Gaussian 09 GINC-KIMIK2064 CBGUSER 000224993 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24234.inp" -scrdir="/scratch/" chk=000224993.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 000224993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 5 7 6 8 9 10 6 9 10 11 12 13 14 15 16 1.7614 1.8003 1.7616 1.8005 1.1561 1.1561 1.3436 1.4308 1.4307 1.0978 1.1007 1.0978 1.0978 1.0978 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 1 1 1 11 11 12 2 2 2 14 14 15 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 6 9 9 5 10 10 11 12 13 12 13 13 14 15 16 15 16 16 104.3493 104.2721 128.2992 108.7843 122.8831 128.243 108.8247 122.8994 112.1592 107.2071 113.2457 107.7387 108.1303 108.1512 113.2459 112.134 107.2183 108.1379 108.1515 107.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 3 4 3 4 9 10 9 10 5 6 5 6 4 3 4 3 -1 -1 -2 -2 181.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4108 180.1798 180.1798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 7 7 5 5 5 8 8 6 6 6 1 1 9 9 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 7 7 7 6 6 8 8 8 6 6 6 6 6 9 11 12 13 5 10 14 15 16 2 10 2 10 -54.6333 127.4449 -54.568 -172.6356 68.1578 -55.1413 126.9236 67.5808 -55.1357 -173.2046 -0.1866 177.4855 177.4705 -4.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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= 3240 NPrTT= 15802 LenC2= 3013 LenP2D= 10047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.14D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00366 0.00876 0.01469 0.01683 0.01683 0.02241 0.02369 0.03834 0.07821 0.08358 0.09788 0.09830 0.10494 0.10527 0.12295 0.15644 0.16000 0.16001 0.16026 0.16147 0.20754 0.21461 0.25000 0.25006 0.25161 0.25635 0.26089 0.27785 0.29437 0.33606 0.33609 0.33883 0.33924 0.33928 0.33937 0.40553 0.40888 0.44726 0.59119 1.16798 1.30408 RFO step: Lambda=-2.13328978D-06. 1 2 3 0.00328826 0.00000623 0.00000000 0.00000575 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.46336 3.57666 3.46349 3.57673 2.26373 2.26373 2.62626 2.70668 2.70664 2.07705 2.08061 2.07858 2.07858 2.07704 2.08063 1.78239 1.78254 2.21277 1.96701 2.10339 2.21278 1.96703 2.10337 1.90385 1.82191 1.94484 1.92588 1.92991 1.93467 1.94494 1.90385 1.82174 1.92997 1.93468 1.92588 3.16838 3.16837 3.14507 3.14495 -0.83270 2.30292 -0.94643 -3.00487 1.18922 -0.83089 2.30494 1.19390 -0.94189 -3.00023 -0.19040 2.95737 2.95758 -0.17783 0.00027 -0.00001 0.00023 -0.00003 0.00056 0.00055 0.00003 -0.00008 -0.00006 -0.00002 0.00005 -0.00005 -0.00006 -0.00002 0.00005 -0.00001 0.00004 -0.00020 0.00035 -0.00014 -0.00018 0.00032 -0.00014 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00003 0.00003 -0.00001 0.00019 0.00018 -0.00017 -0.00016 0.00004 0.00009 0.00001 0.00001 -0.00004 0.00003 0.00008 -0.00005 0.00001 0.00001 0.00009 0.00004 0.00004 -0.00002 0.00177 -0.00045 0.00187 -0.00040 0.00044 0.00045 0.00037 -0.00031 -0.00034 -0.00006 0.00010 -0.00012 -0.00007 -0.00006 0.00008 0.00021 -0.00006 -0.00025 0.00076 -0.00050 -0.00042 0.00092 -0.00050 0.00007 0.00052 -0.00013 -0.00027 -0.00003 -0.00014 -0.00026 0.00004 0.00072 0.00006 -0.00029 -0.00023 0.00223 0.00218 -0.00139 -0.00132 