Gaussian 09 GINC-KIMIK2020 CBGUSER 000029140 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.54409999999996 0 1 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10245.inp" -scrdir="/scratch/" chk=000029140.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 000029140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 6 18 9 9 19 20 6 7 8 9 13 10 14 11 15 12 16 12 17 1.721 1.4264 0.9726 1.2285 1.3783 1.0149 1.0146 1.4915 1.3949 1.3949 1.5273 1.0968 1.3948 1.0866 1.3949 1.0867 1.3948 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 19 6 6 7 2 2 2 5 5 9 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 1 1 10 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 20 7 8 8 5 9 13 9 13 13 10 14 14 11 15 15 4 6 6 12 16 16 12 17 17 10 11 11 107.417 122.5165 120.8665 116.6158 120.0101 119.9875 120.0023 109.628 108.502 106.2917 112.34 109.8934 109.9939 119.9931 121.5581 118.444 119.9963 120.7429 119.2608 123.6853 123.363 112.9512 120.0093 119.2068 120.7836 120.0014 119.1928 120.8058 120.006 119.9963 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 13 13 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 17 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 9 13 3 6 3 6 2 9 13 2 9 13 10 14 10 14 11 15 11 15 3 4 3 4 3 4 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 171.9588 -65.0242 53.2336 -179.7004 0.5241 -0.1129 -179.8883 30.66 -90.0579 147.1338 -149.2732 90.0089 -32.7994 -179.9306 0.8777 0.0026 -179.1891 179.9418 -0.0716 0.0086 179.9952 -34.9137 144.8626 86.4508 -93.7729 -150.7974 28.9789 -0.0095 -179.8345 179.2072 -0.6178 -0.0129 -179.9908 -179.9997 0.0225 179.9508 0.0052 -0.227 179.8274 -179.9396 0.006 0.0379 179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3940 LenP2D= 13701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.16D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00532 0.01390 0.01657 0.01938 0.02082 0.02153 0.02157 0.02158 0.02159 0.02162 0.02165 0.02173 0.02277 0.03706 0.06378 0.07298 0.08506 0.13927 0.15832 0.15938 0.16001 0.16011 0.16111 0.17233 0.18474 0.19899 0.22038 0.22455 0.23406 0.24599 0.25009 0.25347 0.26436 0.26978 0.33394 0.34194 0.34431 0.35154 0.35183 0.35237 0.35603 0.42287 0.42524 0.44088 0.45201 0.45262 0.46286 0.46536 0.47024 0.48769 0.50545 0.53390 0.93386 RFO step: Lambda=-1.30867573D-07. 1 2 3 0.00370933 0.00000501 0.00000000 0.00000311 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.44730 2.73896 1.89597 2.39968 2.58866 1.92716 1.92734 2.87769 2.67703 2.67730 2.95998 2.10350 2.66594 2.06765 2.67318 2.07433 2.66440 2.06705 2.65959 2.06686 1.85056 2.11432 2.07747 2.08453 2.09804 2.10422 2.08076 1.93838 1.87559 1.92088 1.97321 1.90321 1.85037 2.10558 2.07678 2.10042 2.10966 2.09666 2.07637 2.16188 2.07501 2.04583 2.07466 2.10881 2.09970 2.06844 2.11082 2.10380 2.07822 2.07792 2.12695 -2.41319 -0.24669 1.76067 -3.00638 0.16850 0.00883 -3.09948 0.65342 -1.45651 2.77312 -2.50791 1.66533 -0.38821 3.10156 -0.07066 -0.02055 3.09041 -3.09816 0.07748 0.02388 -3.08367 0.25185 -2.92131 2.39704 -0.77611 -1.80189 1.30813 0.00066 3.13644 -3.10989 0.02590 -0.00713 -3.13177 3.10081 -0.02384 -3.13980 0.01674 0.00757 -3.11908 -3.14015 -0.01350 -0.01544 3.11122 -0.00003 0.00000 0.00001 0.00009 -0.00001 0.00000 0.00001 0.00007 -0.00003 0.00006 0.00010 0.00000 0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00016 0.00026 0.00003 -0.00017 0.00001 -0.00003 0.00004 -0.00012 0.00009 0.00021 -0.00001 0.00006 -0.00003 -0.00005 0.00005 0.00000 0.00002 0.00000 0.00003 0.00020 0.00009 0.00025 -0.00026 0.00011 -0.00005 -0.00005 0.00009 -0.00005 -0.00004 -0.00005 -0.00011 0.00017 0.00000 0.00019 -0.00019 0.00003 0.00006 -0.00010 0.00008 -0.00016 0.00009 0.00008 -0.00014 0.00005 0.00005 -0.00019 0.00014 0.00003 0.00008 -0.00011 -0.00028 -0.00032 -0.00017 -0.00037 -0.00046 0.00033 0.00023 -0.00330 -0.00326 -0.00336 -0.00297 -0.00293 -0.00303 0.00030 0.00034 -0.00002 0.00002 -0.00027 -0.00001 0.00005 0.00032 0.00009 0.00019 0.00013 0.00023 0.00008 0.00017 0.00003 -0.00009 -0.00002 -0.00014 -0.00009 0.00003 -0.00035 -0.00023 -0.00021 -0.00007 -0.00009 0.00005 0.00024 0.00010 0.00012 -0.00002 -0.00004 -0.00019 -0.00013 0.00005 0.00003 0.00001 0.00003 0.00013 -0.00005 0.00009 0.00024 0.00000 0.00012 -0.00002 0.00001 0.00002 -0.00005 0.00000 0.00009 0.00000 -0.00049 0.00004 -0.00012 -0.00001 0.00015 -0.00011 -0.00005 -0.00022 -0.00007 -0.00009 0.00009 0.00013 0.00017 0.00001 -0.00020 0.00019 0.00002 0.00005 -0.00007 -0.00009 0.00007 0.00003 0.00005 -0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00007 0.00001 -0.00007 0.00024 0.00016 0.00028 0.00053 0.00032 -0.00030 -0.00051 -0.00242 -0.00224 -0.00259 -0.00263 -0.00244 -0.00280 -0.00042 -0.00012 -0.00022 0.00008 0.00042 0.00054 0.00022 0.00034 0.00047 0.00066 0.00020 0.00040 0.00052 0.00072 0.00004 0.00021 -0.00025 -0.00008 -0.00006 -0.00019 -0.00018 -0.00031 0.00016 0.00013 -0.00001 -0.00004 -0.00015 -0.00012 -0.00002 0.00001 -0.00011 -0.00003 0.00013 0.00008 -0.00014 0.00002 0.00000 0.00017 -0.00017 0.00018 0.00045 -0.00001 0.00019 -0.00005 -0.00005 0.00008 -0.00005 0.00003 0.00009 0.00003 -0.00029 0.00013 0.00012 -0.00027 0.00026 -0.00017 -0.00009 -0.00013 -0.00012 -0.00013 0.00004 0.00002 0.00034 0.00001 0.00000 0.00000 0.00005 0.00011 -0.00017 -0.00002 -0.00010 0.00012 0.00013 -0.00017 0.00004 0.00008 -0.00018 0.00010 0.00010 0.00009 -0.00018 -0.00004 -0.00016 0.00011 0.00016 -0.00015 0.00003 -0.00028 -0.00572 -0.00550 -0.00596 -0.00559 -0.00537 -0.00583 -0.00011 0.00022 -0.00024 0.00010 0.00015 0.00053 0.00028 0.00066 0.00056 0.00085 0.00033 0.00062 0.00060 0.00089 0.00007 0.00012 -0.00027 -0.00022 -0.00015 -0.00016 -0.00052 -0.00054 -0.00005 0.00006 -0.00010 0.00001 0.00009 -0.00002 0.00010 -0.00001 3.44719 2.73892 1.89610 2.39976 2.58852 1.92717 1.92734 2.87785 2.67686 2.67748 2.96043 2.10349 2.66613 2.06760 2.67313 2.07441 2.66435 2.06707 2.65968 2.06689 1.85026 2.11445 2.07759 2.08426 2.09830 2.10405 2.08066 1.93824 1.87547 1.92075 1.97324 1.90324 1.85071 2.10559 2.07677 2.10043 2.10971 2.09677 2.07620 2.16186 2.07492 2.04595 2.07480 2.10864 2.09973 2.06852 2.11064 2.10390 2.07832 2.07800 2.12677 -2.41324 -0.24685 1.76077 -3.00622 0.16835 0.00886 -3.09976 0.64770 -1.46201 2.76717 -2.51351 1.65996 -0.39404 3.10145 -0.07044 -0.02079 3.09051 -3.09801 0.07801 0.02416 -3.08301 0.25241 -2.92046 2.39738 -0.77549 -1.80130 1.30903 0.00073 3.13657 -3.11016 0.02568 -0.00728 -3.13194 3.10029 -0.02437 -3.13984 0.01679 0.00747 -3.11907 -3.14007 -0.01352 -0.01534 3.11121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000025 0.009685 0.003709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.725974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 6 18 9 9 19 20 6 7 8 9 13 10 14 11 15 12 16 12 17 1.8242 1.4494 1.0033 1.2699 1.3699 1.0198 1.0199 1.5228 1.4166 1.4168 1.5664 1.1131 1.4108 1.0942 1.4146 1.0977 1.4099 1.0938 1.4074 1.0937 