Gaussian 09 GINC-KIMIK2024 CBGUSER 000244052 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 189.55479999999994 0 1 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10816.inp" -scrdir="/scratch/" chk=000244052.chk nprocshared=4 mem=7GB #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 000244052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 8 6 12 13 13 22 23 7 8 11 7 9 14 10 10 15 16 17 18 19 13 20 21 1.7221 1.3812 1.451 1.2194 1.3814 1.0083 1.009 1.3954 1.4129 1.488 1.409 1.3987 1.0873 1.3926 1.3998 1.0846 1.092 1.1027 1.1027 1.0974 1.5287 1.1068 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 22 7 7 8 2 2 7 5 5 6 1 1 5 6 6 10 8 8 9 5 5 5 17 17 18 2 2 2 13 13 20 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 22 23 23 8 11 11 7 9 9 6 14 14 5 10 10 10 15 15 9 16 16 17 18 19 18 19 19 13 20 21 20 21 21 4 12 12 117.8076 120.1662 122.3776 117.4562 118.3176 121.5454 120.137 112.1108 125.3408 122.5484 119.0862 121.3864 119.5274 118.8977 118.9458 122.1566 118.0963 122.2153 119.6884 119.7949 120.2866 119.9185 111.1664 111.1648 113.1862 106.34 107.319 107.3193 106.5892 109.619 109.6195 110.2761 110.2746 110.3866 121.9073 120.572 117.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 22 22 23 23 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 9 9 2 2 7 7 1 1 5 5 6 6 15 15 2 2 20 20 21 21 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 6 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 9 13 20 21 3 12 3 12 6 14 6 14 1 10 1 10 17 18 19 17 18 19 5 14 5 14 10 15 10 15 9 16 9 16 8 16 8 16 3 4 3 4 3 4 -179.9939 0.007 179.9942 -60.6604 60.6504 -0.0158 179.9913 -179.9827 0.0244 -0.0003 180.0 179.9991 -0.0006 179.9993 0.0001 -0.0001 -179.9993 120.8833 -120.8599 0.0113 -59.1173 59.1395 -179.9893 -179.9989 0.0008 0.0002 179.9999 179.9992 0.0002 0.0002 -179.9988 -179.9989 0.0011 0.0003 -179.9996 -0.0005 179.9995 179.9986 -0.0015 179.9576 -0.0494 61.0402 -118.9668 -61.1253 118.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4710 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00918 0.01016 0.01172 0.01569 0.01936 0.01938 0.01941 0.01999 0.02022 0.02036 0.02065 0.02084 0.02099 0.02130 0.02145 0.06231 0.07267 0.07360 0.07547 0.11400 0.13704 0.14040 0.15304 0.16000 0.16000 0.16000 0.16003 0.16018 0.16098 0.16679 0.22617 0.23140 0.23645 0.24789 0.24995 0.25000 0.25148 0.26409 0.27901 0.28478 0.32895 0.32949 0.33333 0.33388 0.33427 0.33990 0.34605 0.35161 0.35419 0.36599 0.40289 0.41420 0.41768 0.44247 0.45223 0.45974 0.46258 0.46778 0.47580 0.48345 0.52350 0.89217 RFO step: Lambda=-1.57136967D-06. 1 2 3 0.00175609 0.00000732 0.00000000 0.00000503 0.00000231 0.00000231 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.45762 2.66240 2.77498 2.39238 2.59443 1.92499 1.92863 2.67078 2.68273 2.86189 2.67376 2.67284 2.06882 2.65343 2.67080 2.06570 2.06685 2.08864 2.08854 2.08320 2.90002 2.09282 2.09272 2.05796 2.08133 2.08463 2.11722 2.03875 2.11241 2.13203 2.01361 2.16546 2.10412 2.12005 2.09125 2.07188 2.08148 2.06288 2.13882 2.07256 2.12966 2.08097 2.09208 2.09593 2.09518 1.93857 1.93830 1.93800 1.86044 1.89289 1.89308 1.91486 1.93587 1.93548 1.88831 1.88874 1.89933 2.18148 2.08892 2.01278 -3.13891 0.00221 3.14035 -1.05766 1.05488 0.00165 3.13954 -3.13908 -0.00120 0.00032 3.14137 -3.14106 -0.00001 3.14134 -0.00038 -0.00047 3.14100 2.10457 -2.11135 -0.00336 -1.03679 1.03047 3.13846 3.14127 0.00022 0.00014 -3.14092 3.14154 -0.00041 -0.00055 3.14068 3.14144 -0.00001 -0.00003 -3.14148 0.00050 -3.14124 -3.14075 0.00070 3.14075 0.00266 1.02667 -2.11143 -1.02856 2.11653 0.00007 -0.00009 0.00008 -0.00064 0.00017 0.00009 -0.00008 0.00008 0.00004 -0.00017 0.00007 -0.00005 -0.00002 0.00002 0.00007 0.00000 0.00000 0.00004 0.00003 0.00001 0.00019 -0.00003 0.00000 0.00006 0.00000 0.00014 -0.00014 -0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00009 -0.00009 0.00007 0.00002 0.00001 -0.00008 0.00007 0.00000 -0.00006 0.00007 -0.00006 0.00000 0.00006 0.00004 0.00004 0.00005 -0.00005 -0.00005 -0.00005 0.00025 -0.00009 -0.00013 -0.00006 0.00001 0.00002 -0.00022 0.00010 0.00012 0.00000 0.00000 0.00002 0.00005 -0.00007 -0.00005 0.00007 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00006 -0.00005 0.00007 -0.00005 -0.00023 0.00003 0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00009 0.00007 0.00004 0.00001 0.00005 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00002 0.00002 0.00003 0.00016 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 0.00009 -0.00002 -0.00008 0.00000 0.00009 -0.00009 0.00004 -0.00003 -0.00001 0.00004 0.00011 -0.00016 0.00003 0.00004 -0.00007 0.00008 -0.00003 -0.00006 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00018 -0.00004 -0.00006 0.00000 0.00001 -0.00009 -0.00008 0.00001 0.00007 -0.00002 -0.00002 0.00002 0.00011 -0.00007 -0.00012 0.00014 -0.00010 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 0.00006 0.00005 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00006 0.00013 -0.00012 0.00023 -0.00002 0.00097 -0.00041 0.00009 -0.00083 0.00038 -0.00005 -0.00018 0.00051 -0.00016 -0.00069 0.00011 -0.00036 -0.00020 -0.00004 0.00025 -0.00003 -0.00016 0.00005 0.00002 -0.00008 -0.00025 -0.00008 -0.00002 0.00004 -0.00009 0.00121 -0.00113 -0.00035 0.00000 0.00035 -0.00014 -0.00067 0.00081 -0.00059 0.00051 0.00008 -0.00014 -0.00076 0.00090 -0.00018 -0.00057 0.00075 -0.00059 0.00008 0.00051 0.00019 0.00023 0.00047 -0.00032 -0.00034 -0.00029 -0.00001 -0.00022 -0.00038 -0.00011 0.00033 0.00041 -0.00038 0.00043 -0.00002 0.00018 0.00028 -0.00025 -0.00054 -0.00042 -0.00443 0.00510 -0.00518 0.00435 0.00001 0.00001 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00106 -0.00118 -0.00107 -0.00101 -0.00114 -0.00103 0.00006 0.00006 -0.00003 -0.00003 -0.00008 -0.00007 0.00003 0.00004 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00613 -0.00286 0.00648 -0.00251 0.00587 -0.00312 0.00074 -0.00038 0.00010 -0.00081 0.00037 0.00001 -0.00018 0.00043 -0.00009 -0.00065 0.00012 -0.00031 -0.00016 -0.00002 0.00022 -0.00002 -0.00012 0.00007 0.00004 -0.00005 -0.00009 -0.00008 -0.00002 0.00003 -0.00007 0.00114 -0.00107 -0.00026 -0.00002 0.00028 -0.00015 -0.00057 0.00072 -0.00055 0.00048 0.00007 -0.00010 -0.00065 0.00074 -0.00015 -0.00053 0.00067 -0.00051 0.00005 0.00046 0.00021 0.00024 0.00043 -0.00031 -0.00033 -0.00029 0.00018 -0.00026 -0.00044 -0.00012 0.00034 0.00032 -0.00048 0.00043 0.00004 0.00016 0.00025 -0.00023 -0.00043 -0.00049 -0.00455 0.00524 -0.00528 0.00451 0.00001 0.00002 0.00005 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00100 -0.00110 -0.00101 -0.00096 -0.00107 -0.00097 0.00006 0.00006 -0.00003 -0.00003 -0.00008 -0.00006 0.00003 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00632 -0.00292 0.00661 -0.00263 0.00610 -0.00314 3.45836 2.66202 2.77507 2.39158 2.59480 1.92500 1.92845 2.67120 2.68263 2.86124 2.67388 2.67253 2.06866 2.65342 2.67102 2.06569 2.06673 2.08871 2.08858 2.08315 2.89993 2.09274 2.09270 2.05799 2.08126 2.08577 2.11615 2.03849 2.11239 2.13231 2.01346 2.16489 2.10484 2.11950 2.09173 2.07196 2.08139 2.06224 2.13956 2.07241 2.12913 2.08164 2.09157 2.09598 2.09564 1.93878 1.93854 1.93843 1.86013 1.89255 1.89279 1.91504 1.93560 1.93504 1.88819 1.88908 1.89965 2.18101 2.08935 2.01281 -3.13875 0.00246 3.14011 -1.05809 1.05439 -0.00290 -3.13840 3.13882 0.00332 0.00033 3.14139 -3.14101 0.00005 3.14138 -0.00037 -0.00047 3.14097 2.10357 -2.11245 -0.00437 -1.03775 1.02940 3.13749 3.14134 0.00028 0.00011 -3.14095 3.14146 -0.00047 -0.00053 3.14072 3.14140 -0.00005 -0.00005 -3.14149 0.00049 -3.14125 -3.14076 0.00068 -3.13611 -0.00026 1.03328 -2.11406 -1.02246 