0.00000 0.00100 -0.00379 -0.00379 -0.00386 -0.00133 -0.00048 -0.00620 -0.00613 -0.00626 0.00088 -0.00003 -0.00020 -0.00111 -0.00037 0.00026 -0.00051 0.00019 0.00007 0.00007 -0.00010 0.00002 0.00005 0.00000 0.00006 -0.00002 -0.00007 0.00001 0.00006 0.00001 0.00021 0.00002 0.00025 -0.00027 0.00016 0.00011 -0.00026 -0.00026 -0.00022 0.00011 0.00018 -0.00012 0.00030 0.00016 -0.00023 -0.00033 -0.00023 0.00047 0.00014 0.00008 0.00004 -0.00070 -0.00062 0.00007 0.00066 0.00118 0.00121 0.00092 0.00136 0.00173 0.00133 0.00167 0.00178 0.00056 0.00015 -0.00008 -0.00048 0.00139 -0.00019 0.00136 -0.00021 0.00051 0.00051 0.00028 -0.00029 -0.00029 -0.00006 0.00016 -0.00014 -0.00014 -0.00005 0.00015 0.00022 0.00014 -0.00023 0.00101 -0.00077 -0.00027 0.00103 -0.00076 -0.00019 0.00030 -0.00002 -0.00009 -0.00014 0.00016 -0.00010 -0.00019 0.00039 -0.00017 0.00018 -0.00009 0.00230 0.00222 -0.00210 -0.00194 0.00008 0.00167 -0.00262 -0.00258 -0.00294 0.00003 0.00125 -0.00487 -0.00446 -0.00447 0.00143 0.00012 -0.00028 -0.00159 3.46475 3.57647 3.46486 3.57651 2.26424 2.26424 2.62654 2.70639 2.70635 2.07700 2.08077 2.07843 2.07844 2.07699 2.08078 1.78261 1.78268 2.21254 1.96802 2.10262 2.21251 1.96806 2.10261 1.90366 1.82221 1.94482 1.92579 1.92977 1.93483 1.94484 1.90366 1.82213 1.92980 1.93486 1.92579 3.17069 3.17059 3.14298 3.14301 -0.83263 2.30459 -0.94905 -3.00745 1.18628 -0.83086 2.30619 1.18903 -0.94635 -3.00471 -0.18897 2.95749 2.95731 -0.17942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000155 0.009939 0.003288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364388e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 5 7 6 8 9 10 6 9 10 11 12 13 14 15 16 1.8327 1.8927 1.8328 1.8927 1.1979 1.1979 1.3898 1.4323 1.4323 1.0991 1.101 1.0999 1.0999 1.0991 1.101 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0005|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 1 1 6 2 2 5 1 1 1 11 11 12 2 2 2 14 14 15 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 6 9 9 5 10 10 11 12 13 12 13 13 14 15 16 15 16 16 102.1235 102.132 126.7826 112.7013 120.5153 126.7827 112.7022 120.5142 109.0826 104.3878 111.431 110.345 110.5758 110.8484 111.4368 109.0824 104.3778 110.5792 110.8489 110.3448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 3 4 3 9 10 9 5 6 5 4 3 4 -1 -1 -2 181.5351 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 181.5342 180.1994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 7 7 5 5 5 8 8 6 6 6 1 1 9 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 7 7 7 6 6 8 8 8 6 6 6 6 9 11 12 13 5 10 14 15 16 2 10 2 -47.7105 131.9476 -54.2264 -172.1663 68.1374 -47.6063 132.0632 68.4054 -53.9664 -171.9006 -10.9091 169.4448 169.4571 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.525721 0.000000 3.554277 5.238672 0.000000 5.238900 3.555082 4.204350 0.000000 1.761437 2.799782 2.586622 3.512105 0.000000 2.800261 1.761622 3.511904 2.586520 1.343594 0.000000 1.800311 3.470679 4.834226 5.774057 2.813467 3.356862 0.000000 3.478763 1.800454 5.772840 4.827456 3.358236 2.812254 3.800913 0.000000 2.602458 4.121762 1.156053 3.677819 1.430764 2.437157 3.856124 4.669574 0.000000 4.121995 2.603177 3.677629 