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 6 9 9 19 6 6 7 2 2 2 5 5 9 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 1 1 10 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 20 20 7 8 8 5 9 13 9 13 13 10 14 14 11 15 15 4 6 6 12 16 16 12 17 17 10 11 11 106.0292 121.1414 119.0303 119.4348 120.2089 120.5631 119.2185 111.0608 107.4632 110.0582 113.0564 109.0462 106.0186 120.6408 118.9904 120.3453 120.8749 120.1296 118.9674 123.8665 118.8894 117.2173 118.8694 120.826 120.3037 118.5126 120.9413 120.5389 119.0731 119.0559 121.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 18 18 18 19 19 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 13 13 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 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 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 9 13 3 6 3 6 2 9 13 2 9 13 10 14 10 14 11 15 11 15 3 4 3 4 3 4 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 -138.2659 -14.1344 100.8788 -172.2528 9.6542 0.5058 -177.5872 37.4383 -83.4521 158.8883 -143.6929 95.4166 -22.243 177.7064 -4.0487 -1.1775 177.0674 -177.5116 4.4391 1.3683 -176.681 14.4298 -167.3787 137.3405 -44.468 -103.2409 74.9506 0.0376 179.7049 -178.1836 1.4838 -0.4083 -179.4374 177.6633 -1.3658 -179.8971 0.9591 0.4337 -178.7101 -179.9176 -0.7736 -0.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.618717 0.000000 7.162753 2.767375 0.000000 7.229735 3.547645 2.299424 0.000000 4.510726 2.385045 3.233097 3.266545 0.000000 6.002235 1.426379 2.430180 2.423663 1.491510 0.000000 4.000098 2.755345 3.618992 4.354762 1.394878 2.500280 0.000000 4.000059 3.629401 4.247276 3.583066 1.394891 2.500007 2.416039 0.000000 6.733862 2.397891 1.228543 1.378302 2.507791 1.527309 3.336057 3.335334 0.000000 2.703369 4.120558 4.829851 5.424460 2.415866 3.781917 1.394820 2.789637 4.561182 0.000000 2.703297 4.749754 5.316864 4.826958 2.415967 3.781820 2.789741 1.394879 4.560656 2.415838 0.000000 1.721033 4.946043 5.559981 5.620776 2.789694 4.281204 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 H 1S|2S|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 0.74381 1.22405 0.97427 1.01001 1.08714 0.92245 1.78403 1.80343 1.80161 0.22821 0.22696 0.22753 0.69226 0.93565 0.90779 0.54119 0.95226 0.94186 1.13230 0.85946 0.94404 0.91701 1.08593 1.05732 1.31739 0.28790 0.33400 0.49975 1.13248 0.85921 0.97594 0.82937 1.10008 1.20730 1.09034 0.37024 0.35833 0.27020 1.15913 0.83129 0.82786 0.71542 1.11764 0.98086 1.04773 0.44520 0.18260 0.29893 1.17431 0.81393 0.75941 0.34322 0.88769 0.91956 0.81810 -0.17174 -0.17301 0.11875 1.17429 0.81397 0.74032 0.64141 0.92346 0.77211 0.91979 0.13122 0.07847 0.14467 1.17435 0.81400 0.75556 0.53827 0.92117 0.93223 0.77788 0.05168 0.19243 0.18692 1.17434 0.81404 0.75167 0.52875 0.91873 0.91402 0.80566 0.11098 0.15704 0.24497 1.17453 0.81407 0.79287 0.22712 0.79244 0.84177 0.86497 0.14605 0.07997 0.09946 1.17435 0.81404 0.75320 0.50526 0.92324 0.90754 0.80274 0.01164 0.07699 0.22171 1.17434 0.81406 0.75277 0.49604 0.92118 0.91356 0.80136 0.04010 0.10766 0.17995 1.17436 0.81399 0.75402 0.61104 0.79878 0.95223 0.85236 -0.05271 0.06256 0.20598 0.52337 0.25853 0.51276 0.20168 0.52128 0.25547 0.51571 0.22911 0.51628 0.23191 0.49719 0.15009 0.49618 0.19371 0.49066 0.17403 2.3007 4.0186 -2.7305 5.3757 -76.3411 -67.7922 -78.9324 9.9853 -8.4298 -1.7606 -1.9858 6.5630 -4.5771 9.9853 -8.4298 -1.7606 128.3256 10.8223 -12.5876 37.2145 19.3179 -28.4411 29.9219 2.6634 -0.5760 16.1067 -2991.2580 -452.2719 -297.7302 56.2688 -5.9348 51.6339 -12.8648 32.0858 10.7973 -495.2127 -542.3461 -125.0164 43.1504 20.6164 13.0499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.833392 0.000000 7.947861 2.647165 0.000000 6.647331 3.686214 2.329759 0.000000 4.637759 2.450713 3.632927 2.964974 0.000000 6.159858 1.449393 2.447016 2.508529 1.522806 0.000000 4.107728 2.880386 4.166776 3.803958 1.416625 2.548846 0.000000 4.106695 3.690143 4.683128 3.398178 1.416767 2.553477 2.444070 0.000000 6.890789 2.432445 1.269853 1.369861 2.576959 1.566355 3.360132 3.472437 0.000000 2.795606 4.259409 5.480569 4.767945 2.456454 3.849402 1.410757 2.827409 4.604211 0.000000 2.793273 4.853383 5.889055 4.450947 2.462758 3.857901 2.834433 1.414583 4.691083 2.462491 0.000000 1.824233 5.055687 6.196110 5.013887 2.813531 4.335754 2.428762 2.425387 5.127601 1.409940 1.407393 0.000000 6.618711 2.108666 3.018446 2.863930 2.159698 1.113126 3.429745 2.648169 2.157494 4.600799 4.053242 4.824141 0.000000 4.974198 2.566615 3.875226 4.101264 2.169438 2.737917 1.094153 3.430789 3.389719 2.178779 3.928064 3.426210 3.761466 0.000000 4.963277 4.020318 4.829584 3.432240 2.184810 2.767208 3.441706 1.097687 3.606899 3.924394 2.170256 3.417477 2.416880 4.339840 0.000000 2.921553 4.924250 6.133336 5.610408 3.451261 4.730849 2.183624 3.921123 5.398549 1.093834 3.448754 2.177333 5.566059 2.524174 5.017885 0.000000 2.922960 5.810083 6.767322 5.130862 3.457087 4.740027 3.927997 2.188218 5.527845 3.450619 1.093735 2.177460 4.751671 5.021442 2.508761 4.346817 0.000000 7.604255 1.003302 1.996714 3.642966 3.188120 1.977481 3.549456 4.451234 2.278715 4.955870 5.646537 5.826774 2.616922 3.060249 4.726193 5.548753 6.608299 0.000000 5.867445 4.026758 3.237743 1.019807 2.645205 2.671350 3.565594 2.691798 2.088406 4.308167 3.615035 4.302236 2.923494 4.121442 2.719377 5.227200 4.200341 4.217103 0.000000 7.376771 4.491380 2.577581 1.019903 3.949939 3.446759 4.659735 4.362612 2.067049 5.569284 5.322908 5.833363 3.784130 4.861435 4.364332 6.332891 5.948661 4.270515 1.761389 0.000000 2.0583770 0.3646290 0.3469857 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= 139 139 139 139 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3926 LenP2D= 13669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.96D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.887501384533 -973.800371786265 0.087129598269 -974.061480582051 -0.261108795787 -974.011745199215 0.049735382836 -974.137158409812 -0.125413210598 -974.166952643546 -0.029794233733 -974.167414520050 -0.000461876504 -974.167579370564 -0.000164850514 -974.167599820222 -0.000020449658 -974.167601426680 -0.000001606459 -974.167572179046 0.000029247634 -974.167572330125 -0.000000151078 -974.167572196407 0.000000133718 -974.167572393087 -0.000000196680 -974.167572401222 -0.000000008135 -974.167572401780 -0.000000000558 -974.167572401801 -0.000000000021 -974.167572401819 -0.000000000019 -974.167572402 18 9.712650330298e+02 -3.788231720254e+03 1.096149401641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.05155047e-01 1.58104400e+00 -1.07427903e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045162030 0.002657021 0.009620559 -0.011678471 -0.023588388 -0.002267318 0.014297627 -0.025936395 0.032756438 0.003622737 0.010882100 -0.002099463 0.007709921 -0.002156029 -0.002485374 0.004018970 0.000722463 -0.011104382 -0.000779478 -0.009549218 0.006738234 -0.000629120 