Gaussian 09 GINC-KIMIK2027 CBGUSER 000264785 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.19959999999992 0 1 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26506.inp" -scrdir="/scratch/" chk=000264785.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 (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 3 3 4 5 5 6 9 10 10 10 7 9 8 10 4 7 8 9 6 7 8 11 12 13 14 1.7231 1.8019 1.7263 1.7991 1.3681 1.4535 1.4061 1.3096 1.3547 1.3428 1.3645 1.0869 1.0999 1.0999 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 7 3 6 5 1 1 3 2 2 3 1 1 4 2 2 2 12 12 13 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 10 7 8 8 9 7 8 3 5 5 3 6 6 4 11 11 12 13 14 13 14 14 89.6086 102.0136 117.5868 137.6481 104.7651 109.7613 108.1885 111.11 107.6114 143.7608 108.6278 123.5422 129.1493 107.3086 115.4319 120.1852 124.3829 112.1811 112.18 108.0059 107.0492 108.6642 108.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 8 7 8 4 4 8 8 4 4 7 7 3 3 7 6 6 5 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 9 9 8 8 10 10 10 4 4 7 7 7 7 8 8 8 8 9 9 6 7 7 8 8 3 5 4 11 3 6 12 13 14 9 9 1 5 1 5 2 6 2 6 1 11 8 1 3 2 3 -0.0145 179.9607 0.0213 179.9799 -179.9508 0.0739 60.2859 -60.2543 -179.984 0.0082 -179.9437 0.0074 -179.9772 179.9738 -0.0107 -0.0193 179.9605 -179.9752 0.0046 -0.0201 -179.9767 -0.01 -179.9624 0.0127 179.9813 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 14416 LenC2= 2685 LenP2D= 9153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.01234 0.01345 0.01504 0.01604 0.01643 0.01729 0.01897 0.02044 0.10113 0.10457 0.12980 0.15895 0.16000 0.16209 0.18752 0.23341 0.24434 0.25000 0.25109 0.25426 0.25774 0.29647 0.29801 0.32989 0.33407 0.33694 0.33862 0.35138 0.36743 0.40194 0.42468 0.49102 0.51478 0.56163 0.62774 RFO step: Lambda=-6.02372581D-05 EMin= 3.81747782D-03 1 2 3 0.00196428 0.00000247 0.00000000 0.00000199 0.00000048 0.00000048 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 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 3.41668 3.49290 3.39301 3.57193 2.63593 2.67273 2.62654 2.49421 2.73348 2.52556 2.56893 2.05757 2.07531 2.07530 2.07988 1.50121 1.70116 2.07912 2.35676 1.84730 1.88730 1.83933 1.89746 1.90203 2.43880 1.94235 2.16133 2.22353 1.89833 2.05512 2.09922 2.12885 1.90880 1.90881 1.83658 1.92265 1.94241 1.94240 0.00010 -3.14149 -0.00015 3.14148 -3.14149 -0.00010 1.05336 -1.05352 3.14152 -0.00006 -3.14156 -0.00005 3.14154 3.14147 -0.00012 -0.00003 -3.14145 -3.14154 0.00022 0.00015 -3.14148 0.00016 3.14156 -0.00002 3.14153 -0.00024 -0.00093 -0.00108 -0.00195 -0.00046 0.00060 -0.00036 0.00109 -0.00046 0.00245 0.00015 -0.00059 0.00001 0.00010 0.00010 -0.00021 0.00080 -0.00044 0.00007 0.00047 -0.00054 0.00009 -0.00037 -0.00069 -0.00052 -0.00023 0.00076 -0.00072 -0.00013 0.00085 -0.00044 0.00001 0.00043 0.00015 0.00015 -0.00024 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00080 -0.00036 0.00084 0.00015 -0.00042 0.00079 -0.00035 0.00217 -0.00053 -0.00060 -0.00005 -0.00023 -0.00023 -0.00035 -0.00054 0.00112 -0.00027 -0.00062 0.00089 -0.00048 -0.00053 0.00048 0.00044 -0.00052 0.00008 0.00055 0.00036 -0.00091 0.00084 -0.00063 -0.00022 -0.00051 -0.00051 