1.156063 2.437247 1.430653 4.669961 3.851064 2.899263 0.000000 2.436655 3.832757 4.696531 5.623522 2.993583 3.505855 1.097827 4.570704 3.821454 4.615608 0.000000 2.371721 4.429656 5.567698 6.863703 3.760682 4.413011 1.100695 4.480755 4.680393 5.752095 1.775691 0.000000 2.450814 2.796675 5.477879 5.629909 3.127043 3.235513 1.097841 3.162030 4.399421 4.536104 1.777798 1.780357 0.000000 2.799890 2.450937 5.619166 5.466900 3.229202 3.120419 3.166933 1.097827 4.526687 4.389726 4.100842 3.666255 2.678675 0.000000 3.854701 2.436451 5.630976 4.685208 3.516805 2.996303 4.580555 1.097822 4.624300 3.814786 5.331778 5.274234 4.102871 1.777869 0.000000 4.431318 2.371980 6.862559 5.566260 4.412642 3.760448 4.470434 1.100657 5.751255 4.679403 5.253870 5.040139 3.649156 1.780319 1.775736 0.000000 1.0222554 1.0083968 0.5804691 -10.00523 -9.96689 -9.96674 -9.94638 -9.94630 -7.73618 -7.73589 -5.75978 -5.75949 -5.75334 -5.75307 -5.74491 -5.74460 -0.88222 -0.87382 -0.83596 -0.78426 -0.74032 -0.68213 -0.62267 -0.58153 -0.55669 -0.46681 -0.43773 -0.42580 -0.42293 -0.40604 -0.40133 -0.38038 -0.35575 -0.33835 -0.32948 -0.32871 -0.32322 -0.31840 -0.31415 -0.28564 -0.24296 -0.23159 -0.13325 -0.05911 -0.02091 0.00090 0.00704 0.01190 0.03281 0.03871 0.07618 0.07903 0.08505 0.11088 0.11933 0.13271 0.14056 0.14402 0.17406 0.20028 0.21160 0.21660 0.22590 0.23234 0.24784 0.27205 0.28154 0.30189 0.30972 0.32292 0.32404 0.36215 0.38238 0.40738 0.41593 0.42774 0.45561 0.46815 0.47829 0.48661 0.49413 0.57070 0.57181 0.58035 0.59245 0.59379 0.62586 0.64961 0.68660 0.68983 0.74562 0.75477 0.82270 0.84188 0.88281 0.89046 0.90278 1.00199 1.03092 1.03735 1.04851 1.06928 1.07877 1.11361 1.12392 1.15690 1.26643 1.38541 5.07677 5.10885 5.12175 5.16488 5.17184 5.19370 7.38193 7.50025 22.27394 22.50623 22.53141 22.58224 22.59547 22.72201 31.45807 31.50245 191.63483 191.77161 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 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 -88.13233 -88.13204 -14.03359 -14.03342 -10.00583 -10.00523 -9.96689 -9.96674 -9.94638 -9.94630 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74103 1.22736 0.97760 1.00734 1.08567 0.83783 1.80496 1.79474 1.79733 0.20964 0.21121 0.21069 0.78749 0.65671 0.69168 0.73274 0.39393 0.52884 0.74103 1.22736 0.97760 1.00735 1.08551 0.83825 1.80483 1.79497 1.79723 0.20967 0.21118 0.21071 0.78588 0.65951 0.69046 0.72890 0.40049 0.52669 1.16039 0.82960 0.95252 0.75323 0.89856 1.00419 0.82600 0.18220 0.15597 0.19813 1.16039 0.82960 0.95247 0.75322 0.89683 1.00598 0.82604 0.18252 0.15578 0.19820 1.17427 0.81400 0.74158 0.55428 0.90575 0.86614 0.87082 0.03127 0.04412 0.17435 1.17427 0.81401 0.74144 0.55371 0.90573 0.86608 0.87116 0.03078 0.04381 0.17418 1.17417 0.81439 0.72327 0.82172 0.96978 0.91679 0.85736 0.23831 0.21069 0.14496 1.17417 0.81439 0.72322 0.82173 0.96929 0.91785 0.85673 0.23837 0.21182 0.14416 1.17451 0.81363 0.78164 0.24287 0.85146 0.90345 0.82450 0.21873 0.13001 0.19513 1.17451 0.81363 0.78165 0.24272 0.85053 0.90441 0.82447 0.21941 0.12943 0.19526 0.50541 0.20485 0.50357 0.22229 0.50526 0.21701 0.50526 0.21718 0.50547 0.20471 0.50359 0.22231 0.0279 7.1998 -0.0070 