0.004250034 -0.000848751 -0.006624147 0.029328305 -0.017143970 -0.003697201 -0.009672518 0.004730906 -0.004617200 0.013769292 -0.003473957 0.029051853 -0.001731170 -0.006308855 -0.000740244 0.015121615 -0.004034765 0.005739360 -0.002073782 -0.002003454 0.002603472 0.005065877 -0.003653561 -0.004097708 -0.003115160 0.002185882 -0.004727597 0.003546519 -0.000474177 0.015820733 -0.007078671 -0.002655095 -0.001907567 0.000339064 -0.003718935 0.001796090 -0.000780960 0.006240038 0.045162030 0.011898151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.191807821730 -974.191889716839 -0.000081895109 -974.191888680863 0.000001035976 -974.191890299698 -0.000001618835 -974.191890420021 -0.000000120323 -974.191890464644 -0.000000044623 -974.191890467164 -0.000000002521 -974.191890467280 -0.000000000116 -974.191890467286 -0.000000000006 -974.191890467283 0.000000000003 -974.191890467 10 9.704573537333e+02 -3.765093665936e+03 1.084808069727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710362 -18.765964 -18.760650 -14.048965 -10.029765 -9.979676 -9.979008 -9.937816 -9.935056 -9.934161 -9.932074 -9.926415 -9.189372 -7.015129 -7.001430 -7.001048 -0.982047 -0.930924 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|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 0.74383 1.22402 0.97458 1.01044 1.08812 0.92813 1.78371 1.80291 1.80089 0.22881 0.22740 0.22782 0.68078 0.92433 0.89577 0.60061 0.96744 0.94217 1.13234 0.85945 0.94354 0.92378 1.12715 1.01796 1.29719 0.34873 0.31452 0.49662 1.13253 0.85919 0.97307 0.86141 1.06189 1.14894 1.16340 0.28166 0.37784 0.42040 1.15911 0.83130 0.82636 0.71831 1.03622 1.02346 1.08719 0.27232 0.26364 0.37719 1.17438 0.81401 0.75529 0.39312 0.88386 0.88729 0.82003 -0.13208 -0.13667 0.05625 1.17437 0.81402 0.73734 0.63340 0.88784 0.77303 0.91604 0.07172 0.08951 0.19873 1.17439 0.81401 0.75468 0.55946 0.90462 0.90835 0.79584 0.09134 0.18297 0.17337 1.17438 0.81407 0.74925 0.55871 0.89999 0.88903 0.82807 0.10954 0.18745 0.23987 1.17460 0.81415 0.79492 0.25036 0.84211 0.81503 0.80549 0.08947 0.10206 0.13257 1.17439 0.81408 0.75451 0.52625 0.90547 0.88480 0.82452 0.02329 0.08469 0.20860 1.17438 0.81410 0.75361 0.51758 0.90687 0.89461 0.81425 0.05943 0.13314 0.13697 1.17452 0.81400 0.75202 0.64546 0.75596 0.92266 0.85031 -0.01772 0.05261 0.15894 0.51131 0.24640 0.50981 0.21610 0.51436 0.23416 0.51091 0.23087 0.51135 0.22967 0.46602 0.16600 0.48701 0.16171 0.48603 0.17388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H -0.051765 -0.461285 -0.280346 -0.595091 0.484514 -0.295987 -0.359034 -0.450357 0.179235 -0.200604 -0.204943 -0.108757 0.242294 0.274095 0.251471 0.258220 0.258980 0.367982 0.351287 0.340091 0.00000 1.82453463e-02 1.48535500e+00 3.51760721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0464 3.7754 0.8941 3.8801 -91.7506 -69.4407 -77.2514 7.8598 2.0691 -4.0526 -12.2697 10.0402 2.2295 7.8598 2.0691 -4.0526 46.5406 -8.7137 14.3092 25.4683 8.2755 -2.4727 25.3421 5.8584 14.4372 12.8045 -3367.4553 -456.3239 -347.0771 149.9977 128.0861 106.0093 -29.0291 150.9025 -28.7466 -535.4648 -554.1315 -130.4136 11.4939 72.7480 62.6518 0 -974.1918905 4.568E-9 4.122E-5 -9.1222443,7.4646533,1.6575909,5.8435804,1.5383009,-3.0130051 C01 [X(C8H8Cl1N1O2)] 0.0182453 1.485355 0.3517607 @ 0.000030690 -0.000004680 -0.000012930 -0.000031328 -0.000008342 -0.000007833 0.000078618 -0.000030164 0.000035938 -0.000012991 -0.000018909 -0.000041412 -0.000021659 -0.000127722 