.89435 0.64508 0.99527 0.94833 0.96716 0.17765 0.04891 0.31038 1.16050 0.82953 0.95957 0.77969 0.83013 1.06401 0.78918 0.20126 0.15356 0.20818 1.17440 0.81383 0.76538 0.41424 0.77900 0.94297 0.84024 -0.05943 -0.14947 0.21562 1.17428 0.81396 0.75461 0.39269 0.91143 0.88972 0.82913 -0.28499 -0.07169 0.19431 1.17437 0.81406 0.75769 0.56011 0.95524 0.92298 0.74052 0.12052 0.11021 0.20819 1.17448 0.81383 0.74571 0.72074 0.84280 0.87742 0.81563 -0.03243 0.07081 0.25080 1.17442 0.81414 0.75980 0.53198 0.91044 0.95303 0.74009 -0.05243 0.12320 0.22793 1.17440 0.81406 0.75924 0.52764 0.96375 0.89665 0.74789 0.16077 -0.03937 0.21133 1.17453 0.81370 0.78074 0.28810 0.80088 0.93723 0.80293 0.25583 0.12018 0.20822 0.50365 0.19631 0.51158 0.23242 0.50854 0.21601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C C C H H H 0.034578 -0.191456 -0.156564 0.022737 0.024395 0.263223 0.396540 -0.363876 -0.279777 -0.182595 -0.216363 -0.182338 0.300046 0.256001 0.275449 0.00000 -1.62398368e+00 -2.30816744e+00 -4.09495748e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1278 -5.8668 -0.0010 7.1734 -80.3819 -78.3817 -74.2053 3.5946 -0.0004 0.0024 -2.7256 -0.7254 3.4510 3.5946 -0.0004 0.0024 15.7076 -87.1584 0.0044 5.5559 -12.7223 -0.0014 27.7560 -1.8892 -0.0133 0.0095 -1772.4730 -1184.1152 -74.2378 130.8750 0.0516 105.1956 -0.0672 0.0603 -0.0533 -458.7052 -297.0210 -208.4403 0.0135 0.0188 27.0546 0 -987.697754 4.315E-9 5.767E-5 -2.0264378,-0.5392988,2.5657366,2.6724952,-0.0002906,0.0017628 C01[X(C7H3Cl1N2O2)] -1.6239837 -2.3081674 -0.0004095 @ -0.000011111 0.000022937 0.000000131 -0.000083370 0.000083844 -0.000010163 -0.000025555 -0.000123991 -0.000008611 0.000273055 0.000067352 0.000026069 0.000014624 0.000042376 -0.000006974 -0.000146058 -0.000033285 -0.000005903 -0.000026880 -0.000088558 -0.000007233 -0.000009920 0.000049468 -0.000001040 0.000025188 0.000005379 -0.000000402 0.000017885 -0.000010413 0.000000552 -0.000016980 0.000026543 0.000000317 0.000007695 -0.000017004 0.000012955 -0.000013394 -0.000023665 0.000000105 -0.000003545 0.000001856 0.000000146 -0.000001634 -0.000002840 0.000000052 179.54009999999994 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000081053 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.54009999999994 0 1 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26371.inp" -scrdir="/scratch/" chk=000081053-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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| 0.000309 0.000068 0.001878 0.000656 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.717225e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.0046606672 134 312 134 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.455327 0.000000 5.462223 2.279619 0.000000 5.336696 1.290312 1.286363 0.000000 3.571082 5.148440 3.131963 3.869529 0.000000 4.102875 2.379862 2.386212 1.492253 3.676532 0.000000 2.800240 3.681138 2.827623 2.536590 2.629321 1.428047 0.000000 4.620203 2.728664 3.634523 2.474042 5.002693 1.407985 2.484798 0.000000 1.805528 4.803924 4.247894 3.809966 3.501947 2.424313 1.425823 2.815077 0.000000 4.084961 4.137619 4.814601 3.775337 5.486330 2.431680 2.863328 1.408956 2.435898 0.000000 2.764062 4.999780 5.064988 4.301545 4.873233 2.810189 2.480691 2.445493 1.407878 1.411469 0.000000 3.036881 4.290204 2.624548 3.003446 1.195451 2.536484 1.437994 3.822979 2.469877 4.300353 3.776853 0.000000 5.712234 2.340685 3.916725 2.636747 5.830663 2.156463 3.457628 1.092257 3.906901 2.192811 3.447556 4.690899 0.000000 4.936314 4.779611 5.773411 4.646648 6.578888 3.425186 3.957030 2.173558 3.426363 1.093709 2.172327 5.393899 2.535133 0.000000 2.872253 6.068175 6.136405 5.394840 5.646972 3.903415 3.461890 3.440816 2.167589 2.184122 1.093297 4.637191 4.362468 2.514390 0.000000 C7H3ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:10,11,8,12,7,9,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1,11.1,12.1/rA:15ClO1O1NN1C3C3C3C3C3C3C2HHH/rB:;;s2s3;;s4;s6;s6;s1s7;s8;s9s10;s5s7;s8;s10;s11;/rC:;;;;;;;;;;;;;;; 1.2776017 0.6731667 0.4408719 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= 3403 NPrTT= 17651 LenC2= 3142 LenP2D= 11121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -987.377287139586 -987.191126736725 0.186160402862 -987.584081853787 -0.392955117062 -987.385361874307 0.198719979480 -987.642156599470 -0.256794725163 -987.682799267594 -0.040642668124 -987.692959170597 -0.010159903003 -987.697642920249 -0.004683749652 -987.697760026057 -0.000117105807 -987.697775582087 -0.000015556031 -987.697720074215 0.000055507873 -987.697716822542 0.000003251673 -987.697720338938 -0.000003516396 -987.697720391011 -0.000000052072 -987.697720492066 -0.000000101055 -987.697720514669 -0.000000022603 -987.697720516293 -0.000000001624 -987.697720516452 -0.000000000159 -987.697720516460 -0.000000000008 -987.697720516458 0.000000000002 -987.697720516 20 9.840091225329e+02 -3.740748253664e+03 1.061036749947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145437. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.43D-15 2.08D-09 XBig12= 5.09D+02 1.37D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.43D-15 2.08D-09 XBig12= 2.19D+02 4.38D+00. 45 vectors produced by pass 2 Test12= 8.43D-15 2.08D-09 XBig12= 1.94D+00 2.41D-01. 45 vectors produced by pass 3 Test12= 8.43D-15 2.08D-09 XBig12= 3.36D-03 9.40D-03. 43 vectors produced by pass 4 Test12= 8.43D-15 2.08D-09 XBig12= 1.67D-06 1.47D-04. 17 vectors produced by pass 5 Test12= 8.43D-15 2.08D-09 XBig12= 2.96D-10 1.79D-06. 2 vectors produced by pass 6 Test12= 8.43D-15 2.08D-09 XBig12= 4.27D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 242 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.393 7.967 141.305 0.004 0.002 38.757 292.432 51.260 380.645 -0.013 -0.030 55.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT448.200S 2017-06-11T16:10:31.000+02:00 -100.74554 -18.82767 -18.82527 -14.23832 -14.03959 -10.02556 -10.01938 -10.01171 -9.97552 -9.97526 -9.97294 -9.97104 -9.22441 -7.05063 -7.03643 -7.03557 -1.13784 -0.98273 -0.87805 -0.85240 -0.82249 -0.77336 -0.74149 -0.68431 -0.62900 -0.57970 -0.55284 -0.50678 -0.49622 -0.49485 -0.47462 -0.45785 -0.44092 -0.41249 -0.39656 -0.38417 -0.34531 -0.33777 -0.32762 -0.32160 -0.30394 -0.29261 -0.28755 -0.27940 -0.26883 -0.25964 -0.16748 -0.11764 -0.08429 -0.05723 -0.03545 -0.00859 0.03599 0.07297 0.08328 0.10050 0.10320 0.11296 0.12703 0.15657 0.17648 0.20113 0.21190 0.21824 0.22090 0.24541 0.26471 0.28642 0.28816 0.30102 0.32236 0.32325 0.33622 0.34062 0.34690 0.35387 0.35849 0.37534 0.39089 0.39993 0.42454 0.44256 0.46036 0.46748 0.49464 0.52647 0.53603 0.55315 0.56666 0.58672 0.60255 0.62409 0.64471 0.65759 0.67175 0.67672 0.68568 0.70729 0.71410 0.74770 0.80467 0.82470 0.85146 0.89026 0.91807 0.93406 0.95741 1.01502 1.05751 1.08071 1.10020 1.13536 1.21921 1.33812 1.36016 1.40574 1.53737 1.73163 5.84155 5.86929 5.89099 8.80320 22.18963 22.48345 22.52182 22.58433 22.59598 22.63036 22.71261 31.31452 31.47629 41.42673 41.53159 217.70989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C C C H H H 0.034563 -0.191459 -0.156587 0.022749 0.024380 0.263126 0.396597 -0.363718 -0.279682 -0.182634 -0.216420 -0.182350 0.299996 0.255998 0.275442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N C C C C C C C 0.034563 -0.191459 -0.156587 0.022749 0.024380 0.263126 0.396597 -0.063722 -0.279682 0.073364 0.059021 -0.182350 0.00000 -9.43109293e-01 2.65989960e+00 4.09552039e-04 1.36393078e+02 7.96717677e+00 1.41305150e+02 4.30773752e-03 2.42758636e-03 3.87569027e+01 -9.0430 -7.1697 0.0006 0.0014 0.0018 5.0903 28.7889 69.0272 161.2073 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 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 28.7188 69.0263 161.2071 182.8241 183.2434 201.9422 303.6370 327.9181 396.9703 398.4765 431.5675 486.0107 537.5281 565.1156 600.3144 681.0477 697.2974 735.5159 766.0467 810.2149 823.1273 937.0099 998.5983 1063.6673 1090.4084 1165.4187 1194.6630 1198.5800 1202.9387 1366.6760 1379.8664 1422.8615 1441.6471 1561.6620 1596.4097 2182.9301 3163.4009 3181.5766 3194.9678 15.0288 12.8750 16.7446 14.7352 5.2046 6.6389 9.1097 15.9170 6.2292 9.0823 12.7397 5.8237 9.8867 4.0393 6.9858 9.1318 11.2664 3.4770 6.5387 1.5672 9.9781 1.3669 1.3485 2.2767 7.6810 1.4398 1.5884 3.3086 6.0973 8.1215 8.3332 2.4317 3.6350 6.6726 8.1181 12.6306 1.0886 1.0945 1.0975 0.0073 0.0361 0.2564 0.2902 0.1030 0.1595 0.4948 1.0084 0.5784 0.8497 1.3980 0.8105 1.6831 0.7600 1.4833 2.4955 3.2276 1.1083 2.2607 0.6061 3.9832 0.7071 0.7923 1.5176 5.3808 1.1522 1.3357 2.8005 5.1984 8.9376 9.3484 2.9006 4.4512 9.5877 12.1897 35.4611 6.4184 6.5275 6.6007 0.5592 0.2649 1.5466 1.3871 1.0858 0.0336 2.4815 0.2612 1.2482 4.5206 0.4281 4.7076 4.9183 2.1642 0.4324 3.2199 48.2553 33.0647 2.4033 43.7006 12.0855 0.6022 2.0444 13.2633 50.2769 8.9793 4.7377 104.1285 114.8707 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