Gaussian 09 GINC-KIMIK2065 CBGUSER 000233791 EM64L-G09RevD.01 19-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 153.52929999999998 0 1 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12453.inp" -scrdir="/scratch/" chk=000233791.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 000233791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 10 6 7 12 7 9 9 10 9 13 14 15 16 8 10 11 1.7246 1.42 1.405 1.0345 1.3761 1.384 1.3984 1.3501 1.3734 1.0084 1.0075 1.0279 1.0296 1.4187 1.3978 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 9 9 9 13 2 2 15 2 2 3 7 7 10 3 3 4 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 12 12 9 10 13 14 14 15 16 16 3 8 8 10 11 11 4 5 5 4 8 8 121.6336 110.6195 117.0257 116.4212 115.4419 120.2576 120.4256 119.1492 112.5386 108.4546 106.7533 114.75 122.9448 122.1763 116.3087 122.6959 120.9641 124.9531 117.9062 117.1291 116.5195 118.817 124.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 6 6 12 12 9 9 7 7 10 10 9 9 13 13 14 14 2 2 3 3 7 7 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 9 9 9 9 8 8 8 8 10 10 10 10 15 16 15 16 3 8 3 8 2 8 4 5 3 5 1 8 3 4 3 4 10 11 10 11 1 4 1 4 31.6735 -86.1986 -111.6475 130.4804 -157.4465 26.6033 -16.3196 167.7302 -173.6928 2.292 -1.8226 179.4581 0.5461 179.2744 -179.7048 0.3252 -178.7231 2.4564 -3.4682 177.7113 174.1212 -3.8587 -1.5331 -179.513 -179.8204 0.1489 -1.803 178.1663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2736 LenP2D= 9633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.01077 0.01627 0.01824 0.01920 0.01970 0.01995 0.02047 0.02114 0.02187 0.02655 0.02975 0.04991 0.14523 0.15940 0.16005 0.16096 0.16163 0.16507 0.18580 0.22066 0.24083 0.25007 0.25021 0.25119 0.25336 0.26750 0.36052 0.41028 0.42195 0.42895 0.43219 0.43936 0.45148 0.45539 0.45915 0.46317 0.47386 0.48984 0.49667 0.53080 0.55111 RFO step: Lambda=-1.20920402D-06. 1 2 3 0.00192772 0.00000457 0.00000000 0.00011281 0.00011278 0.00011278 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.46107 2.64447 2.61952 1.93117 2.58879 2.57999 2.61403 2.52987 2.59371 1.92048 1.92002 1.93552 1.93573 2.70219 2.65345 2.05722 2.18260 2.05390 2.04667 2.03223 2.00518 2.07661 2.08361 2.12296 2.00684 2.00704 2.01360 2.01016 2.13614 2.13687 1.99863 2.14513 2.13943 2.19782 2.05579 2.02957 2.03276 2.05479 2.19564 1.20470 -1.19736 -1.94143 1.93970 -3.13927 -0.00288 0.00685 -3.13995 3.13835 0.00196 -0.00099 -3.14034 0.00011 3.13949 -3.14014 -0.00019 3.13972 0.00016 0.00048 -3.13909 -3.13801 0.00283 -0.00200 3.13884 3.14101 0.00108 0.00017 -3.13976 -0.00008 -0.00006 -0.00023 -0.00012 0.00001 0.00004 -0.00020 0.00016 0.00018 0.00002 0.00000 0.00007 -0.00002 0.00010 0.00000 0.00002 0.00003 -0.00007 0.00004 0.00004 0.00005 -0.00005 -0.00004 0.00010 -0.00015 -0.00008 0.00010 0.00007 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00008 0.00003 -0.00007 0.00004 -0.00011 0.00005 -0.00012 0.00004 0.00010 -0.00007 0.00003 -0.00006 -0.00001 0.00008 -0.00005 0.00002 0.00005 -0.00003 0.00002 -0.00006 -0.00010 -0.00009 0.00008 0.00009 0.00002 -0.00005 0.00000 -0.00007 -0.00029 0.00124 0.00029 0.00008 0.00007 0.00002 -0.00001 0.00015 0.00006 0.00003 0.00007 0.00029 0.00012 -0.00013 0.00010 0.00010 -0.00046 -0.00032 -0.00078 0.00001 0.00005 0.00006 0.00007 -0.00012 -0.00031 -0.00020 -0.00067 0.00018 -0.00021 0.00002 0.00005 0.00004 -0.00010 -0.00002 0.00001 0.00006 0.00000 0.00010 -0.00010 -0.00636 -0.00501 -0.00028 0.00107 0.00169 0.00575 -0.00438 -0.00032 0.00261 -0.00145 0.00062 -0.00109 0.00002 0.00171 -0.00111 0.00017 0.00073 -0.00082 0.00005 -0.00150 -0.00277 -0.00221 0.00158 0.00214 0.00037 -0.00092 -0.00019 -0.00147 -0.00082 -0.00071 -0.00060 -0.00034 -0.00014 0.00001 -0.00051 0.00037 0.00015 0.00006 0.00000 0.00005 0.00001 0.00022 0.00009 0.00004 0.00015 -0.00059 0.00044 -0.00012 0.00010 -0.00030 -0.00027 0.00057 -0.00140 -0.00123 0.00010 -0.00005 0.00011 -0.00005 0.00018 0.00008 -0.00026 0.00028 -0.00018 -0.00010 -0.00006 0.00044 -0.00038 -0.00015 0.00285 -0.00155 0.00146 -0.00305 -0.00168 -0.00166 -0.00029 0.00069 -0.00068 0.00009 0.00008 0.00018 0.00020 -0.00055 0.00013 0.00064 0.00062 -0.00028 -0.00030 -0.00054 -0.00057 0.00093 0.00090 0.00004 -0.00065 0.00007 -0.00062 -0.00111 0.00053 -0.00031 -0.00026 -0.00007 0.00003 -0.00052 0.00052 0.00021 0.00009 0.00007 0.00035 0.00013 0.00009 0.00019 0.00014 0.00021 -0.00039 0.00018 -0.00011 0.00015 -0.00025 -0.00020 0.00045 -0.00164 -0.00137 -0.00049 0.00014 -0.00010 -0.00003 0.00023 0.00012 -0.00035 0.00025 -0.00018 -0.00006 -0.00005 0.00054 -0.00048 -0.00654 -0.00214 -0.00185 0.00255 -0.00137 0.00406 -0.00604 -0.00061 0.00330 -0.00213 0.00071 -0.00102 0.00020 0.00191 -0.00166 0.00029 0.00136 -0.00020 -0.00024 -0.00180 -0.00332 -0.00279 0.00250 0.00304 0.00041 -0.00156 -0.00012 -0.00209 3.45996 2.64500 2.61921 1.93090 2.58873 2.58002 2.61351 2.53039 2.59393 1.92057 1.92008 1.93586 1.93586 2.70228 2.65364 2.05736 2.18281 2.05352 2.04685 2.03212 2.00533 2.07637 2.08341 2.12341 2.00520 2.00567 2.01311 2.01030 2.13604 2.13684 1.99886 2.14525 2.13908 2.19807 2.05561 2.02951 2.03270 2.05533 2.19516 1.19816 -1.19950 -1.94328 1.94225 -3.14063 0.00119 0.00081 -3.14056 -3.14153 -0.00016 -0.00028 -3.14136 0.00031 3.14140 3.14139 0.00010 3.14109 -0.00005 0.00024 -3.14089 -3.14133 0.00004 0.00051 -3.14131 3.14142 -0.00048 0.00005 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000076 0.006395 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 10 6 7 12 7 9 9 10 9 13 14 15 16 8 10 11 1.8315 1.3994 1.3862 1.0219 1.3699 1.3653 1.3833 1.3388 1.3725 1.0163 1.016 1.0242 1.0243 1.4299 1.4041 1.0886 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 9 9 9 13 2 2 15 2 2 3 7 7 10 3 3 4 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 12 12 9 10 13 14 14 15 16 16 3 8 8 10 11 11 4 5 5 4 8 8 125.0538 117.68 117.2657 116.4382 114.8884 118.9812 119.3818 121.6369 114.9837 114.9948 115.3707 115.1739 122.3918 122.4337 114.5129 122.9068 122.5804 125.926 117.7882 116.2857 116.4683 117.7307 125.8009 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 12 12 6 6 12 12 9 9 7 7 10 10 9 9 13 13 14 14 2 2 3 3 7 7 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 9 9 9 9 8 8 8 8 10 10 10 15 16 15 16 3 8 3 8 2 8 4 5 3 5 1 8 3 4 3 4 10 11 10 11 1 4 1 69.0242 -68.6035 -111.2359 111.1364 -179.8667 -0.1648 0.3924 -179.9056 -180.1856 0.1126 -0.0566 -179.9283 0.0063 179.8796 180.0833 -0.0109 179.893 0.0089 0.0274 -179.8567 -179.795 0.1619 -0.1146 -180.1577 179.9669 0.0621 0.0098 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 153.52929999999998 