Gaussian 09 GINC-KIMIK2065 CBGUSER 000223839 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.97289999999998 0 1 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29728.inp" -scrdir="/scratch/" chk=000223839.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 7 7 8 8 8 9 6 6 5 6 10 6 9 7 8 9 11 12 13 14 15 1.8113 1.8116 1.3967 1.4728 1.0205 1.4361 1.3135 1.3717 1.4894 1.4396 1.0836 1.1027 1.102 1.102 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 7 1 1 1 2 2 3 5 5 9 5 5 5 12 12 13 4 4 7 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 10 10 9 7 8 8 2 3 4 3 4 4 9 11 11 12 13 14 13 14 14 7 15 15 121.0073 121.1788 117.8139 120.0625 119.5495 116.1544 124.2962 103.3602 107.6951 110.3171 107.6901 110.3032 116.6088 119.0384 121.7343 119.2273 111.8438 112.2144 112.2113 106.3754 106.3752 107.4335 123.7335 116.9555 119.311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 5 10 10 10 9 9 9 6 6 3 3 8 8 3 3 3 7 7 7 5 5 11 11 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 8 7 8 1 2 4 1 2 4 1 2 3 7 15 9 11 9 11 12 13 14 12 13 14 4 15 4 15 0.0442 -179.9697 179.9861 -0.0278 -124.6402 124.4839 -0.0668 55.416 -55.4599 179.9894 123.2848 -123.1552 0.0556 -0.0234 -179.9892 -0.0088 179.9926 -179.9938 0.0077 179.9999 60.5412 -60.5439 -0.0147 -119.4734 119.4415 -0.0019 179.9631 179.9967 -0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 2775 NPrTT= 13408 LenC2= 2599 LenP2D= 8894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.00969 0.01182 0.01573 0.01787 0.01908 0.02062 0.02246 0.07028 0.07345 0.07397 0.07906 0.15950 0.16000 0.16000 0.16010 0.16043 0.16073 0.18251 0.19291 0.20087 0.22776 0.23659 0.24783 0.25099 0.25235 0.33391 0.33462 0.33476 0.33505 0.33629 0.35413 0.35844 0.38142 0.39446 0.44288 0.45069 0.49735 0.61424 RFO step: Lambda=-3.89658735D-05 EMin= 9.05592782D-03 1 2 3 0.00201372 0.00000496 0.00000000 0.00000650 0.00000506 0.00000506 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 A24 A25 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 3.70068 3.70121 2.61351 2.69880 1.93373 2.64176 2.52859 2.63198 2.85316 2.71351 2.06020 2.07866 2.09035 2.09035 2.07209 2.15457 2.09412 2.03450 2.06765 2.05952 2.03852 2.18514 1.79589 1.87732 1.91912 1.87729 1.91889 2.05683 2.04966 2.11312 2.12041 1.92442 1.93686 1.93687 1.89120 1.89119 1.88177 2.17815 2.01343 2.09161 0.00055 -3.14114 -3.14151 -0.00002 -2.18100 2.17840 -0.00114 0.96104 -0.96274 3.14091 2.16002 -2.15784 0.00097 -0.00031 3.14158 0.00016 3.14150 -3.14132 0.00002 3.14156 1.04595 -1.04603 -0.00015 -2.09575 2.09545 -0.00028 3.14100 3.14156 -0.00034 0.00006 0.00007 0.00041 0.00128 -0.00011 -0.00187 -0.00071 -0.00076 -0.00101 0.00009 -0.00008 0.00011 -0.00007 -0.00007 -0.00007 -0.00076 0.00025 0.00050 0.00083 -0.00012 0.00017 -0.00005 -0.00043 -0.00020 0.00030 -0.00020 0.00030 0.00014 0.00062 -0.00020 -0.00042 0.00031 0.00031 0.00031 -0.00039 -0.00039 -0.00020 -0.00071 0.00033 0.00038 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00034 0.00000 -0.00034 0.00034 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00443 0.00443 0.00019 -0.00266 0.00000 -0.00250 0.00083 0.00024 -0.00012 -0.00090 -0.00024 -0.00012 -0.00024 -0.00024 0.00008 -0.00057 0.00039 