7.1998 -78.2423 -80.3902 -73.3714 -0.0174 -9.0307 0.0445 -0.9077 -3.0556 3.9633 -0.0174 -9.0307 0.0445 0.6394 43.1636 -0.1209 -0.0737 32.6439 -0.0816 0.0191 -4.1002 -0.0950 4.8312 -1177.6338 -1295.5517 -305.6671 -0.5463 -144.2807 -0.2583 1.1406 -112.9197 0.5119 -421.8795 -244.4426 -270.1325 -0.0683 -83.1292 -0.1283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.595453 0.000000 3.726457 5.341405 0.000000 5.341259 3.726527 4.135327 0.000000 1.832730 2.888072 2.629990 3.554843 0.000000 2.888004 1.832801 3.554893 2.629967 1.389757 0.000000 1.892685 3.447219 5.073571 5.741580 2.897960 3.357013 0.000000 3.445219 1.892721 5.741931 5.075153 3.356508 2.898219 3.811955 0.000000 2.727008 4.191867 1.197913 3.637240 1.432315 2.450398 4.022958 4.621504 0.000000 4.191747 2.727067 3.637273 1.197914 2.450363 1.432291 4.621445 4.024088 2.852720 0.000000 2.480036 3.799607 4.888027 5.464668 3.011146 3.427310 1.099129 4.579529 3.933136 4.457941 0.000000 2.414560 4.401167 5.809945 6.833334 3.826605 4.415899 1.101012 4.475836 4.840378 5.707474 1.806041 0.000000 2.512656 2.715163 5.642358 5.577391 3.173697 3.192237 1.099936 3.167698 4.499210 4.460030 1.807684 1.812208 0.000000 2.715679 2.512768 5.582174 5.646100 3.195409 3.176566 3.166551 1.099937 4.464317 4.502670 4.089448 3.653023 2.698720 0.000000 3.792390 2.480061 5.460957 4.889814 3.422554 3.009152 4.575903 1.099124 4.453790 3.933571 5.286222 5.272444 4.087771 1.807718 0.000000 4.401727 2.414454 6.833386 5.809511 4.415960 3.826429 4.479844 1.101024 5.707507 4.839992 5.279823 5.037237 3.658974 1.812225 1.806045 0.000000 1.0016847 0.9367849 0.5702531 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= 124 124 124 124 124 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 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= 3240 NPrTT= 15802 LenC2= 3005 LenP2D= 9953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.40D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1136.94139328997 -1136.88818719527 0.053206094696 -1137.04904959639 -0.160862401116 -1137.06629061874 -0.017241022358 -1137.14079931674 -0.074508697998 -1137.14225896188 -0.001459645137 -1137.14237805315 -0.000119091267 -1137.14238636181 -0.000008308662 -1137.14238747453 -0.000001112723 -1137.14248183137 -0.000094356839 -1137.14248186333 -0.000000031959 -1137.14248176304 0.000000100290 -1137.14248201096 -0.000000247923 -1137.14248201714 -0.000000006179 -1137.14248201741 -0.000000000268 -1137.14248201748 -0.000000000069 -1137.14248201749 -0.000000000012 -1137.14248201747 0.000000000018 -1137.14248202 18 1.134160576757e+03 -3.964264344092e+03 1.053089975289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09703404e-02 2.83260258e+00 -2.76842367e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.018792745 0.014783096 -0.030994793 0.018745468 0.014855253 0.031129194 -0.047543730 -0.075440860 -0.022261614 0.046985377 -0.075837026 0.022248396 -0.024785463 -0.019784144 -0.012847306 0.024640681 -0.020013468 0.012853143 0.000753193 0.019472864 0.028102188 -0.000352448 0.019187439 -0.028229090 0.052314848 0.063990766 0.021469325 -0.051855016 0.064404921 -0.021473747 -0.000792887 -0.003253972 0.000179773 -0.000976971 -0.000349248 -0.002859062 0.003258941 0.000730933 0.000121131 -0.003330094 0.000789711 -0.000118665 0.000795741 -0.003239519 -0.000164584 0.000935104 -0.000296746 0.002845711 0.075837026 0.028616455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.16370404915 -1137.16385393718 -0.000149888029 -1137.16384803849 0.000005898690 -1137.16385684712 -0.000008808637 -1137.16385837663 -0.000001529505 -1137.16400600349 -0.000147626860 -1137.16400615897 -0.000000155479 -1137.16400607566 0.000000083306 -1137.16400617763 -0.000000101972 -1137.16400618539 -0.000000007757 -1137.16400618584 -0.000000000453 -1137.16400618602 -0.000000000175 -1137.16400618605 -0.000000000031 -1137.16400618601 0.000000000037 -1137.16400619 14 1.133234874125e+03 -3.935126307625e+03 1.039145589992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -88.137554 -88.137492 -14.041143 -14.041110 -10.012299 -10.011933 -9.973987 -9.973941 -9.952253 -9.952224 -7.738113 -7.738051 -5.761772 -5.761715 -5.756066 -5.756010 -5.747239 -5.747176 -0.866220 -0.857179 -0.814530 -0.760236 -0.728353 -0.672272 -0.619997 -0.587937 -0.542006 -0.454132 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15.946553 15.949675 15.956296 15.956435 18.393404 18.393395 17.453122 17.453117 17.462049 17.462054 17.473430 17.473446 2.095640 2.245931 1.868416 2.011570 1.743302 1.545640 1.817972 2.048596 1.583578 1.508316 1.254531 0.969937 1.249104 1.119871 1.188469 1.308248 1.579174 1.549289 1.909801 1.962667 1.749192 1.721301 1.657795 1.636584 1.882572 1.835257 1.725355 2.108373 1.948588 2.010687 2.221993 1.825726 2.387785 2.168796 2.021263 1.385884 1.704352 1.223859 0.940441 1.089590 1.107547 1.035941 1.528214 1.450657 1.300326 1.388077 1.303325 1.357526 1.531448 1.653693 1.651323 1.729127 1.494273 1.367208 1.353367 1.501884 1.577505 1.789993 1.581684 2.217528 2.491024 1.935624 1.885808 2.189937 2.008634 2.406807 2.342995 2.596245 2.052610 2.532426 2.107280 2.404691 2.174108 2.055250 2.403080 2.644643 3.255411 4.486237 3.528809 3.041576 2.981810 2.885601 2.877465 2.997352 3.283704 2.664030 2.668397 2.903377 2.841574 3.231921 3.881295 4.017119 13.884860 13.856689 13.835796 13.899320 13.879724 13.847485 29.738952 29.783857 57.410508 57.393513 57.391728 57.417408 57.398834 57.389836 80.061773 80.057795 495.214722 495.330371 1.133234874125D+03 PT675.900S Fri Dec 1 17:14:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N N C C C C C C H H H H H H 0.303200 0.302374 0.039216 0.038966 -0.176584 -0.175149 -0.871440 -0.871725 -0.135928 -0.136007 0.289741 0.274136 0.277725 0.277559 0.289821 0.274097 0.00000 -10.01193 -9.97399 -9.97394 -9.95225 -9.95222 -7.73811 -7.73805 -5.76177 -5.76172 -5.75607 -5.75601 -5.74724 -5.74718 -0.86622 -0.85718 -0.81453 -0.76024 -0.72835 -0.67227 -0.62000 -0.58794 -0.54201 -0.45413 -0.43386 -0.42492 -0.40788 -0.40298 -0.39750 -0.37915 -0.34824 -0.33435 -0.33079 -0.32575 -0.31965 -0.31669 -0.31417 -0.28055 -0.24698 -0.23181 -0.14019 -0.08011 -0.04479 -0.02554 -0.01659 -0.00408 0.00824 0.02185 0.06432 0.07584 0.07825 0.10761 0.11780 0.13220 0.14059 0.14127 0.16483 0.20219 0.21421 0.21565 0.22864 0.23591 0.24506 0.26651 0.27964 0.29667 