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.171907 0.000000 4.497167 2.342397 0.000000 2.622273 4.199062 2.467569 0.000000 4.985991 4.702385 2.362458 2.365063 0.000000 5.517011 1.419994 3.639366 5.147030 5.984433 0.000000 3.988926 1.405017 1.376148 2.799137 3.598427 2.466429 0.000000 2.692973 2.480915 2.446622 2.433799 4.121545 2.973095 1.418728 0.000000 3.908538 3.600810 1.384046 1.398430 1.373427 4.795621 2.346141 2.748217 0.000000 1.724603 3.708468 2.772676 1.350106 3.570040 4.356312 2.392601 1.397814 2.323913 0.000000 2.846054 2.780645 3.433004 3.399660 5.201882 2.749948 2.199480 1.080857 3.828626 2.162589 0.000000 6.045696 1.034469 2.491777 4.738775 4.745496 2.030052 2.089273 3.378670 3.869848 4.480971 3.784472 0.000000 5.037856 5.608573 3.283657 2.547172 1.008421 6.849681 4.414223 4.705110 2.073398 3.883476 5.765516 5.721226 0.000000 5.904929 4.793465 2.556855 3.289612 1.007504 6.140103 3.920371 4.718633 2.074335 4.391169 5.788296 4.621594 1.738311 0.000000 5.120944 2.047450 3.845554 5.016428 6.080927 1.027942 2.628014 2.799076 4.844087 4.121578 2.448015 2.694821 6.882703 6.340790 0.000000 5.457778 2.000499 4.164444 5.413875 6.466964 1.029573 2.897294 3.102714 5.221057 4.485898 2.632556 2.751707 7.285123 6.689217 1.651309 0.000000 1.3152591 0.9238281 0.5456191 -14.00160 -10.01840 -9.99893 -9.99567 -9.91825 -9.19132 -7.01667 -7.00355 -7.00230 -0.93852 -0.91651 -0.85259 -0.83206 -0.78435 -0.73579 -0.70000 -0.59945 -0.58926 -0.52587 -0.50646 -0.47294 -0.46555 -0.45672 -0.43538 -0.42477 -0.40208 -0.38883 -0.33703 -0.32221 -0.27691 -0.26410 -0.25554 -0.23628 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0.00000 -0.00009 0.00007 -0.00687 -0.00032 0.00132 -0.00507 -0.00462 0.01866 0.01000 -0.01221 0.01156 0.00804 -0.02055 -0.08037 -0.12802 0.01149 0.05421 0.02869 0.04527 -0.01402 -0.02649 0.07145 0.00170 -0.00849 0.02065 -0.02496 -0.07476 0.02279 -0.08155 0.05692 0.01173 -0.01682 -1.01479 0.03446 -0.35215 -0.04987 0.06246 1.40797 -0.51584 0.27077 0.04609 0.35789 -0.37777 -0.23690 0.23346 0.25210 -0.02741 -0.16535 -0.11773 0.07866 -0.10458 0.26528 0.09434 0.02703 0.09310 -0.03341 0.02558 -0.16437 0.00934 -0.33272 0.31512 0.14004 0.34345 0.58032 0.01762 0.19719 -0.28997 0.94556 0.08942 0.04334 0.25658 -0.27223 0.31240 0.03309 -0.09132 0.11762 -0.00699 0.37880 0.40915 0.07364 -1.84103 0.20693 0.07408 0.25265 0.36571 0.56484 -0.39830 -0.00551 0.09619 0.00674 -0.05833 -0.12986 0.09065 0.16202 0.00987 -0.00687 0.00114 -0.06189 -0.01306 -0.01217 0.01633 0.01880 -0.08509 0.01185 0.03085 0.00595 -0.01389 -0.01276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97457 1.00965 1.09349 0.90880 1.80225 1.78501 1.80143 0.22683 0.22806 0.22754 0.92321 0.70489 0.90532 0.91712 0.55614 0.94497 1.15925 0.83106 0.83115 0.74964 0.90169 0.95083 1.20914 0.10537 0.14509 0.47135 1.15967 0.83046 0.87692 0.73592 0.90627 1.10631 0.93568 -0.05231 0.30198 0.32274 1.15970 0.83041 0.88064 0.72962 1.12137 0.89951 0.92257 0.26695 -0.08254 0.30476 1.15904 0.83138 0.82321 0.71795 0.98337 0.98458 1.19651 0.17783 0.17964 0.52492 1.15947 0.83094 0.85786 0.77991 1.02553 1.00650 0.99040 0.37095 0.27176 0.21993 1.17447 0.81418 0.78307 0.25211 0.84495 0.91536 0.77523 -0.10481 0.10688 0.19676 1.17420 0.81427 0.74117 0.43822 0.90529 0.90990 0.86474 0.07420 0.11581 0.28244 