0.00017 0.00010 -0.00022 0.00047 -0.00025 -0.00351 -0.00033 0.00105 -0.00033 0.00104 0.00140 0.00030 -0.00027 -0.00003 0.00017 -0.00029 -0.00029 0.00012 0.00012 0.00019 -0.00101 0.00049 0.00052 -0.00001 -0.00001 0.00002 0.00001 -0.00216 0.00218 0.00001 -0.00218 0.00215 -0.00001 0.00153 -0.00152 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00008 0.00000 -0.00007 0.00007 0.00003 -0.00003 0.00002 -0.00003 -0.00036 -0.00034 0.00070 0.00506 -0.00021 -0.00399 -0.00149 -0.00134 -0.00282 0.00078 0.00005 0.00038 0.00002 0.00002 -0.00038 -0.00263 0.00038 0.00225 0.00254 -0.00024 0.00032 -0.00008 -0.00191 -0.00091 0.00133 -0.00091 0.00135 0.00062 0.00263 -0.00076 -0.00187 0.00125 0.00228 0.00229 -0.00271 -0.00271 -0.00067 -0.00292 0.00110 0.00182 0.00004 0.00009 -0.00010 -0.00005 -0.00154 0.00147 -0.00005 -0.00141 0.00160 0.00008 0.00032 -0.00050 -0.00008 0.00023 -0.00027 0.00009 0.00012 0.00004 0.00007 -0.00001 0.00109 -0.00110 0.00005 0.00114 -0.00104 -0.00024 0.00028 -0.00027 0.00025 0.00407 0.00409 0.00089 0.00241 -0.00021 -0.00648 -0.00066 -0.00111 -0.00293 -0.00012 -0.00018 0.00027 -0.00023 -0.00022 -0.00030 -0.00319 0.00077 0.00242 0.00265 -0.00047 0.00079 -0.00032 -0.00543 -0.00126 0.00237 -0.00126 0.00239 0.00201 0.00293 -0.00103 -0.00190 0.00142 0.00199 0.00200 -0.00259 -0.00259 -0.00048 -0.00392 0.00159 0.00234 0.00003 0.00008 -0.00008 -0.00003 -0.00369 0.00364 -0.00004 -0.00358 0.00375 0.00007 0.00186 -0.00204 -0.00008 0.00021 -0.00024 0.00009 0.00012 0.00003 0.00006 -0.00001 0.00102 -0.00102 0.00005 0.00107 -0.00097 -0.00022 0.00026 -0.00025 0.00023 3.70475 3.70530 2.61440 2.70121 1.93352 2.63527 2.52793 2.63088 2.85023 2.71339 2.06001 2.07893 2.09012 2.09012 2.07179 2.15137 2.09489 2.03692 2.07029 2.05905 2.03932 2.18482 1.79045 1.87606 1.92149 1.87603 1.92128 2.05885 2.05259 2.11209 2.11851 1.92584 1.93885 1.93887 1.88860 1.88860 1.88129 2.17422 2.01501 2.09395 0.00058 -3.14106 -3.14159 -0.00005 -2.18470 2.18204 -0.00118 0.95746 -0.95899 3.14098 2.16189 -2.15988 0.00090 -0.00010 3.14134 0.00024 -3.14157 -3.14129 0.00008 3.14155 1.04697 -1.04705 -0.00010 -2.09468 2.09449 -0.00050 3.14126 3.14132 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001871 0.000418 0.006358 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384040e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 5 5 7 7 8 8 8 9 6 6 5 6 10 6 9 7 8 9 11 12 13 14 15 1.9583 1.9586 1.383 1.4281 1.0233 1.398 1.3381 1.3928 1.5098 1.4359 1.0902 1.1 1.1062 1.1062 1.0965 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0013|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 6 6 3 3 7 1 1 1 2 2 3 5 5 9 5 5 5 12 12 13 4 4 7 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 10 10 9 7 8 8 2 3 4 3 4 4 9 11 11 12 13 14 13 14 14 7 15 15 123.4475 119.9842 116.5683 118.4674 118.0017 116.7989 125.1994 102.8966 107.5623 109.9573 107.5606 109.9445 117.8478 117.4368 121.0728 121.4904 110.2612 110.9739 110.9743 108.3576 108.3572 107.8174 124.7986 115.3608 119.8406 -DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004 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 6 6 10 10 5 5 5 10 10 10 9 9 9 6 6 3 3 8 8 3 3 3 7 7 7 5 5 11 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 