0.000083527 0.000064819 0.000050796 -0.000115477 0.000022382 -0.000012442 -0.000054170 -0.000037548 0.000042996 0.000051463 0.000000186 0.000070692 0.000049857 -0.000026318 0.000044714 -0.000017802 0.000064348 0.000014767 -0.000034646 -0.000093726 -0.000040083 0.000058282 -0.000027092 -0.000019854 -0.000022150 0.000007372 0.000008509 -0.000006492 -0.000010767 0.000021773 -0.000033178 -0.000000085 -0.000016770 0.000006805 -0.000001336 0.000016990 -0.000001208 -0.000001636 -0.000000719 0.000029143 0.000001050 0.000016316 0.000012520 -0.000004980 -0.000007867 0.000019763 177.54409999999996 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029140 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11001.inp" -scrdir="/scratch/" chk=000029140-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 000029140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000120 0.000049 0.037070 0.017041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.722719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.6363733859 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.833392 0.000000 7.947861 2.647165 0.000000 6.647331 3.686213 2.329759 0.000000 4.637759 2.450713 3.632927 2.964975 0.000000 6.159858 1.449393 2.447017 2.508529 1.522806 0.000000 4.107728 2.880385 4.166775 3.803958 1.416625 2.548846 0.000000 4.106694 3.690143 4.683128 3.398178 1.416767 2.553477 2.444070 0.000000 6.890789 2.432444 1.269853 1.369861 2.576958 1.566354 3.360132 3.472437 0.000000 2.795606 4.259409 5.480568 4.767946 2.456454 3.849402 1.410758 2.827410 4.604211 0.000000 2.793272 4.853384 5.889055 4.450948 2.462758 3.857901 2.834433 1.414584 4.691083 2.462491 0.000000 1.824232 5.055687 6.196110 5.013887 2.813531 4.335754 2.428762 2.425387 5.127600 1.409941 1.407393 0.000000 6.618711 2.108666 3.018446 2.863930 2.159698 1.113126 3.429745 2.648169 2.157494 4.600799 4.053243 4.824141 0.000000 4.974198 2.566615 3.875225 4.101264 2.169437 2.737917 1.094153 3.430788 3.389718 2.178779 3.928064 3.426210 3.761466 0.000000 4.963277 4.020319 4.829584 3.432240 2.184811 2.767208 3.441706 1.097687 3.606899 3.924395 2.170257 3.417477 2.416881 4.339840 0.000000 2.921554 4.924251 6.133336 5.610409 3.451261 4.730850 2.183625 3.921124 5.398549 1.093834 3.448754 2.177334 5.566060 2.524175 5.017886 0.000000 2.922959 5.810083 6.767322 5.130862 3.457087 4.740027 3.927997 2.188217 5.527845 3.450619 1.093735 2.177460 4.751671 5.021442 2.508761 4.346817 0.000000 7.604255 1.003302 1.996715 3.642965 3.188120 1.977481 3.549456 4.451234 2.278714 4.955870 5.646538 5.826774 2.616922 3.060249 4.726193 5.548753 6.608299 0.000000 5.867444 4.026758 3.237742 1.019807 2.645205 2.671349 3.565594 2.691798 2.088406 4.308167 3.615035 4.302236 2.923494 4.121442 2.719377 5.227200 4.200341 4.217102 0.000000 7.376770 4.491379 2.577579 1.019902 3.949938 3.446759 4.659734 4.362612 2.067049 5.569284 5.322909 5.833362 3.784129 4.861435 4.364332 6.332891 5.948661 4.270515 1.761388 0.000000 C8H8ClNO2 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 0 177.54409999999996 AuxInfo=1/0/N:7,8,10,11,5,12,6,9,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:20ClOO1NC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s5;s5;s5;s3s4s6;s7;s8;s1s10s11;s6;s7;s8;s10;s11;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.0583771 0.3646290 0.3469857 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= 4278 NPrTT= 21596 LenC2= 3926 LenP2D= 