2.11339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000642 0.000092 0.009357 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466473e-06 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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 8 6 12 13 13 22 23 7 8 11 7 9 14 10 10 15 16 17 18 19 13 20 21 1.8297 1.4089 1.4685 1.266 1.3729 1.0187 1.0206 1.4133 1.4196 1.5144 1.4149 1.4144 1.0948 1.4041 1.4133 1.0931 1.0937 1.1053 1.1052 1.1024 1.5346 1.1075 1.1074 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 13 13 22 7 7 8 2 2 7 5 5 6 1 1 5 6 6 10 8 8 9 5 5 5 17 17 18 2 2 2 13 13 20 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 22 23 23 8 11 11 7 9 9 6 14 14 5 10 10 10 15 15 9 16 16 17 18 19 18 19 19 13 20 21 20 21 21 4 12 12 117.9124 119.2516 119.4405 121.3079 116.8119 121.0319 122.1562 115.3711 124.0717 120.5572 121.4697 119.8201 118.7102 119.2602 118.1945 122.5452 118.7488 122.0204 119.2307 119.8672 120.088 120.0449 111.0721 111.0564 111.0392 106.5954 108.4546 108.4656 109.7136 110.9169 110.8946 108.1923 108.2171 108.8233 124.9897 119.6864 115.3236 -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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 12 6 6 6 22 22 23 23 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 9 9 2 2 7 7 1 1 5 5 6 6 15 15 2 2 20 20 21 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 6 6 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 7 9 13 20 21 3 12 3 12 6 14 6 14 1 10 1 10 17 18 19 17 18 19 5 14 5 14 10 15 10 15 9 16 9 16 8 16 8 16 3 4 3 4 3 -179.8461 0.1267 179.9286 -60.5997 60.4403 0.0948 -180.1175 180.1438 -0.0686 0.0183 179.9873 -179.9694 -0.0004 179.9856 -0.0215 -0.0269 179.966 120.5832 -120.9714 -0.1924 -59.4038 59.0416 179.8205 179.9817 0.0124 0.008 -179.9613 179.997 -0.0236 -0.0316 179.9478 179.9912 -0.0005 -0.0017 -179.9935 0.0285 -179.9798 -179.9516 0.0402 -180.0481 0.1522 58.8239 -120.9758 -58.9321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.92203 1.78340 1.80346 1.80234 0.22826 0.22681 0.22759 0.68424 0.93759 0.91577 0.53172 0.93739 0.96367 1.13225 0.85942 0.93793 0.90032 1.00297 1.15035 1.30747 0.20101 0.34621 0.46398 1.13243 0.85927 0.97069 0.83490 1.16350 1.20642 1.04358 0.28511 0.36425 0.36597 1.15912 0.83131 0.82951 0.70666 1.00780 0.98103 1.16291 0.21275 0.19500 0.52231 1.17437 0.81395 0.76066 0.31588 0.92503 0.89708 0.77516 -0.21418 -0.22185 0.16827 1.17442 0.81400 0.77940 0.25823 0.76417 0.96124 0.83028 -0.05923 -0.12413 0.17442 1.17430 0.81400 0.74776 0.55805 0.92248 0.91803 0.80831 0.15898 0.24238 0.24705 1.17431 0.81389 0.74308 0.67765 0.78535 0.95407 0.87585 -0.03244 0.12858 0.25616 1.17426 0.81416 0.74530 0.52496 0.92481 0.91573 0.82386 0.03860 0.14345 0.27170 1.17435 0.81403 0.75122 0.51668 0.92204 0.92496 0.78107 0.02069 0.07997 0.21171 1.17415 0.81431 0.72256 0.72265 0.92792 0.89505 0.92986 0.22429 0.17954 0.22690 1.17437 0.81410 0.75295 0.62793 0.82037 0.82315 0.96907 0.06219 0.11848 0.19192 1.17452 0.81406 0.79527 0.22935 0.90555 0.84639 0.74735 0.11557 0.07246 0.14853 0.51522 0.22373 0.51843 0.22075 0.51343 0.23403 0.50668 0.24620 0.50668 0.24620 0.51384 0.25823 0.50919 0.24572 0.50919 0.24574 0.49391 0.17340 0.48988 0.16106 1.0836 -2.2913 0.6379 2.6137 -102.2967 -75.2077 -84.9592 11.3141 -3.6557 -2.0833 -14.8088 12.2801 2.5287 11.3141 -3.6557 -2.0833 -9.6913 -60.7947 26.6131 -10.8343 -106.0520 35.1804 -22.4995 -19.0451 10.1364 -7.8866 -5030.8125 -682.0056 -159.2470 519.3336 -238.1069 187.9356 78.2005 -108.2897 91.0648 -891.5088 -796.2859 -148.5672 54.1667 -60.0348 40.3445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.55479999999994 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028123 0.000000 9.324081 3.636042 0.000000 8.629212 2.621016 2.341151 0.000000 2.811112 3.706796 7.301361 6.148377 0.000000 4.622398 1.408883 4.859356 