7 8 7 8 1 2 4 1 2 4 1 2 3 7 15 9 11 9 11 12 13 14 12 13 14 4 15 4 0.0316 -179.9743 -179.9953 -0.0012 -124.9623 124.8129 -0.0653 55.0637 -55.1611 179.9607 123.7603 -123.635 0.0558 -0.0178 179.9992 0.009 -180.0056 -179.9845 0.0009 179.9979 59.9286 -59.9329 -0.0085 -120.0778 120.0607 -0.0162 179.9661 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 158.97289999999998 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.842395 0.000000 2.659277 2.659435 0.000000 2.673865 2.673889 2.475116 0.000000 3.779245 3.778174 1.396712 2.836875 0.000000 1.811314 1.811597 1.472813 1.436085 2.497879 0.000000 4.203110 4.201729 2.392087 2.428589 1.371699 2.832758 0.000000 4.908736 4.907578 2.450148 4.324890 1.489443 3.829286 2.530300 0.000000 3.702982 3.702027 2.759640 1.313541 2.423015 2.382781 1.439594 3.829126 0.000000 2.876085 2.876505 1.020470 3.391230 2.113753 2.147814 3.322296 2.622897 3.779380 0.000000 5.234980 5.233276 3.388929 3.381376 2.149296 3.914859 1.083633 2.798026 2.184057 4.244608 0.000000 5.791572 5.789977 3.393039 4.876572 2.157882 4.651038 2.674881 1.102657 4.106227 3.700754 2.488657 0.000000 5.365306 4.871085 2.777354 4.833951 2.161931 4.179778 3.261843 1.101995 4.467856 2.695981 3.562745 1.765051 0.000000 4.872763 5.365133 2.777331 4.833840 2.161903 4.180030 3.261646 1.102009 4.467656 2.696255 3.562501 1.765059 1.776650 0.000000 4.546385 4.545686 3.861339 2.061857 3.414714 3.370945 2.199818 4.723733 1.101747 4.881127 2.508111 4.813358 5.389431 5.388975 0.000000 1.7168331 0.8535296 0.8412187 -9.98955 -9.96031 -9.92724 -9.91388 -9.17286 -9.17279 -6.99842 -6.99835 -6.98492 -6.98485 -6.98442 -6.98436 -0.93890 -0.85184 -0.81438 -0.74319 -0.73091 -0.67779 -0.62229 -0.58888 -0.51831 -0.49430 -0.46391 -0.43884 -0.42345 -0.40805 -0.39069 -0.38478 -0.36218 -0.32711 -0.31418 -0.28759 -0.27376 -0.25693 -0.24537 -0.22234 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-0.00001 -0.00006 0.07893 -0.09136 -0.10645 0.05964 -0.08924 0.00078 0.05115 0.01654 0.00000 0.06488 -0.00010 -0.07840 -0.05719 0.00003 -0.17695 0.01288 -0.07179 0.00002 -0.01862 -0.06387 -0.00146 -0.04821 0.04942 -0.00018 0.08546 -0.00005 -0.02880 0.08486 0.19470 0.15856 -0.06524 0.05887 0.00012 -0.46681 -0.00094 0.30782 0.26874 1.08972 0.29573 0.41349 -0.13479 0.70057 0.00458 0.00001 -0.00002 0.00098 0.00000 0.01210 0.02829 0.00004 0.02085 0.00718 0.01678 0.00231 0.00627 0.00388 0.01968 0.00525 0.00001 0.00006 0.00006 -0.00057 0.00253 0.00187 -0.00086 0.00159 0.00071 0.00060 0.00143 0.00220 -0.00021 0.00020 0.00013 0.00012 -0.00012 -0.00012 -0.00501 -0.00899 -0.00122 0.00001 0.00924 -0.02110 0.00609 -0.00825 0.00859 0.03042 0.04710 0.00001 0.04378 0.00001 0.07080 0.05146 -0.11448 -0.00002 0.00004 -0.07228 -0.06544 -0.00009 -0.00003 0.17371 0.00007 -0.00007 -0.06147 -0.00032 0.16200 0.00045 0.17992 -0.43530 0.80034 -0.34761 -0.42262 0.00088 0.73152 -0.03678 0.06874 -0.67720 0.00019 -0.00078 1.13063 -0.54949 -0.33400 0.41853 -2.02291 0.01391 0.73329 -0.54660 0.00068 0.45457 -0.00089 -1.22559 0.12931 0.00099 -2.19594 0.96039 -2.15005 -0.00478 -1.46904 -0.31377 -0.00983 -0.29325 -0.08487 0.00108 -0.44041 0.00005 -0.73643 0.07952 -1.39727 -0.68586 0.29652 0.19080 -0.00160 0.91471 0.00207 -1.07618 -0.54239 -2.86875 -0.70977 -1.02880 1.17282 -2.70062 -0.01487 -0.00004 0.00009 -0.03954 0.00002 -0.03103 -0.17734 -0.00040 -0.05787 -0.08466 -0.08140 -0.04233 -0.03026 0.02682 -0.15309 -0.03623 -0.00009 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22400 0.97434 1.01165 1.08676 0.89632 1.79750 1.80034 1.79031 0.22764 0.22746 0.22852 0.85781 0.89357 0.76326 0.82795 0.89926 0.63577 0.74385 1.22400 0.97434 1.01166 1.08674 0.89636 1.79753 1.80034 1.79029 0.22764 0.22746 0.22853 0.85810 0.89359 0.76288 0.82859 0.89943 0.63527 1.15916 0.83115 0.82257 0.71387 0.94765 0.97808 1.18067 -0.01628 0.19380 0.45361 1.15975 0.83033 0.88850 0.70551 1.10544 0.92345 0.89951 0.15184 -0.09242 0.26244 1.17447 0.81412 0.77609 0.26369 0.83730 0.94598 0.75535 -0.14125 -0.05008 0.17018 1.17452 0.81400 0.70617 0.94823 0.79999 0.87111 0.80479 0.18015 0.27795 0.15881 1.17423 0.81427 0.74212 0.49296 0.92559 0.90068 0.85024 0.16808 0.00772 0.28657 1.17414 0.81434 0.72405 0.71860 0.89610 0.92214 0.93768 0.17522 0.21479 0.21616 1.17445 0.81417 0.77663 0.47360 0.88875 0.96550 0.72245 0.09900 0.15810 0.19787 0.48917 0.17401 0.51477 0.24081 0.50724 0.23890 0.50619 0.24489 0.50618 0.24490 0.51314 0.24051 5.7115 -1.7065 0.0021 5.9610 -67.6275 -59.7171 -70.4990 -0.0695 -0.0034 -0.0026 -1.6796 6.2308 -4.5511 -0.0695 -0.0034 -0.0026 103.1056 35.1948 0.0424 36.7605 6.3451 0.0189 23.7913 9.0523 0.0174 0.0030 -1210.9314 -439.5057 -374.9325 -54.6036 -0.0670 -48.6651 -0.0002 -0.0252 0.0011 -289.0991 -271.0052 -147.7051 -0.0220 -0.0151 -20.9756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.063206 0.000000 2.749980 2.750196 0.000000 2.767328 2.767368 2.420557 0.000000 3.875886 3.874904 1.383011 2.844629 0.000000 1.958315 1.958597 1.428143 1.397958 2.475803 0.000000 4.324211 4.322724 2.379350 2.458729 1.392786 2.824333 0.000000 4.986841 4.985850 2.464789 4.350708 1.509827 3.817795 2.577540 0.000000 3.806690 3.805703 2.704266 1.338070 2.417596 2.351162 1.435928 3.852908 0.000000 2.915572 2.916546 1.023288 3.327731 2.091502 2.096182 3.312356 2.616127 3.726459 0.000000 5.357643 5.355844 3.380603 3.432500 2.166983 3.913911 1.090210 2.841650 2.210408 4.237437 0.000000 5.861797 5.860325 3.384992 4.894791 2.154016 4.623907 2.695678 1.099978 4.117290 3.683321 2.510760 0.000000 5.420985 4.889153 2.776755 4.830750 2.167668 4.142699 3.298026 1.106164 4.472656 2.673804 3.604733 1.788847 0.000000 4.890648 5.421030 2.776790 4.830639 2.167673 4.142958 3.297938 1.106164 4.472467 2.673874 3.604585 1.788843 1.787737 0.000000 4.620976 4.620120 3.800575 2.061456 3.415507 3.323907 2.197979 4.763003 1.096502 4.822377 2.551103 4.848735 5.410747 5.410358 0.000000 1.5860309 0.8220906 0.8054534 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= 117 117 117 117 117 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 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= 2775 NPrTT= 13408 LenC2= 2588 LenP2D= 8830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.06D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1222.98459479648 -1222.87294239188 0.111652404606 -1223.10504422581 -0.232101833937 -1223.08895265619 0.016091569621 -1223.14521582300 -0.056263166807 -1223.16013100361 -0.014915180616 -1223.16039764871 -0.000266645100 -1223.16062458059 -0.000226931877 -1223.16063368641 -0.000009105818 -1223.16063427445 -0.000000588037 -1223.16083395872 -0.000199684275 -1223.16083424191 -0.000000283191 -1223.16083423040 0.000000011514 -1223.16083429594 -0.000000065542 -1223.16083429973 -0.000000003793 -1223.16083430029 -0.000000000554 -1223.16083430030 -0.000000000015 -1223.16083430032 -0.000000000020 -1223.16083430032 0.000000000004 -1223.16083430 19 1.219508120809e+03 -4.105913807286e+03 1.056503707640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25662402. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24708402e+00 -6.71381345e-01 8.14174673e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.019969074 -0.008959372 0.038901359 -0.019900320 -0.008932819 -0.038906556 0.002670265 0.022269679 -0.000016369 -0.019460665 -0.009819088 0.000004978 -0.010700057 -0.015874664 0.000021097 0.042610624 0.015320468 -0.000010696 -0.000644652 0.016533687 -0.000030515 0.014393380 -0.005144361 0.000006395 0.013686980 0.000743945 0.000051152 -0.000091803 -0.000984501 0.000004828 0.005669564 -0.000038625 -0.000001047 -0.002250524 0.002305892 -0.000000194 -0.002068910 -0.002172911 -0.002441775 -0.002065111 -0.002168293 0.002437674 -0.001879696 -0.003079036 -0.000020331 0.042610624 0.013464903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.17315515951 -1223.17367320195 -0.000518042434 -1223.17353813898 0.000135062973 -1223.17373470841 -0.000196569437 -1223.17374192076 -0.000007212351 -1223.17374308184 -0.000001161080 -1223.17390913259 -0.000166050751 -1223.17390935271 -0.000000220117 -1223.17390922970 0.000000123014 -1223.17390941107 -0.000000181376 -1223.17390941601 -0.000000004936 -1223.17390941647 -0.000000000462 -1223.17390941652 -0.000000000050 -1223.17390941654 -0.000000000020 -1223.17390942 14 1.219151332690e+03 -4.078329862937e+03 1.042976327481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25661661. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O 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 -100.677921 -100.677834 -14.081494 -14.019855 -10.075303 -10.005101 -9.972272 -9.939385 -9.931319 -9.156661 -9.156570 -6.982083 -6.981991 -6.969287 -6.969202 -6.968834 -6.968748 -0.952493 -0.862623 -0.787611 -0.726517 -0.714434 -0.689270 -0.631515 -0.605801 -0.530290 -0.500631 -0.460500 -0.441677 -0.422644 -0.407876 -0.398618 -0.389389 -0.364003 -0.326005 -0.319682 -0.268246 -0.260367 -0.247921 -0.237421 -0.232558 -0.216185 -0.101840 -0.071942 -0.041020 0.033100 0.050452 0.066347 0.094934 0.104050 0.120012 0.135132 0.140526 0.168296 0.172478 0.179459 0.214905 0.219641 0.247585 0.250300 0.273078 0.279427 0.321503 0.333085 0.335160 0.345963 0.378681 0.379046 0.411631 0.435718 0.438241 0.496540 0.519628 0.532656 0.539601 0.578636 0.611288 0.612237 0.645530 0.670248 0.685570 0.723724 0.739750 0.742979 0.760106 0.784977 0.825177 0.839638 0.899571 0.921070 0.951552 0.962025 0.965001 1.025912 1.036536 1.075666 1.143723 1.195230 1.260177 1.371925 1.430160 5.892869 5.907803 5.916032 5.928776 5.935606 5.951740 8.604739 8.697915 22.311452 22.451301 22.484333 22.586959 22.657680 31.437550 31.490163 