0.30598 0.32135 0.32781 0.35471 0.38559 0.40337 0.42504 0.43130 0.44765 0.44814 0.46251 0.46614 0.48271 0.55222 0.56238 0.57119 0.58772 0.59096 0.61309 0.63441 0.67672 0.68596 0.74503 0.76191 0.79193 0.82697 0.84193 0.84330 0.90135 0.97745 1.01259 1.02047 1.04508 1.05382 1.08143 1.11049 1.13931 1.14358 1.25887 1.36453 5.07024 5.10518 5.11476 5.14330 5.15546 5.18020 7.37565 7.46699 22.25708 22.49508 22.52118 22.56186 22.57094 22.69167 31.44007 31.48249 191.61966 191.72456 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74108 1.22728 0.97868 1.00686 1.09043 0.86285 1.80413 1.79401 1.79602 0.21016 0.21162 0.21123 0.77074 0.64235 0.66903 0.75208 0.44355 0.54589 0.74109 1.22728 0.97868 1.00686 1.09046 0.86283 1.80393 1.79422 1.79601 0.21020 0.21158 0.21122 0.76802 0.64508 0.66897 0.74719 0.44885 0.54545 1.16050 0.82954 0.96034 0.77648 0.86399 0.98999 0.82954 0.20045 0.16574 0.21070 1.16050 0.82954 0.96035 0.77648 0.86206 0.99143 0.83001 0.20087 0.16540 0.21060 1.17438 0.81408 0.73914 0.57694 0.87654 0.84438 0.86094 0.03229 0.04523 0.17627 1.17438 0.81408 0.73915 0.57708 0.87658 0.84428 0.86094 0.03193 0.04596 0.17625 1.17428 0.81436 0.72621 0.82308 0.96864 0.90985 0.81116 0.23007 0.21578 0.14728 1.17428 0.81436 0.72624 0.82304 0.96832 0.91061 0.81067 0.22976 0.21625 0.14703 1.17457 0.81372 0.78514 0.28888 0.82537 0.89660 0.81485 0.21686 0.11273 0.19869 1.17457 0.81372 0.78514 0.28885 0.82421 0.89753 0.81511 0.21748 0.11227 0.19845 0.50478 0.20693 0.50426 0.22945 0.50330 0.21767 0.50331 0.21765 0.50476 0.20698 0.50426 0.22944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N N C C C C C C H H H H H H 0.242029 0.242100 0.012723 0.012767 -0.140200 -0.140623 -0.820725 -0.820562 -0.127410 -0.127323 0.288295 0.266289 0.279036 0.279042 0.288258 0.266307 0.00000 1.46996962e-02 2.87827726e+00 -4.16082512e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0374 7.3159 -0.0106 7.3160 -77.0815 -81.1777 -74.4298 -0.0304 -9.2855 0.0608 0.4815 -3.6147 3.1332 -0.0304 -9.2855 0.0608 0.2179 43.9798 -0.1223 -0.0771 26.0165 -0.0126 -0.0897 -0.8345 -0.1853 6.1321 -1108.5740 -1382.1289 -379.1501 -0.7851 -155.6993 -1.1887 2.2102 -130.0777 1.5338 -411.6092 -248.0119 -306.5647 0.1004 -95.7792 -0.1849 0 -1137.1640062 4.435E-9 2.067E-4 0.3579649,-2.6874522,2.3294873,-0.0226133,-6.9035268,0.0451891 C01 [X(C6H6N2S2)] 0.0146997 2.8782773 -0.0041608 @ -0.000056359 0.000271605 0.000004873 0.000040037 0.000240230 -0.000040480 -0.000266719 -0.000423920 -0.000269860 0.000259994 -0.000418668 0.000263419 -0.000216016 -0.000253128 -0.000102440 0.000207698 -0.000195722 0.000108674 0.000091997 0.000035588 -0.000027857 -0.000089325 0.000065188 0.000062248 0.000467770 0.000361190 0.000422946 -0.000444092 0.000354276 -0.000407760 0.000013784 0.000004110 -0.000018837 -0.000041260 0.000039045 0.000023707 -0.000033821 -0.000048050 0.000004415 0.000038181 -0.000067813 -0.000009140 -0.000015480 0.000006303 0.000010270 0.000043611 0.000029766 -0.000024178 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000224993 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N2S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21331.inp" -scrdir="/scratch/" chk=000224993-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000196 