1.17448 0.81439 0.78444 0.25093 0.86734 0.86149 0.78075 0.14820 0.14697 0.19035 1.17439 0.81411 0.76967 0.51030 0.93321 0.82878 0.80689 0.16592 -0.07405 0.22708 0.51288 0.22806 0.48566 0.18676 0.49151 0.17258 0.49267 0.17504 0.50295 0.21104 0.50294 0.20382 -0.8823 1.3039 0.4384 1.6343 -60.7464 -60.0991 -66.8942 13.5126 1.0302 -0.0346 1.8335 2.4808 -4.3143 13.5126 1.0302 -0.0346 28.1262 70.5510 12.4581 5.9827 24.1493 -2.4932 -4.3949 11.7287 7.1284 -0.5916 -1301.7750 -990.0307 -97.7416 210.3222 98.6528 114.2533 -55.1347 46.9447 -67.6322 -312.4485 -231.8935 -202.8967 -23.4205 13.8428 23.8870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.52929999999998 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.245732 0.000000 4.581360 2.326748 0.000000 2.707843 4.173375 2.448192 0.000000 5.045687 4.670883 2.344151 2.340710 0.000000 5.581105 1.399391 3.657536 5.144246 5.986899 0.000000 4.081656 1.386188 1.369930 2.788873 3.577250 2.471450 0.000000 2.778387 2.467782 2.454109 2.441955 4.117132 2.956596 1.429937 0.000000 3.983685 3.567533 1.365273 1.383288 1.372534 4.791054 2.325110 2.744746 0.000000 1.831522 3.685611 2.749918 1.338752 3.536068 4.348799 2.383788 1.404147 2.294444 0.000000 2.928435 2.775833 3.446996 3.421219 5.205595 2.712842 2.218389 1.088635 3.833305 2.191576 0.000000 6.117783 1.021929 2.459519 4.696895 4.692422 2.081171 2.064893 3.367953 3.819178 4.448544 3.785401 0.000000 5.057843 5.575147 3.264036 2.502301 1.016274 6.843976 4.387136 4.685153 2.066000 3.829156 5.753961 5.670584 0.000000 5.971885 4.749458 2.528174 3.269012 1.016029 6.131506 3.887917 4.708968 2.069917 4.357498 5.785147 4.549413 1.774361 0.000000 5.517148 2.053797 4.109846 5.356582 6.373347 1.024231 2.881393 3.094758 5.140903 4.459296 2.671806 2.758698 7.183871 6.581405 0.000000 5.515344 2.054011 4.109894 5.355878 6.374873 1.024347 2.879102 3.091810 5.140973 4.457393 2.668002 2.758406 7.185664 6.583976 1.731305 0.000000 1.3047609 0.9045825 0.5359266 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= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2728 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 16 MxSgA2= 16. 1 Closed 1 0 1 -889.013486762630 -889.025369491160 -0.011882728530 -889.166787460068 -0.141417968908 -889.164420179667 0.002367280401 -889.192283220325 -0.027863040659 -889.192964383426 -0.000681163101 -889.193027793928 -0.000063410502 -889.193046031027 -0.000018237099 -889.193047912447 -0.000001881420 -889.193078513455 -0.000030601009 -889.193078645961 -0.000000132506 -889.193078577460 0.000000068502 -889.193078694836 -0.000000117376 -889.193078696317 -0.000000001481 -889.193078696793 -0.000000000476 -889.193078696798 -0.000000000005 -889.193078696801 -0.000000000004 -889.193078697 17 8.861539803656e+02 -3.255531239695e+03 8.997520277135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27379483. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47115324e-01 5.13005616e-01 1.72466226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.012046474 -0.040090338 -0.005463492 0.006529059 0.009133107 0.016590305 0.010190951 -0.003089823 -0.002424753 -0.000167052 0.013952441 0.001224876 -0.003773155 -0.005286596 -0.001555439 -0.004128712 -0.015145375 -0.012937532 0.001006969 0.017746672 -0.005906853 -0.007493667 0.000210525 0.001391343 -0.012726974 -0.011397583 0.001790458 -0.000947000 0.039954930 0.006036074 -0.005041788 -0.004628120 -0.000816507 0.008861695 -0.005840717 -0.006275208 0.006287871 -0.005749771 -0.000657672 -0.005828309 0.006893525 0.001323358 0.002052580 0.001150999 0.010135258 -0.006868942 0.002186125 -0.002454216 0.040090338 0.011008727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -889.202722032595 -889.202756409245 -0.000034376650 -889.202752288575 0.000004120669 -889.202758244130 -0.000005955555 -889.202758426273 -0.000000182142 -889.202758444919 -0.000000018646 -889.202758449670 -0.000000004752 -889.202758449742 -0.000000000071 -889.202758449767 -0.000000000025 -889.202758449781 -0.000000000014 -889.202758450 10 8.860205368372e+02 -3.249157640368e+03 8.967747950776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27379291. IVT= 63222 IEndB= 63222 NGot= 402653184 MDV= 376232533 LenX= 376232533 LenY= 376217692 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= 7260 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 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 -100.696991 -14.056839 -14.032199 -14.021715 -14.002538 -13.999882 -10.015652 -9.999477 -9.996193 -9.917386 -9.176034 -7.001709 -6.988442 -6.987517 -0.941190 -0.918123 -0.842295 -0.832133 -0.763850 -0.737590 -0.695618 -0.597227 -0.590448 -0.527494 -0.507967 -0.484478 -0.472408 -0.451383 -0.436830 -0.423795 -0.403852 -0.372840 -0.327977 -0.322255 -0.267244 -0.262965 -0.251124 -0.223924 -0.219358 -0.214327 -0.200549 -0.056492 -0.036185 -0.012479 0.038249 0.065903 0.080366 0.082243 0.110790 0.129030 0.130188 0.138752 0.174446 0.179381 0.213739 0.228732 0.250210 0.259060 0.275580 0.305756 0.321540 0.330794 0.340955 0.348462 0.376504 0.391317 0.398089 0.401118 0.410908 0.413146 0.457325 0.466035 0.483518 0.498650 0.521748 0.534420 0.558403 0.564351 0.566379 0.614902 0.621412 0.643119 0.663513 0.693538 0.699486 0.713187 0.723456 0.782839 0.803550 0.818963 0.857743 0.866612 0.917941 0.926885 0.930848 0.960831 0.987632 1.022949 1.085801 1.142826 1.251146 1.269807 1.357444 1.396791 1.448014 1.497370 5.881338 5.904598 5.915309 8.814787 22.308383 22.440740 22.495312 22.677570 31.385820 31.448329 31.473540 31.528190 31.548554 217.716956 137.016839 22.047208 22.050768 22.045921 22.045342 22.045807 15.958752 15.957188 15.957258 15.954357 21.398029 20.478994 20.497027 20.497886 1.873162 1.945896 1.996464 2.048130 2.592215 2.175927 1.931007 1.833216 1.872294 1.483538 1.682444 1.317144 1.682439 1.618805 1.656276 1.551220 1.172702 2.121235 1.438108 1.462715 2.038318 2.262118 2.174647 1.760078 1.819342 1.935813 1.613644 1.882838 1.850112 2.825008 1.555351 1.407103 1.549154 2.177279 1.391836 2.002946 1.334889 1.467015 1.987905 1.864871 1.192915 1.493872 1.195092 1.859570 1.985866 1.498644 1.291819 1.423510 2.121576 1.438094 2.020010 2.643625 2.559376 1.557892 2.432486 2.096757 2.366277 2.966721 2.015602 2.512012 1.863964 2.700300 2.313748 3.589126 2.064601 1.954644 2.717208 2.260004 2.111722 2.106492 3.164446 2.603254 2.888160 2.813163 2.649534 2.685912 2.792789 2.717719 3.118697 3.226558 2.758551 2.919574 2.623928 2.759767 3.590917 2.592773 3.255404 3.165583 3.575101 3.603195 3.938477 4.116568 16.519338 16.519814 16.578382 34.860179 57.405635 57.400084 57.400152 57.389985 