217.476814 217.572505 137.017005 137.017005 22.044097 22.045425 15.964293 15.957859 15.955999 15.955556 15.954471 21.398157 21.398162 20.479914 20.479922 20.496722 20.496720 20.497265 20.497265 1.826240 2.037961 1.929244 2.341257 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0.00475 0.00000 0.00005 0.00005 -0.00052 0.00241 0.00200 -0.00072 0.00149 0.00084 0.00070 0.00139 0.00184 -0.00033 0.00034 0.00011 0.00011 -0.00015 -0.00015 -0.00186 -0.00387 -0.00823 0.00365 0.00000 -0.01676 0.00026 -0.00178 0.00852 0.03110 0.06305 0.00003 0.01947 -0.00003 0.06820 -0.01636 0.13550 -0.00001 0.00004 -0.06329 -0.07061 -0.00022 -0.00010 0.16843 0.00010 0.00004 -0.04820 -0.00011 0.16603 0.00038 0.12302 -0.10709 0.79803 0.42569 -0.51873 0.00027 0.45635 -0.72556 -0.02273 0.00023 -0.76892 0.90597 -0.00194 -0.28113 -0.69492 -1.18063 -0.00574 -1.78713 0.42001 -0.66538 0.02240 0.81641 0.00214 -1.02440 -0.09387 -0.00218 -2.06058 -0.41182 -2.45352 -0.03318 -1.36106 -0.66954 0.04419 0.00068 0.16321 0.00013 -0.28689 0.00011 -0.83238 -0.02293 -1.21956 0.63818 0.55347 0.03250 -0.00800 0.56644 0.00166 -1.30669 -0.33263 -2.85717 -0.96573 -1.25430 0.81749 -2.82742 0.01544 -0.00007 -0.03706 -0.00015 -0.05198 -0.00010 -0.15637 -0.00017 -0.06762 -0.08619 -0.07772 -0.04593 -0.02963 0.01840 -0.14584 -0.03167 -0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22399 0.97449 1.01214 1.08474 0.91537 1.79745 1.79999 1.78936 0.22826 0.22805 0.22922 0.84973 0.88241 0.74331 0.88070 0.93570 0.69849 0.74386 1.22399 0.97449 1.01214 1.08471 0.91541 1.79748 1.80000 1.78933 0.22826 0.22805 0.22922 0.85000 0.88245 0.74296 0.88121 0.93589 0.69808 1.15914 0.83114 0.82855 0.70065 0.96578 0.99778 1.15847 -0.04012 0.20585 0.42781 1.15976 0.83032 0.89123 0.71359 1.08992 0.94680 0.88990 0.15901 -0.09816 0.25312 1.17450 0.81413 0.77691 0.28533 0.83559 0.94361 0.74602 -0.13086 -0.04532 0.17272 1.17463 0.81412 0.71374 0.88801 0.77718 0.86534 0.76522 0.13741 0.22742 0.19166 1.17426 0.81427 0.74448 0.50524 0.92787 0.89469 0.83636 0.15838 0.00640 0.27872 1.17417 0.81435 0.72423 0.72329 0.89069 0.91630 0.93791 0.17159 0.20494 0.21188 1.17448 0.81418 0.77778 0.47493 0.87972 0.96888 0.71751 0.09095 0.16360 0.19989 0.48702 0.16443 0.51075 0.24180 0.50768 0.23854 0.50392 0.24467 0.50392 0.24468 0.51438 0.23362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N C C C C C H H H H H H -0.017249 -0.017507 -0.235042 0.164505 0.427361 -0.554738 -0.340667 -0.769340 -0.261908 0.348548 0.247448 0.253775 0.251416 0.251405 0.251995 0.00000 2.79378522e+00 -4.69053595e-01 1.44009703e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1011 -1.1922 0.0037 7.2005 -69.1088 -59.4415 -71.7145 -1.3271 -0.0044 -0.0044 -2.3539 7.3135 -4.9596 -1.3271 -0.0044 -0.0044 113.2033 39.4642 0.0558 38.9288 10.0445 0.0225 27.5322 10.8475 0.0215 0.0032 -1246.8516 -448.3422 -429.4640 -68.9817 -0.0750 -62.3827 0.0051 -0.0410 0.0081 -295.6544 -289.8440 -158.4731 -0.0194 -0.0176 -26.7500 0 -1223.1739094 5.272E-9 8.917E-4 -1.7500511,5.4373732,-3.6873221,-0.986652,-0.0032465,-0.0033062 C01 [X(C5H6Cl2N2)] 2.7937852 -0.4690536 0.0014401 @ -0.000162770 -0.000306480 -0.000157154 -0.000165246 -0.000308997 0.000154153 0.000343803 -0.001807710 0.000003415 0.001243810 -0.002240885 -0.000007187 0.001391350 0.000530657 0.000000256 -0.000690975 0.003797295 0.000000273 -0.000550683 -0.001527301 -0.000004017 -0.001728285 0.000816075 0.000000705 -0.000621280 0.001154714 0.000021107 0.000134816 0.000101253 -0.000002471 -0.000114077 0.000052628 -0.000002380 0.000275136 -0.000236112 0.000000235 0.000331599 0.000023927 0.000069740 0.000331564 0.000022709 -0.000069301 -0.000018762 -0.000071771 -0.000007375 158.97289999999998 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223839 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.97289999999998 0 1 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30057.inp" -scrdir="/scratch/" chk=000223839-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 000223839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003701 0.000869 0.009243 0.003895 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.647149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.0282508906 118 264 118 42 42 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 0 158.97289999999998 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.063207 0.000000 2.749980 2.750196 0.000000 2.767328 2.767369 2.420557 0.000000 3.875886 3.874904 1.383011 2.844628 0.000000 1.958315 1.958597 1.428143 1.397958 2.475802 0.000000 4.324212 4.322724 2.379350 2.458729 1.392787 2.824333 0.000000 4.986841 4.985850 2.464789 4.350708 1.509827 3.817795 2.577541 0.000000 3.806690 3.805704 2.704266 1.338070 2.417596 2.351162 1.435928 3.852909 0.000000 2.915573 2.916547 1.023289 3.327732 2.091502 2.096182 3.312357 2.616127 3.726460 0.000000 5.357643 5.355843 3.380603 3.432499 2.166983 3.913910 1.090209 2.841650 2.210408 4.237437 0.000000 5.861797 5.860325 3.384992 4.894790 2.154016 4.623906 2.695678 1.099978 4.117290 3.683321 2.510760 0.000000 5.420986 4.889152 2.776755 4.830749 2.167669 4.142698 3.298026 1.106164 4.472656 2.673804 3.604733 1.788848 0.000000 4.890648 5.421031 2.776791 4.830639 2.167673 4.142958 3.297938 1.106164 4.472468 2.673874 3.604585 1.788844 1.787737 0.000000 4.620977 4.620120 3.800575 2.061455 3.415508 3.323906 2.197979 4.763003 1.096502 4.822377 2.551103 4.848735 5.410747 5.410359 0.000000 C5H6Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:8,7,9,5,6,1,2,4,3/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:15ClClNN2C3CC3CC3HHHHHH/rB:;;;s3;s1s2s3s4;s5;s5;s4s7;s3;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 1.5860304 0.8220905 0.8054533 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= 2775 NPrTT= 13408 LenC2= 2588 LenP2D= 8830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.06D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1223.01211888972 -1222.78108371414 0.231035175577 -1223.08869730709 -0.307613592954 -1223.11527226347 -0.026574956372 -1223.16245056940 -0.047178305938 -1223.17324168070 -0.010791111296 -1223.17374821045 -0.000506529747 -1223.17385141847 -0.000103208022 -1223.17386467173 -0.000013253261 -1223.17386524820 -0.000000576468 -1223.17391300974 -0.000047761539 -1223.17391327357 -0.000000263829 -1223.17391313379 0.000000139781 -1223.17391336211 -0.000000228322 -1223.17391337570 -0.000000013593 -1223.17391337604 -0.000000000337 -1223.17391337612 -0.000000000077 -1223.17391337612 -0.000000000001 -1223.17391337613 -0.000000000017 -1223.17391338 19 1.219151365467e+03 -4.078329751994e+03 1.042976222260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25661853. IVT= 61960 IEndB= 61960 NGot= 402653184 MDV= 377940494 LenX= 377940494 LenY= 377926129 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= 7021 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25648213. 