4.026261 2.467236 0.000000 4.108160 2.386453 6.021162 4.742355 1.413315 1.414894 0.000000 1.829695 4.198462 7.539664 6.802397 1.419637 2.792951 2.413058 0.000000 4.109837 2.493648 5.263675 5.012782 2.871820 1.414407 2.457096 2.438363 0.000000 2.783352 3.755523 6.673421 6.348225 2.476225 2.433305 2.813581 1.404136 1.413325 0.000000 3.135754 4.932046 8.568065 7.147027 1.514445 3.856557 2.549080 2.568552 4.386260 3.868676 0.000000 6.905418 1.468455 2.425323 2.458115 4.930186 2.465418 3.733605 5.114772 2.891441 4.303612 6.271621 0.000000 8.347861 2.455961 1.265996 1.372912 6.160172 3.772755 4.835012 6.531979 4.408610 5.814988 7.369708 1.534624 0.000000 4.985707 2.563635 6.081406 4.427201 2.175965 2.165331 1.094774 3.415303 3.437929 3.908111 2.760450 4.029249 4.830454 0.000000 4.951244 2.793651 4.742963 4.986720 3.964766 2.198872 3.458917 3.423303 1.093123 2.168243 5.479207 2.596935 4.112310 4.353061 0.000000 2.894640 4.661019 7.226828 7.186281 3.459812 3.429033 3.907218 2.169716 2.177526 1.093728 4.737780 4.969702 6.504194 5.001810 2.494743 0.000000 3.035728 5.616699 9.221544 7.848385 2.172279 4.503666 3.282239 2.891610 4.894304 4.223186 1.105263 6.913298 8.041391 3.531997 5.965095 4.974764 0.000000 3.029916 5.619449 9.225896 7.852122 2.172039 4.505296 3.284238 2.889009 4.894568 4.221587 1.105206 6.916600 8.045641 3.535536 5.965639 4.972327 1.772248 0.000000 4.234555 4.874680 8.459975 6.793185 2.169681 4.058239 2.645076 3.476012 4.889480 4.645736 1.102383 6.306694 7.216602 2.393560 5.966139 5.607734 1.791157 1.791235 0.000000 6.878690 2.131679 2.721295 3.174920 5.155168 2.779032 4.095387 5.159253 2.864768 4.216610 6.548743 1.107472 2.154714 4.522351 2.376429 4.750936 7.264225 7.044161 6.682799 0.000000 6.876119 2.131361 2.722350 3.176949 5.152159 2.777542 4.092758 5.156813 2.863934 4.215153 6.545103 1.107419 2.154998 4.519449 2.376921 4.750035 7.036888 7.263146 6.679932 1.801192 0.000000 9.624767 3.634172 2.600874 1.018660 7.095187 5.035331 5.682793 7.801166 6.029222 7.366844 8.018919 3.400873 2.071070 5.267412 5.969607 8.200961 8.720338 8.724134 7.583213 4.047071 4.049662 0.000000 7.950996 2.143233 3.236048 1.020588 5.348709 3.457937 3.935835 6.145145 4.636710 5.873829 6.241369 2.579554 2.074584 3.491152 4.831292 6.802798 6.954835 6.957811 5.824294 3.345057 3.347452 1.777564 0.000000 2.1277949 0.2577695 0.2305917 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4691 LenP2D= 15722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.15373308919 -1013.12786568157 0.025867407622 -1013.33067486348 -0.202809181908 -1013.18169286022 0.148982003256 -1013.40282545570 -0.221132595480 -1013.42714082537 -0.024315369666 -1013.42818490157 -0.001044076207 -1013.42836547709 -0.000180575513 -1013.42838305022 -0.000017573136 -1013.42838533171 -0.000002281487 -1013.42845756498 -0.000072233273 -1013.42845770622 -0.000000141235 -1013.42845761386 0.000000092354 -1013.42845773774 -0.000000123878 -1013.42845774399 -0.000000006249 -1013.42845774414 -0.000000000148 -1013.42845774415 -0.000000000010 -1013.42845774417 -0.000000000021 -1013.42845774 18 1.010230670692e+03 -4.051145678969e+03 1.194470593304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26318773e-01 -9.01471475e-01 2.50987320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.049446714 0.004521634 0.000695826 -0.009604708 -0.002155827 0.000184014 -0.050262706 0.045907779 -0.013876302 0.010292074 -0.000725642 0.000562564 0.000262907 -0.002510571 0.000676698 -0.001324208 -0.013010836 0.003366130 0.005033932 0.007396263 -0.001746476 -0.031361757 -0.001487707 -0.000792506 -0.003089602 0.003341913 -0.000991973 0.002275740 0.007591942 -0.001885989 0.008700778 -0.012484767 0.003587201 0.001011813 -0.008476205 0.002241280 0.030810492 -0.035008746 0.010313615 -0.002056576 -0.003168299 0.000735662 -0.003273726 0.004543699 -0.001341492 0.001223584 0.001002242 -0.000204444 0.002172324 -0.000434302 -0.001197156 0.002091553 0.000243648 0.001405761 -0.004421860 -0.001266987 0.000171175 -0.003801231 0.002578977 -0.001707530 -0.003784596 0.002980540 -0.000020974 -0.011050456 0.001890897 -0.000914466 0.010709516 -0.001269645 0.000739381 0.050262706 0.013089129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.44160883822 -1013.44162630087 -0.000017462658 -1013.44162527948 0.000001021393 -1013.44162666389 -0.000001384413 -1013.44162671516 -0.000000051265 -1013.44162672618 -0.000000011021 -1013.44162672865 -0.000000002470 -1013.44162672883 -0.000000000176 -1013.44162672884 -0.000000000017 -1013.44162672884 0.000000000004 -1013.44162673 10 1.009494829564e+03 -4.020027328204e+03 1.179336069078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705722 -18.816193 -18.741565 -14.029067 -10.017031 -9.984779 -9.977307 -9.967650 -9.941669 -9.930231 -9.926564 -9.921926 -9.903863 -9.184731 -7.010369 -6.996834 -6.996492 -0.992781 -0.952522 -0.838386 -0.817115 -0.767090 -0.720210 -0.705303 -0.654669 -0.637613 -0.570399 -0.553388 -0.539345 -0.508264 -0.490232 -0.456184 -0.449195 -0.440359 -0.417804 -0.409653 -0.390549 -0.387155 -0.364164 -0.361937 -0.353744 -0.341757 -0.338388 -0.337612 -0.314918 -0.310281 -0.271688 -0.271356 -0.240225 -0.237107 -0.213632 -0.206637 -0.056368 -0.044015 -0.028569 -0.018701 0.028354 0.070041 0.082958 0.086911 0.090173 0.099473 0.104206 0.126349 0.136438 0.143714 0.155003 0.167175 0.169315 0.176625 0.190566 0.204810 0.224881 0.234196 0.236921 0.237065 0.251294 0.255295 0.280810 0.287400 0.296355 0.305422 0.313901 0.335612 0.342944 0.349638 0.349780 0.361641 0.374381 0.375587 0.382841 0.387638 0.404731 0.416849 0.426279 0.458593 0.461590 0.465695 0.482696 0.488002 0.500230 0.505250 0.525924 0.537012 0.591162 0.603739 0.609461 0.630992 0.686793 0.689281 0.700302 0.728627 0.760324 0.795771 0.817780 0.829921 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1.519039 1.354679 1.417318 0.896024 1.672149 1.374353 2.055218 1.785980 1.247115 1.370448 1.198512 1.173221 1.314109 1.298705 1.856837 1.392554 1.497875 1.296877 1.904700 1.625911 1.307605 2.180442 1.853711 1.467502 2.016345 2.241750 1.899222 1.552411 2.254683 2.316713 2.115189 1.494958 2.677935 2.007182 3.421632 1.597729 2.478590 2.203129 2.723927 2.390946 2.818955 2.524026 2.549210 2.457365 3.196910 2.504296 2.792963 2.720168 2.740384 2.844086 2.718375 2.821245 2.718919 2.735825 3.120426 3.029088 2.884054 2.999401 2.894318 3.035651 3.049370 2.531808 2.561059 3.009152 2.988864 2.809008 3.224499 2.842728 2.797895 2.663748 2.775613 3.000562 3.299295 3.050329 5.133757 5.412419 16.519190 16.578726 16.514457 34.869781 57.408408 57.410026 57.407751 57.385311 57.405688 57.398690 57.390547 57.394529 57.383942 80.074842 105.843493 105.843621 561.942839 1.009494829564D+03 PT592.900S 2018-01-19T21:28:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl 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-0.01313 0.01793 -0.00301 -0.03711 0.01404 0.01901 -0.00099 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22403 0.97460 1.01025 1.08740 0.92784 1.78212 1.80298 1.80247 0.22895 0.22722 0.22789 0.66025 0.92699 0.91370 0.57941 0.95644 0.98197 1.13229 0.85942 0.93812 0.90891 0.98898 1.14364 1.30795 0.22039 0.35278 0.46799 1.13253 0.85919 0.97426 0.85859 1.16077 1.16657 1.04696 0.31867 0.36050 0.38066 1.15913 0.83130 0.82961 0.71267 1.00644 0.98265 1.15438 0.22053 0.19405 0.51015 1.17442 0.81399 0.75984 0.35502 0.91117 0.89207 0.77080 -0.20298 -0.21782 0.17244 1.17446 0.81403 0.77716 0.27984 0.75339 0.95191 0.82685 -0.05828 -0.11713 0.17677 1.17432 0.81403 0.74710 0.56626 0.91063 0.91727 0.80675 0.14740 0.23716 0.25242 1.17446 0.81390 0.74025 0.72013 0.73831 0.94143 0.86269 -0.01094 