13669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.96D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.946000947200 -973.869631716463 0.076369230737 -974.094396640254 -0.224764923791 -974.055151589183 0.039245051071 -974.166258464958 -0.111106875775 -974.191137409423 -0.024878944464 -974.191607871102 -0.000470461679 -974.191762957742 -0.000155086640 -974.191786229173 -0.000023271431 -974.191787198300 -0.000000969128 -974.191861640318 -0.000074442018 -974.191861781464 -0.000000141146 -974.191861731055 0.000000050409 -974.191861810056 -0.000000079001 -974.191861812934 -0.000000002878 -974.191861813023 -0.000000000089 -974.191861813008 0.000000000016 -974.191861813027 -0.000000000019 -974.191861813 18 9.704573863004e+02 -3.765093735206e+03 1.084808113707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 2.86D+02 8.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 7.30D+01 1.70D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 4.47D-01 1.46D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 5.89D-04 3.70D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 9.13D-08 3.55D-05. 5 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 5.51D-12 2.15D-07. 1 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 1.57D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.777 8.623 89.833 -2.894 14.148 72.426 278.308 34.344 175.743 -7.259 46.907 131.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.200S Wed May 3 10:43:22 2017 -100.71037 -18.76596 -18.76064 -14.04896 -10.02976 -9.97967 -9.97901 -9.93782 -9.93505 -9.93416 -9.93208 -9.92642 -9.18938 -7.01513 -7.00143 -7.00105 -0.98204 -0.93092 -0.85818 -0.82081 -0.77544 -0.70826 -0.70257 -0.64302 -0.57800 -0.56793 -0.54162 -0.52371 -0.48181 -0.46299 -0.45676 -0.43115 -0.41462 -0.40567 -0.39901 -0.37518 -0.36252 -0.36188 -0.33685 -0.32981 -0.30257 -0.29077 -0.27611 -0.25924 -0.25225 -0.24760 -0.23408 -0.21639 -0.06698 -0.06224 -0.04550 -0.02215 0.04051 0.05381 0.08121 0.08383 0.09469 0.11027 0.13358 0.13819 0.14612 0.15858 0.16576 0.17017 0.19220 0.19873 0.22454 0.24762 0.25863 0.27221 0.27818 0.29048 0.31353 0.32221 0.32858 0.33316 0.34774 0.35180 0.36955 0.37126 0.38160 0.39505 0.40192 0.40971 0.41731 0.43638 0.45007 0.45912 0.46701 0.48962 0.49510 0.50356 0.52456 0.55341 0.59940 0.60686 0.61478 0.62625 0.66159 0.67610 0.69941 0.71584 0.73504 0.76682 0.78790 0.79451 0.81291 0.82845 0.86469 0.88300 0.91284 0.93712 0.95157 0.96903 1.00368 1.01313 1.02946 1.05245 1.06604 1.12250 1.16209 1.18566 1.26649 1.29776 1.37313 1.44454 1.62148 1.75018 5.86775 5.89857 5.90278 8.79295 22.25502 22.41569 22.49917 22.55032 22.58709 22.62671 22.68135 22.75590 31.43068 41.50130 41.54685 217.69377 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 Cl O O N C C C C C C C C H H H H H H H H -0.051762 -0.461357 -0.280419 -0.595133 0.484239 -0.295757 -0.359018 -0.450287 0.179353 -0.200664 -0.204870 -0.108697 0.242260 0.274118 0.251471 0.258235 0.258953 0.367960 0.351292 0.340084 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 C C C C C C C C -0.051762 -0.093396 -0.280419 0.096243 0.484239 -0.053497 -0.084900 -0.198816 0.179353 0.057570 0.054082 -0.108697 0.00000 1.36504812e-01 1.51718021e+00 -9.94162888e-02 1.55776724e+02 8.62342689e+00 8.98330607e+01 -2.89350266e+00 1.41483548e+01 7.24255712e+01 -15.6279 -6.4577 -1.5970 -0.0024 -0.0020 0.0009 40.4050 53.8240 58.5066 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 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