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= 7021 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= 6.65D-15 2.08D-09 XBig12= 2.54D+02 8.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.65D-15 2.08D-09 XBig12= 6.50D+01 1.63D+00. 45 vectors produced by pass 2 Test12= 6.65D-15 2.08D-09 XBig12= 3.82D-01 8.77D-02. 45 vectors produced by pass 3 Test12= 6.65D-15 2.08D-09 XBig12= 3.45D-04 3.55D-03. 35 vectors produced by pass 4 Test12= 6.65D-15 2.08D-09 XBig12= 8.30D-08 4.77D-05. 5 vectors produced by pass 5 Test12= 6.65D-15 2.08D-09 XBig12= 1.00D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 6.65D-15 2.08D-09 XBig12= 1.72D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.457 -6.508 85.883 0.014 -0.022 71.094 220.377 -17.284 176.482 0.052 -0.064 135.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT303S Sun Dec 3 02:51:16 2017 -100.67792 -100.67783 -14.08149 -14.01986 -10.07530 -10.00511 -9.97228 -9.93938 -9.93132 -9.15666 -9.15657 -6.98208 -6.98199 -6.96928 -6.96920 -6.96883 -6.96875 -0.95249 -0.86262 -0.78761 -0.72652 -0.71443 -0.68927 -0.63152 -0.60580 -0.53029 -0.50064 -0.46050 -0.44168 -0.42265 -0.40788 -0.39862 -0.38939 -0.36400 -0.32601 -0.31968 -0.26825 -0.26037 -0.24792 -0.23742 -0.23256 -0.21619 -0.10184 -0.07194 -0.04102 0.03310 0.05044 0.06634 0.09492 0.10405 0.12000 0.13513 0.14049 0.16830 0.17243 0.17946 0.21485 0.21964 0.24758 0.25008 0.27304 0.27943 0.32147 0.33314 0.33518 0.34598 0.37868 0.37904 0.41162 0.43577 0.43825 0.49655 0.51960 0.53265 0.53959 0.57863 0.61124 0.61224 0.64551 0.67022 0.68552 0.72367 0.73969 0.74296 0.76006 0.78498 0.82520 0.83962 0.89957 0.92106 0.95156 0.96206 0.96499 1.02590 1.03645 1.07560 1.14373 1.19518 1.26017 1.37193 1.43014 5.89284 5.90775 5.91598 5.92875 5.93563 5.95176 8.60474 8.69792 22.31145 22.45130 22.48433 22.58697 22.65768 31.43755 31.49016 217.47681 217.57251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N C C C C C H H H H H H -0.017245 -0.017506 -0.234889 0.164653 0.427251 -0.554947 -0.340552 -0.769402 -0.261972 0.348529 0.247443 0.253796 0.251427 0.251416 0.251998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N C C C C C -0.017245 -0.017506 0.113639 0.164653 0.427251 -0.554947 -0.093108 -0.012763 -0.009975 0.00000 -2.69753486e+00 -8.65128658e-01 1.02945125e-04 1.14457130e+02 -6.50832914e+00 8.58826039e+01 1.42954006e-02 -2.16420242e-02 7.10939002e+01 -17.8838 -11.3009 0.0020 0.0029 0.0037 15.5405 35.0790 96.7995 128.3528 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 33.8711 96.7878 128.3514 204.1067 235.9890 274.5792 306.1713 325.7544 384.1716 399.9679 508.3518 568.3222 663.1744 695.4422 783.1852 803.7528 809.4119 872.1115 970.3897 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