80.086995 80.071840 80.055431 80.072682 80.071076 561.921994 8.860205368372D+02 PT470.200S 2017-12-19T05:16:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N N C C C C H H H H H H 0.022859 -0.354569 -0.123635 -0.032987 -0.578433 -0.513236 0.241799 -0.320233 -0.019353 -0.156308 0.259061 0.327581 0.335916 0.332285 0.286008 0.293245 0.00000 -13.99988 -10.01565 -9.99948 -9.99619 -9.91739 -9.17603 -7.00171 -6.98844 -6.98752 -0.94119 -0.91812 -0.84230 -0.83213 -0.76385 -0.73759 -0.69562 -0.59723 -0.59045 -0.52749 -0.50797 -0.48448 -0.47241 -0.45138 -0.43683 -0.42380 -0.40385 -0.37284 -0.32798 -0.32225 -0.26724 -0.26297 -0.25112 -0.22392 -0.21936 -0.21433 -0.20055 -0.05649 -0.03619 -0.01248 0.03825 0.06590 0.08037 0.08224 0.11079 0.12903 0.13019 0.13875 0.17445 0.17938 0.21374 0.22873 0.25021 0.25906 0.27558 0.30576 0.32154 0.33079 0.34096 0.34846 0.37650 0.39132 0.39809 0.40112 0.41091 0.41315 0.45732 0.46603 0.48352 0.49865 0.52175 0.53442 0.55840 0.56435 0.56638 0.61490 0.62141 0.64312 0.66351 0.69354 0.69949 0.71319 0.72346 0.78284 0.80355 0.81896 0.85774 0.86661 0.91794 0.92689 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0.18872 0.05898 -0.06037 -0.06974 -0.36568 -0.00078 0.39945 0.08525 0.73400 0.27529 0.60383 -0.08952 -0.03423 1.11874 0.18547 0.00487 0.23669 0.48266 0.16653 0.08730 0.03808 0.03234 0.13812 0.15733 0.31551 0.52636 -1.14475 0.29777 1.46569 0.29154 0.25254 0.16303 -0.27619 0.03792 -0.29863 0.03426 -0.07403 0.19956 0.17584 0.19168 0.01100 -0.00965 -0.00265 -0.05835 -0.00809 -0.00864 0.01768 0.01590 -0.06663 0.00499 0.02999 0.00749 -0.01640 -0.01191 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97478 1.01014 1.09171 0.91655 1.80168 1.78419 1.80147 0.22735 0.22877 0.22795 0.91038 0.68619 0.90102 0.93849 0.60822 0.96780 1.15908 0.83128 0.81768 0.70929 0.90312 0.96554 1.23751 0.10422 0.16165 0.46516 1.15962 0.83050 0.87457 0.72043 0.91434 1.10824 0.94614 -0.05936 0.29938 0.32244 1.15965 0.83045 0.87916 0.71914 1.12491 0.90440 0.93280 0.26328 -0.09723 0.30369 1.15906 0.83137 0.82261 0.72393 0.98082 0.98112 1.19555 0.18440 0.18491 0.52390 1.15921 0.83135 0.83051 0.73522 1.04473 1.05507 0.98373 0.38410 0.31681 0.20511 1.17447 0.81418 0.78448 0.23432 0.84941 0.91601 0.77175 -0.08248 0.09639 0.19115 1.17422 0.81429 0.74119 0.45430 0.90028 0.90227 0.86507 0.05142 0.12126 0.28189 1.17444 0.81438 0.78508 0.23350 0.87489 0.86576 0.78844 0.14259 0.14387 0.18950 1.17449 0.81411 0.76365 0.54925 0.91988 0.79927 0.79559 0.15595 -0.06003 0.22308 0.50786 0.22932 0.48830 0.17986 0.48737 0.17527 0.48856 0.17957 0.49646 0.19905 0.49643 0.19924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N N C C C C H H H H H H -0.044557 -0.354533 -0.116305 -0.020246 -0.587674 -0.545834 0.250330 -0.306192 -0.012456 -0.135241 0.262823 0.331834 0.337362 0.331867 0.304489 0.304334 0.00000 -7.82368903e-01 8.02013345e-01 1.70277126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9886 2.0385 0.4328 2.8805 -57.3558 -61.9925 -66.1942 13.1853 0.9036 -0.7046 4.4916 -0.1450 -4.3467 13.1853 0.9036 -0.7046 4.8649 78.6983 11.7772 1.0577 25.6449 2.0864 -10.5104 13.5467 7.6535 0.1374 -1243.8087 -1035.2366 -100.4129 215.3209 80.9372 122.9551 -63.0396 59.5656 -74.3167 -325.1004 -216.3448 -209.8232 -29.0333 19.3980 26.2820 0 -889.2027584 