0.00038 0.00009 0.00026 0.00026 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00028 0.00025 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00005 0.00005 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00006 -0.00005 -0.00189 -0.00426 -0.00573 -0.00002 0.00161 -0.00175 0.00282 -0.00066 0.00778 -0.00001 -0.00156 0.00000 0.00023 0.00023 -0.00085 0.00227 -0.00207 0.00052 0.00174 -0.00225 -0.00011 -0.00172 -0.00241 -0.00169 -0.00165 0.00333 -0.00272 -0.00033 0.00305 -0.00099 -0.00093 0.00192 0.00073 0.00073 -0.00208 -0.00007 0.00032 0.00033 -0.00033 -0.00030 0.00046 0.00020 -0.00032 0.00029 0.00048 -0.00033 0.00008 0.00014 -0.00014 0.00020 0.00018 0.00040 0.00038 0.00009 -0.00042 -0.00016 -0.00067 -0.00042 -0.00016 -0.00047 0.00001 0.00004 0.00018 0.00071 -0.00192 -0.00505 -0.00609 0.00081 0.00176 -0.00217 0.00361 -0.00101 0.00995 -0.00054 -0.00216 -0.00005 0.00000 0.00001 -0.00120 0.00174 -0.00095 0.00025 0.00112 -0.00136 -0.00059 -0.00225 -0.00193 -0.00125 -0.00216 0.00341 -0.00217 0.00003 0.00214 -0.00015 -0.00156 0.00171 0.00022 0.00021 -0.00169 0.00002 0.00059 0.00059 -0.00031 -0.00028 0.00043 0.00017 -0.00033 0.00028 0.00020 -0.00008 0.00006 0.00012 -0.00012 0.00019 0.00017 0.00037 0.00035 0.00012 -0.00040 -0.00010 -0.00062 -0.00039 -0.00012 -0.00043 0.00001 0.00004 0.00012 0.00066 3.41477 3.48785 3.38692 3.57275 2.63769 2.67056 2.63014 2.49320 2.74343 2.52502 2.56677 2.05752 2.07531 2.07531 2.07869 1.50295 1.70020 2.07937 2.35788 1.84594 1.88671 1.83708 1.89553 1.90078 2.43664 1.94576 2.15916 2.22356 1.90047 2.05497 2.09766 2.13055 1.90902 1.90902 1.83489 1.92266 1.94299 1.94299 -0.00021 3.14142 0.00028 -3.14154 3.14136 0.00018 1.05356 -1.05359 3.14158 0.00006 3.14150 0.00014 -3.14147 -3.14134 0.00023 0.00009 3.14133 3.14154 -0.00040 -0.00025 3.14158 -0.00027 3.14158 0.00002 -3.14154 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002448 0.000544 0.007051 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.214670e-05 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 3 3 4 5 5 6 9 10 10 10 7 9 8 10 4 7 8 9 6 7 8 11 12 13 14 1.808 1.8484 1.7955 1.8902 1.3949 1.4143 1.3899 1.3199 1.4465 1.3365 1.3594 1.0888 1.0982 1.0982 1.1006 -DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = -0.0019|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = 0.0024|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 8 4 4 7 3 6 5 1 1 3 2 2 3 1 1 4 2 2 2 12 12 13 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 10 7 8 8 9 7 8 3 5 5 3 6 6 4 11 11 12 13 14 13 14 14 86.013 97.4692 119.1249 135.0325 105.8425 108.1342 105.3861 108.7162 108.9781 139.7332 111.2887 123.8349 127.3987 108.7665 117.7498 120.2763 121.9739 109.3664 109.3667 105.2285 110.1596 111.2917 111.2913 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 9 9 7 7 10 10 8 8 8 7 8 4 4 8 8 4 4 7 7 3 3 7 6 6 5 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 7 7 9 9 8 8 10 10 10 4 4 7 7 7 7 8 8 8 8 9 9 6 7 7 8 3 5 4 11 3 6 12 13 14 9 9 1 5 1 5 2 6 2 6 1 11 8 1 3 2 0.0057 180.0061 -0.0086 -180.0066 180.0059 -0.0057 60.3531 -60.362 179.9957 -0.0034 180.002 -0.0028 -180.0031 -180.0068 -0.0071 -0.0017 180.008 