0.07915 0.24911 1.17430 0.81417 0.74612 0.54049 0.91675 0.91024 0.81498 0.04111 0.13254 0.27132 1.17438 0.81405 0.75244 0.52817 0.91279 0.92517 0.77741 0.01374 0.08863 0.21621 1.17418 0.81433 0.72326 0.72592 0.92345 0.88214 0.92990 0.21673 0.17661 0.22842 1.17439 0.81412 0.75138 0.62727 0.81904 0.81715 0.96851 0.06131 0.12340 0.19311 1.17457 0.81409 0.79357 0.23838 0.89530 0.84096 0.73707 0.12146 0.06650 0.15992 0.51213 0.23475 0.51472 0.22804 0.51142 0.23350 0.50547 0.24671 0.50549 0.24674 0.51178 0.26470 0.50814 0.24328 0.50817 0.24331 0.48769 0.17435 0.48157 0.15834 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.058341 -0.320477 -0.258708 -0.600901 0.571039 0.420990 -0.573349 -0.308489 -0.362020 -0.203005 -0.794934 -0.349681 0.158185 0.253119 0.257232 0.255078 0.247814 0.247771 0.223522 0.248583 0.248523 0.337958 0.360093 0.00000 3.00223392e-01 -1.05125072e+00 2.89240390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7631 -2.6720 0.7352 2.8744 -103.4909 -76.2844 -85.5635 12.0708 -3.9360 -1.8786 -15.0446 12.1619 2.8827 12.0708 -3.9360 -1.8786 -25.9650 -65.9083 27.7291 -6.2728 -118.3061 38.2614 -23.1716 -20.7269 11.0237 -9.9076 -5258.0880 -706.6203 -162.6157 557.2637 -253.6963 201.0999 82.6606 -115.8719 94.4737 -953.6800 -839.4976 -153.1371 62.1341 -65.1976 44.0210 0 -1013.4416267 3.423E-9 1.629E-4 -11.1852974,9.0420512,2.1432463,8.9743685,-2.9263518,-1.3967024 C01 [X(C9H10Cl1N1O2)] 0.3002234 -1.0512507 0.2892404 @ 0.000071577 0.000029616 -0.000004849 0.000269038 0.000078619 -0.000015852 0.000378593 -0.000557273 -0.000002523 0.000120927 -0.000017224 -0.000090502 0.000203212 -0.000110758 0.000038495 0.000000464 0.000085476 -0.000036451 -0.000103476 -0.000191522 0.000035388 -0.000141743 -0.000042206 0.000017364 -0.000064248 -0.000017275 0.000003835 0.000098652 0.000090673 -0.000020004 -0.000217780 0.000241188 -0.000057196 -0.000051107 -0.000025663 -0.000113807 -0.000495171 0.000801591 0.000186776 -0.000014380 0.000026043 -0.000005252 -0.000053010 -0.000032880 0.000005172 0.000023880 -0.000014028 0.000003747 0.000035866 -0.000049239 -0.000009309 0.000043230 -0.000030808 0.000019924 0.000029885 -0.000036002 0.000018577 0.000012890 -0.000049133 0.000003627 0.000069827 -0.000022983 0.000006981 -0.000063103 -0.000096115 0.000012898 -0.000154022 -0.000060097 0.000002958 189.55479999999994 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244052 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.55479999999994 0 1 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12893.inp" -scrdir="/scratch/" chk=000244052-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 000244052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000813 0.000168 0.008328 0.002851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.070780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.7548053078 158 364 158 52 52 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 23 23 23 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 0 189.55479999999994 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028123 0.000000 9.324080 3.636042 0.000000 8.629212 2.621016 2.341152 0.000000 2.811112 3.706796 7.301361 6.148377 0.000000 4.622398 1.408883 4.859356 4.026261 2.467236 0.000000 4.108159 2.386452 6.021161 4.742355 1.413315 1.414894 0.000000 1.829694 4.198463 7.539664 6.802397 1.419637 2.792952 2.413058 0.000000 4.109838 2.493648 5.263674 5.012782 2.871821 1.414407 2.457096 2.438363 0.000000 2.783352 3.755524 6.673422 6.348225 2.476225 2.433306 2.813581 1.404137 1.413325 0.000000 3.135754 4.932046 8.568066 7.147027 1.514445 3.856558 2.549081 2.568552 4.386260 3.868677 0.000000 6.905419 1.468454 2.425323 2.458114 4.930186 2.465418 3.733605 5.114772 2.891441 4.303612 6.271621 0.000000 8.347860 2.455960 1.265996 1.372912 6.160172 3.772755 4.835012 