4.467E-9 1.573E-4 3.3394304,-0.1077763,-3.2316542,9.8029417,0.6718243,-0.5238798 C01 [X(C4H6Cl1N5)] -0.7823689 0.8020133 0.1702771 @ -0.000002883 0.000081053 -0.000005562 0.000247513 -0.000066880 -0.000232208 -0.000017950 0.000002350 -0.000241850 0.000005218 0.000312979 -0.000035873 0.000192078 0.000236466 -0.000036430 -0.000207051 0.000114914 -0.000084378 -0.000220541 0.000164275 0.000619255 0.000000303 -0.000010813 -0.000141994 0.000019791 -0.000338514 0.000125375 -0.000093561 -0.000256962 0.000051373 0.000004325 -0.000026860 -0.000044635 -0.000034518 -0.000129678 0.000012120 -0.000006448 -0.000076746 -0.000018964 -0.000071811 -0.000014049 -0.000018852 0.000116625 -0.000030354 0.000071740 0.000068910 0.000038820 -0.000019118 153.52929999999998 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000233791 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.52929999999998 0 1 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18240.inp" -scrdir="/scratch/" chk=000233791-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 000233791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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| 0.000622 0.000162 0.006908 0.002932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.565272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.1595630903 120 276 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.52929999999998 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.245732 0.000000 4.581359 2.326747 0.000000 2.707843 4.173375 2.448192 0.000000 5.045687 4.670883 2.344151 2.340710 0.000000 5.581105 1.399391 3.657535 5.144246 5.986899 0.000000 4.081656 1.386188 1.369930 2.788873 3.577250 2.471450 0.000000 2.778387 2.467782 2.454108 2.441955 4.117132 2.956596 1.429937 0.000000 3.983685 3.567533 1.365272 1.383288 1.372534 4.791053 2.325110 2.744746 0.000000 1.831522 3.685611 2.749918 1.338752 3.536068 4.348799 2.383788 1.404147 2.294444 0.000000 2.928435 2.775833 3.446995 3.421219 5.205595 2.712842 2.218390 1.088635 3.833304 2.191576 0.000000 6.117783 1.021929 2.459520 4.696895 4.692422 2.081170 2.064893 3.367954 3.819178 4.448544 3.785401 0.000000 5.057843 5.575148 3.264036 2.502300 1.016275 6.843976 4.387137 4.685153 2.066001 3.829156 5.753961 5.670585 0.000000 5.971884 4.749457 2.528174 3.269011 1.016028 6.131505 3.887917 4.708967 2.069917 4.357498 5.785147 4.549413 1.774362 0.000000 5.517148 2.053797 4.109846 5.356581 6.373347 1.024231 2.881393 3.094758 5.140902 4.459296 2.671806 2.758698 7.183871 6.581404 0.000000 5.515345 2.054011 4.109894 5.355878 6.374873 1.024347 2.879102 3.091810 5.140973 4.457393 2.668002 2.758406 7.185665 6.583976 1.731304 0.000000 C4H6ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.52929999999998 AuxInfo=1/0/N:8,10,7,9,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:16ClNN2N2NNC3C3C3C3HHHHHH/rB:;;;;s2;s2s3;s7;s3s4s5;s1s4s8;s8;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.3047611 0.9045824 0.5359267 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= 2926 NPrTT= 14762 LenC2= 2728 LenP2D= 9602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 16 MxSgA2= 16. 