0.022732 0.009009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.687718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.5818088558 128 288 128 44 44 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 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.595454 0.000000 3.726457 5.341405 0.000000 5.341259 3.726527 4.135326 0.000000 1.832730 2.888072 2.629990 3.554843 0.000000 2.888004 1.832801 3.554893 2.629967 1.389757 0.000000 1.892686 3.447219 5.073572 5.741580 2.897961 3.357013 0.000000 3.445219 1.892721 5.741931 5.075153 3.356507 2.898219 3.811955 0.000000 2.727008 4.191866 1.197913 3.637240 1.432315 2.450398 4.022959 4.621503 0.000000 4.191747 2.727067 3.637272 1.197914 2.450363 1.432290 4.621445 4.024088 2.852720 0.000000 2.480036 3.799607 4.888027 5.464668 3.011146 3.427310 1.099129 4.579529 3.933135 4.457941 0.000000 2.414560 4.401167 5.809945 6.833334 3.826606 4.415900 1.101012 4.475836 4.840378 5.707475 1.806042 0.000000 2.512656 2.715163 5.642359 5.577391 3.173697 3.192237 1.099936 3.167698 4.499209 4.460030 1.807684 1.812208 0.000000 2.715678 2.512767 5.582174 5.646099 3.195409 3.176566 3.166550 1.099937 4.464316 4.502669 4.089447 3.653023 2.698720 0.000000 3.792390 2.480061 5.460958 4.889814 3.422555 3.009153 4.575904 1.099124 4.453790 3.933572 5.286222 5.272445 4.087771 1.807718 0.000000 4.401727 2.414454 6.833387 5.809511 4.415961 3.826429 4.479844 1.101025 5.707507 4.839992 5.279823 5.037237 3.658974 1.812226 1.806045 0.000000 C6H6N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1/rA:16SSN1N1C3C3CCC2C2HHHHHH/rB:;;;s1;s2s5;s1;s2;s3s5;s4s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 1.0016846 0.9367848 0.5702530 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= 3240 NPrTT= 15802 LenC2= 3005 LenP2D= 9953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.40D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1136.96311968388 -1136.87089118578 0.092228498096 -1137.04320479434 -0.172313608556 -1137.08616154541 -0.042956751072 -1137.16158100113 -0.075419455722 -1137.16373245969 -0.002151458553 -1137.16392679268 -0.000194332991 -1137.16393469924 -0.000007906564 -1137.16393492387 -0.000000224630 -1137.16393672396 -0.000001800088 -1137.16393655654 0.000000167421 -1137.16393666123 -0.000000104694 -1137.16393681920 -0.000000157968 -1137.16393682749 -0.000000008294 -1137.16393682780 -0.000000000306 -1137.16393682787 -0.000000000071 -1137.16393682787 -0.000000000005 -1137.16393682788 -0.000000000008 -1137.16393683 18 1.133235168727e+03 -3.935126624332e+03 1.039145709921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 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= 7.25D-15 1.96D-09 XBig12= 5.46D+02 2.00D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 2.39D+02 3.29D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 2.56D+00 3.74D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 3.82D-03 1.61D-02. 37 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 6.25D-07 1.34D-04. 