180.0032 0.0129 0.0083 180.0063 0.0093 179.9984 -0.0012 -180.0038 -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 0 168.19959999999992 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.329077 0.000000 2.568473 2.764040 0.000000 2.643532 3.410508 1.368124 0.000000 2.916211 3.928169 2.272097 3.536279 0.000000 3.907980 2.795793 2.231726 3.594158 1.354688 0.000000 1.723076 3.942779 1.453471 2.413728 1.342773 2.184908 0.000000 3.802045 1.726343 1.406101 2.586933 2.242431 1.364492 2.265262 0.000000 1.801855 4.667332 2.190484 1.309559 3.813453 4.294583 2.484604 3.588002 0.000000 6.531995 1.799135 4.108078 5.046709 4.395740 3.044226 4.915888 2.740457 6.219910 0.000000 2.529297 5.525939 3.234927 2.122221 4.880823 5.377193 3.542408 4.609313 1.086879 7.164307 0.000000 6.596591 2.437378 4.328661 5.374183 4.268248 2.963686 4.942597 2.967756 6.465606 1.099888 7.447045 0.000000 6.596360 2.437371 4.328809 5.374622 4.267274 2.962407 4.942221 2.967466 6.465765 1.099898 7.447391 1.768876 0.000000 7.502229 2.380127 5.004220 5.786836 5.483797 4.135994 5.935573 3.702679 7.025791 1.098372 7.905073 1.785890 1.785901 0.000000 2.6765692 0.6499702 0.5246851 -14.03229 -10.00494 -10.00459 -10.00336 -9.93045 -7.76872 -7.72382 -5.79050 -5.78586 -5.77925 -5.74745 -5.74074 -5.73257 -1.04297 -0.97024 -0.83449 -0.80093 -0.78054 -0.72297 -0.64182 -0.62801 -0.58646 -0.54648 -0.49412 -0.46792 -0.45637 -0.44354 -0.39672 -0.39222 -0.37161 -0.37026 -0.33253 -0.32399 -0.29854 -0.27406 -0.27192 -0.26508 -0.21116 -0.19910 -0.09379 -0.03568 -0.03422 -0.01109 -0.00798 0.00518 0.02903 0.06397 0.11605 0.12853 0.14346 0.15539 0.16743 0.17152 0.20232 0.21573 0.23286 0.23961 0.24622 0.24991 0.28060 0.28319 0.30062 0.32101 0.32989 0.33959 0.34087 0.39519 0.40937 0.45062 0.46668 0.47686 0.48492 0.50601 0.51749 0.52276 0.52366 0.55225 0.57086 0.58560 0.61118 0.61875 0.62348 0.62909 0.69881 0.71269 0.75566 0.79095 0.80550 0.83091 0.89014 0.90690 0.93162 0.95753 1.04472 1.07141 1.08896 1.15774 1.24246 1.34458 1.36311 1.48029 5.04355 5.06817 5.09930 5.11438 5.15005 5.18685 7.32696 7.45578 22.39131 22.40730 22.42845 22.53937 31.35535 31.43871 31.45044 31.54641 191.57685 191.72951 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 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 -88.16548 -88.12002 -14.12528 -14.09398 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-366.1539 -112.8318 0.0075 0.0149 -29.9540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.449252 0.000000 2.632980 2.816868 0.000000 2.725868 3.414179 1.394872 0.000000 2.956809 4.038783 2.271363 3.566337 0.000000 4.022372 2.834923 2.235079 3.617381 1.446494 0.000000 1.808031 3.979823 1.414347 2.422078 1.336468 2.214572 0.000000 3.867321 1.795504 1.389903 2.573099 2.280861 1.359421 2.237301 0.000000 1.848364 4.685242 2.198588 1.319880 3.823338 4.328744 2.494132 3.575056 0.000000 6.620394 1.890186 4.134934 5.081064 4.419817 2.974839 4.901574 2.771099 6.252722 0.000000 2.575131 5.512163 3.238928 2.109409 4.897051 5.408330 3.562234 4.585717 1.088820 7.185465 0.000000 6.606979 2.481042 4.277829 5.332738 4.232209 2.844775 4.859459 2.933768 6.419358 1.098204 7.390883 