6.531979 4.408609 5.814988 7.369708 1.534623 0.000000 4.985707 2.563635 6.081406 4.427202 2.175965 2.165331 1.094774 3.415303 3.437930 3.908111 2.760450 4.029249 4.830454 0.000000 4.951244 2.793650 4.742963 4.986719 3.964766 2.198872 3.458917 3.423303 1.093123 2.168243 5.479207 2.596935 4.112309 4.353060 0.000000 2.894640 4.661020 7.226828 7.186281 3.459812 3.429033 3.907218 2.169716 2.177526 1.093728 4.737780 4.969703 6.504194 5.001810 2.494744 0.000000 3.035728 5.616699 9.221543 7.848385 2.172279 4.503666 3.282238 2.891609 4.894304 4.223185 1.105263 6.913297 8.041391 3.531997 5.965095 4.974764 0.000000 3.029916 5.619449 9.225896 7.852123 2.172040 4.505297 3.284239 2.889010 4.894569 4.221588 1.105206 6.916600 8.045640 3.535536 5.965639 4.972328 1.772248 0.000000 4.234555 4.874680 8.459976 6.793185 2.169682 4.058240 2.645077 3.476012 4.889481 4.645737 1.102384 6.306694 7.216602 2.393559 5.966139 5.607735 1.791157 1.791235 0.000000 6.878690 2.131679 2.721295 3.174920 5.155168 2.779032 4.095386 5.159254 2.864768 4.216610 6.548743 1.107473 2.154713 4.522351 2.376428 4.750936 7.264224 7.044161 6.682799 0.000000 6.876118 2.131361 2.722350 3.176949 5.152158 2.777541 4.092757 5.156814 2.863934 4.215153 6.545103 1.107419 2.154998 4.519449 2.376921 4.750035 7.036888 7.263146 6.679932 1.801192 0.000000 9.624767 3.634172 2.600873 1.018660 7.095187 5.035331 5.682793 7.801166 6.029222 7.366844 8.018919 3.400873 2.071069 5.267412 5.969606 8.200961 8.720338 8.724134 7.583214 4.047071 4.049661 0.000000 7.950996 2.143233 3.236048 1.020588 5.348709 3.457937 3.935835 6.145145 4.636710 5.873829 6.241369 2.579553 2.074584 3.491152 4.831292 6.802798 6.954835 6.957811 5.824294 3.345057 3.347453 1.777563 0.000000 C9H10ClNO2 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 0 189.55479999999994 AuxInfo=1/0/N:11,9,10,7,12,5,6,8,13,1,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s2;s5s6;s1s5;s6;s8s9;s5;s2;s3s4s12;s7;s9;s10;s11;s11;s11;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1277949 0.2577695 0.2305917 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= 5253 NPrTT= 26408 LenC2= 4691 LenP2D= 15722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1013.18104241939 -1013.09933125867 0.081711160720 -1013.32901139214 -0.229680133476 -1013.22657433660 0.102437055546 -1013.42024898946 -0.193674652863 -1013.44054232686 -0.020293337396 -1013.44132422410 -0.000781897244 -1013.44156948377 -0.000245259665 -1013.44159387578 -0.000024392014 -1013.44159678186 -0.000002906084 -1013.44160171032 -0.000004928461 -1013.44160169731 0.000000013010 -1013.44160176443 -0.000000067119 -1013.44160191839 -0.000000153955 -1013.44160194399 -0.000000025600 -1013.44160194454 -0.000000000556 -1013.44160194457 -0.000000000022 -1013.44160194457 -0.000000000002 -1013.44160194 18 1.009495008935e+03 -4.020027681809e+03 1.179336265622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 3.01D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 9.36D+01 2.04D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 3.65D-01 8.66D-02. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 2.48D-04 1.83D-03. 51 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 4.39D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 3.68D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 9.85D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.388 4.285 122.509 0.020 -0.012 56.676 304.596 11.119 247.782 0.037 -0.052 84.