8 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 8.44D-11 1.19D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 1.50D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.387 -0.008 130.062 0.006 7.116 74.421 312.231 -0.036 316.679 0.022 48.276 129.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.100S Fri Dec 1 17:16:54 2017 -88.13755 -88.13749 -14.04114 -14.04111 -10.01228 -10.01192 -9.97399 -9.97394 -9.95225 -9.95222 -7.73811 -7.73805 -5.76177 -5.76171 -5.75607 -5.75601 -5.74723 -5.74717 -0.86622 -0.85718 -0.81452 -0.76024 -0.72835 -0.67227 -0.62000 -0.58794 -0.54200 -0.45413 -0.43386 -0.42492 -0.40788 -0.40298 -0.39750 -0.37915 -0.34824 -0.33434 -0.33079 -0.32575 -0.31965 -0.31668 -0.31417 -0.28055 -0.24697 -0.23181 -0.14019 -0.08011 -0.04478 -0.02553 -0.01659 -0.00408 0.00824 0.02185 0.06432 0.07586 0.07826 0.10761 0.11781 0.13219 0.14059 0.14127 0.16482 0.20219 0.21428 0.21565 0.22864 0.23591 0.24506 0.26653 0.27963 0.29667 0.30600 0.32135 0.32781 0.35475 0.38557 0.40337 0.42505 0.43131 0.44767 0.44815 0.46254 0.46615 0.48270 0.55223 0.56237 0.57119 0.58774 0.59100 0.61311 0.63441 0.67672 0.68598 0.74501 0.76190 0.79192 0.82698 0.84193 0.84331 0.90134 0.97747 1.01259 1.02047 1.04510 1.05381 1.08143 1.11049 1.13932 1.14359 1.25889 1.36453 5.07025 5.10519 5.11476 5.14329 5.15547 5.18021 7.37566 7.46699 22.25709 22.49508 22.52118 22.56187 22.57094 22.69169 31.44007 31.48249 191.61967 191.72456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N N C C C C C C H H H H H H 0.242023 0.242092 0.012727 0.012773 -0.140118 -0.140540 -0.820823 -0.820661 -0.127404 -0.127321 0.288303 0.266302 0.279027 0.279032 0.288266 0.266321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.242023 0.242092 0.012727 0.012773 -0.140118 -0.140540 0.012808 0.012959 -0.127404 -0.127321 0.00000 -2.87845074e+00 8.14239919e-04 4.71412110e-04 1.44387290e+02 -7.99925313e-03 1.30061634e+02 5.95593480e-03 7.11583484e+00 7.44205535e+01 -14.4950 -9.8824 -6.0532 -0.0037 -0.0034 -0.0026 57.6883 60.1908 82.2332 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 57.6216 60.1662 82.0558 106.3973 112.7663 122.7369 165.4947 179.0113 185.3639 229.6541 249.7282 368.3643 372.7386 435.7035 481.7214 511.2306 527.7102 635.6194 635.9446 659.6801 816.3508 971.2472 972.7135 987.8048 988.6475 996.4271 1122.0843 1342.4365 1345.9105 1430.7156 1433.4040 1453.5208 1464.2728 1499.2238 2152.0955 2161.0833 3016.2600 3016.7325 3139.2019 3139.5229 3150.6916 3151.0079 2.5064 6.5268 2.6902 1.4166 4.8919 1.5903 5.8779 4.1502 4.1250 4.3583 6.9010 9.7273 9.2160 14.1796 12.8149 11.8733 11.1737 7.9161 7.6923 10.6107 10.2139 1.4780 1.1690 1.2986 2.7815 1.4294 9.8706 1.1295 1.1210 1.0534 1.0605 1.0526 1.0792 8.7268 12.6391 12.6350 1.0280 1.0281 1.1046 1.1049 1.1054 1.1055 0.0049 0.0139 0.0107 0.0094 0.0367 0.0141 0.0949 0.0784 0.0835 0.1354 0.2536 0.7777 0.7544 1.5860 1.7521 1.8283 1.8333 1.8843 1.8329 2.7206 4.0105 0.8215 0.6517 0.7466 1.6018 0.8361 7.3222 1.1993 1.1964 1.2704 1.2838 1.3102 1.3634 11.5569 34.4898 34.7671 5.5105 5.5124 6.4135 6.4163 6.4650 6.4673 0.9412 0.1367 4.1910 0.6121 1.3980 0.1840 0.8910 0.2879 3.9864 0.0178 0.3433 2.2270 0.8290 1.4430 4.0592 0.0302 5.8473 1.5279 1.9266 0.0509 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