1 Closed 1 0 1 -889.028407796678 -889.025340116071 0.003067680607 -889.173667076838 -0.148326960767 -889.171638158933 0.002028917906 -889.201703683853 -0.030065524920 -889.202606795553 -0.000903111700 -889.202746753366 -0.000139957813 -889.202759956091 -0.000013202725 -889.202764169173 -0.000004213082 -889.202778513958 -0.000014344785 -889.202778493280 0.000000020678 -889.202778607050 -0.000000113770 -889.202778670999 -0.000000063949 -889.202778675776 -0.000000004778 -889.202778676250 -0.000000000473 -889.202778676295 -0.000000000045 -889.202778676307 -0.000000000013 -889.202778676 17 8.860203229645e+02 -3.249157131317e+03 8.967744665858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27379487. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27367637. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 2.57D+02 1.05D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 8.19D+01 1.38D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 4.77D-01 1.24D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 5.32D-04 3.88D-03. 42 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 1.07D-07 4.53D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 1.57D-11 6.97D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 2.26D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 245 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.115 4.104 117.882 0.009 0.010 39.798 228.385 10.485 228.899 0.029 0.024 57.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.500S 2017-12-19T05:18:17.000+01:00 -100.69701 -14.05684 -14.03220 -14.02171 -14.00254 -13.99989 -10.01566 -9.99949 -9.99620 -9.91739 -9.17605 -7.00172 -6.98846 -6.98753 -0.94119 -0.91813 -0.84230 -0.83213 -0.76385 -0.73759 -0.69562 -0.59723 -0.59045 -0.52750 -0.50797 -0.48448 -0.47241 -0.45138 -0.43683 -0.42380 -0.40386 -0.37284 -0.32798 -0.32225 -0.26725 -0.26297 -0.25113 -0.22393 -0.21936 -0.21433 -0.20055 -0.05649 -0.03619 -0.01249 0.03825 0.06590 0.08037 0.08222 0.11079 0.12902 0.13019 0.13874 0.17443 0.17940 0.21374 0.22866 0.24992 0.25906 0.27559 0.30575 0.32149 0.33085 0.34084 0.34854 0.37651 0.39133 0.39806 0.40111 0.41090 0.41307 0.45734 0.46604 0.48350 0.49861 0.52174 0.53441 0.55841 0.56435 0.56641 0.61487 0.62139 0.64316 0.66351 0.69349 0.69947 0.71317 0.72347 0.78283 0.80358 0.81892 0.85775 0.86662 0.91792 0.92688 0.93085 0.96074 0.98761 1.02295 1.08581 1.14283 1.25115 1.26979 1.35743 1.39679 1.44791 1.49739 5.88137 5.90463 5.91529 8.81478 22.30838 22.44074 22.49531 22.67756 31.38582 31.44833 31.47354 31.52819 31.54855 217.71694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N N C C C C H H H H H H -0.044558 -0.354586 -0.116119 -0.020024 -0.587678 -0.545845 0.250240 -0.306017 -0.012705 -0.135438 0.262835 0.331828 0.337368 0.331872 0.304493 0.304335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N N N C C C C -0.044558 -0.022758 -0.116119 -0.020024 0.081561 0.062982 0.250240 -0.043182 -0.012705 -0.135438 0.00000 -1.08960731e+00 3.12030699e-01 3.16096600e-03 1.16115397e+02 4.10350913e+00 1.17882387e+02 9.09031110e-03 9.57886370e-03 3.97981472e+01 -0.0009 0.0011 0.0018 4.5389 8.4350 9.0533 99.1568 146.0056 160.4284 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 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 99.1563 146.0043 160.4275 183.8780 228.0369 252.8839 318.0096 361.0207 390.9820 470.7395 476.0443 507.1224 530.9324 566.7910 601.4649 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