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.300S 2018-01-19T21:31:47.000+01:00 -100.70572 -18.81619 -18.74156 -14.02905 -10.01703 -9.98477 -9.97731 -9.96764 -9.94167 -9.93023 -9.92656 -9.92192 -9.90386 -9.18473 -7.01037 -6.99683 -6.99649 -0.99278 -0.95252 -0.83838 -0.81711 -0.76709 -0.72021 -0.70530 -0.65467 -0.63761 -0.57040 -0.55339 -0.53934 -0.50826 -0.49023 -0.45618 -0.44920 -0.44036 -0.41780 -0.40965 -0.39055 -0.38715 -0.36416 -0.36193 -0.35374 -0.34175 -0.33838 -0.33761 -0.31492 -0.31028 -0.27169 -0.27136 -0.24022 -0.23710 -0.21363 -0.20664 -0.05636 -0.04401 -0.02857 -0.01870 0.02836 0.07005 0.08296 0.08692 0.09018 0.09947 0.10421 0.12635 0.13644 0.14371 0.15500 0.16716 0.16930 0.17662 0.19056 0.20481 0.22488 0.23420 0.23691 0.23706 0.25128 0.25530 0.28081 0.28739 0.29640 0.30539 0.31392 0.33562 0.34297 0.34962 0.34978 0.36168 0.37439 0.37560 0.38283 0.38769 0.40473 0.41690 0.42628 0.45859 0.46158 0.46571 0.48270 0.48801 0.50022 0.50526 0.52593 0.53702 0.59115 0.60374 0.60948 0.63099 0.68679 0.68930 0.70033 0.72858 0.76033 0.79578 0.81778 0.82991 0.83490 0.85383 0.86192 0.87958 0.90277 0.91851 0.95675 0.97313 0.98422 1.01261 1.06044 1.06219 1.06428 1.07792 1.11379 1.13359 1.13675 1.20237 1.23187 1.28016 1.30508 1.36676 1.43439 1.65970 1.78219 5.87586 5.91032 5.92633 8.82331 22.25817 22.41328 22.50658 22.55288 22.55876 22.61492 22.63810 22.68211 22.76738 31.43402 41.53403 41.54936 217.72722 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 Cl O O N C C C C C C C C C H H H H H H H H H H -0.058298 -0.320476 -0.258703 -0.600937 0.570966 0.421250 -0.573298 -0.308538 -0.362189 -0.203009 -0.794958 -0.349849 0.158244 0.253099 0.257256 0.255060 0.247823 0.247784 0.223525 0.248617 0.248570 0.337948 0.360112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N C C C C C C C C C -0.058298 -0.320476 -0.258703 0.097123 0.570966 0.421250 -0.320198 -0.308538 -0.104933 0.052050 -0.075825 0.147338 0.158244 0.00000 3.99648045e-01 1.05789412e+00 -3.01502527e-03 1.82388196e+02 4.28495809e+00 1.22508942e+02 1.95830093e-02 -1.15967566e-02 5.66760815e+01 -9.9568 -8.9562 -4.8030 -0.0011 0.0018 0.0021 33.3064 39.4741 85.9451 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 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 33.2485 39.2631 85.9435 118.9871 121.6909 135.3415 205.5419 215.3298 235.2852 268.5096 320.5455 359.4238 442.6804 446.4974 500.5424 518.6120 529.8305 545.3609 567.3082 632.8669 642.1208 659.6881 701.6708 731.7893 800.5461 877.3009 879.0267 908.7828 928.6111 980.5705 1002.2667 1021.3864 1026.8469 1047.6986 1072.9615 1143.8337 1167.7826 1201.2982 1237.2001 1273.2368 1334.3863 1364.4950 1381.2300 1402.2636 1409.6293 1453.3077 1459.2719 1461.8185 1480.8927 1570.6083 1580.4285 1617.2497 1653.6000 2981.8131 2988.4891 3046.4306 3068.8940 3099.4034 3153.0323 3158.3983 3177.6947 3510.9329 3672.2825 6.7913 5.5095 6.7009 6.9103 1.1024 2.3203 6.1270 3.1560 5.6854 4.7595 6.7399 5.7481 2.8950 6.2663 3.2253 1.6092 3.9920 5.3173 3.3968 1.2912 7.2762 1.3814 3.1931 6.7622 1.3812 1.4637 3.5615 4.6419 1.3449 2.4335 1.8365 2.1536 4.8559 1.5268 1.8591 1.5113 1.7574 1.0728 2.4329 1.6977 1.3756 4.2503 5.7292 1.3179 2.4150 1.1618 2.1852 1.0441 1.2951 1.4314 4.9957 6.7385 5.7351 1.0555 1.0369 1.1063 1.0973 1.0999 1.0918 1.0883 1.0969 1.0445 1.1047 0.0044 0.0050 0.0292 0.0576 0.0096 0.0250 0.1525 0.0862 0.1854 0.2022 0.4080 0.4375 0.3343 0.7360 0.4761 0.2550 0.6603 0.9318 0.6441 0.3047 1.7676 0.3542 0.9263 2.1336 0.5215 0.6637 1.6214 2.2587 0.6833 1.3786 1.0870 1.3237 3.0167 0.9874 1.2610 1.1650 1.4120 0.9121 2.1941 1.6215 1.4432 4.6624 6.4399 1.5269 2.8273 1.4458 2.7416 1.3145 1.6734 2.0803 7.3518 10.3840 9.2396 5.5293 5.4560 6.0496 6.0886 6.2252 6.3953 6.3964 6.5262 7.5858 8.7774 0.2326 6.1166 3.1247 0.0455 3.1833 9.3672 6.6269 0.5303 2.8292 8.4262 3.3715 1.1252 6.1225 15.1478 5.2112 42.5657 9.3534 1.6238 2.4549 262.9872 35.5861 8.6922 2.1553 5.5083 46.8014 30.0615 1.8790 3.2939 0.0020 39.2950 0.2864 119.2650 18.6939 11.1981 12.6607 69.2025 107.3250 1.6559 75.0866 69.4364 4.0403 78.5708 17.3158 15.2166 54.8411 35.9479 32.3883 14.5937 109.0557 182.8155 3.4561 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