0.000000 6.607066 2.481045 4.277962 5.332872 4.232333 2.844980 4.859572 2.933857 6.419504 1.098203 7.391055 1.800945 0.000000 7.595146 2.424272 5.034801 5.821347 5.510130 4.068170 5.922931 3.728197 7.061904 1.100627 7.927185 1.815279 1.815275 0.000000 2.5850133 0.6346215 0.5112162 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 14416 LenC2= 2682 LenP2D= 9116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1169.03889583226 -1169.02226860233 0.016627229927 -1169.07493982366 -0.052671221327 -1168.86707044322 0.207869380435 -1169.19790852809 -0.330838084864 -1169.20381627680 -0.005907748711 -1169.20852844136 -0.004712164567 -1169.20894613289 -0.000417691529 -1169.20897566270 -0.000029529810 -1169.20898240029 -0.000006737588 -1169.20907568533 -0.000093285035 -1169.20907543474 0.000000250584 -1169.20907580603 -0.000000371293 -1169.20907589189 -0.000000085860 -1169.20907591242 -0.000000020528 -1169.20907591330 -0.000000000874 -1169.20907591335 -0.000000000057 -1169.20907591336 -0.000000000006 -1169.20907591336 -0.000000000003 -1169.20907591 19 1.166130135612e+03 -4.100024016639e+03 1.095201977832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19764300e-01 1.11622055e+00 -6.92032373e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 7 7 7 7 6 6 6 6 1 1 1 1 -0.044189477 -0.016307859 0.000021181 0.000093477 0.041116901 0.000012917 0.006549010 -0.024554751 0.000028198 0.010911559 0.021966702 0.000015517 -0.048853681 -0.023405705 0.000013381 0.046790502 0.019412815 -0.000023314 0.041854691 0.013884615 -0.000021875 -0.030002153 -0.015364275 0.000002807 -0.002857945 0.001618001 -0.000047021 0.023243370 -0.025755035 -0.000010688 0.001259323 0.001744642 0.000010529 -0.001857802 0.000766082 -0.001685040 -0.001856421 0.000768840 0.001680071 -0.001084451 0.004109028 0.000003336 0.048853681 0.018891285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1169.22307659307 -1169.22314605724 -0.000069464167 -1169.22310767301 0.000038384231 -1169.22315918315 -0.000051510140 -1169.22316111490 -0.000001931759 -1169.22324932115 -0.000088206244 -1169.22324920832 0.000000112826 -1169.22324918376 0.000000024565 -1169.22324944516 -0.000000261405 -1169.22324945890 -0.000000013742 -1169.22324945973 -0.000000000831 -1169.22324945978 -0.000000000046 -1169.22324945979 -0.000000000005 -1169.22324945978 0.000000000002 -1169.22324946 14 1.165624753540e+03 -4.079429293218e+03 1.085273086352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 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 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 -88.167870 -88.122190 -14.126851 -14.098694 -14.040635 -14.036642 -10.012085 -10.009586 -10.008526 -9.934355 -7.768290 -7.722929 -5.790344 -5.786536 -5.778579 -5.746706 -5.740951 -5.731671 -1.037807 -0.951668 -0.825367 -0.794653 -0.762147 -0.719540 -0.635556 -0.625402 -0.586910 -0.539195 -0.483510 -0.466429 -0.443344 -0.430375 -0.394527 -0.394231 -0.368510 -0.363639 -0.325985 -0.324771 -0.302927 -0.272910 -0.270579 -0.258550 -0.229625 -0.207258 -0.099742 -0.060255 -0.031456 -0.031043 -0.023568 -0.015316 0.003586 0.056538 0.105210 0.117703 0.137812 0.155732 0.157653 0.169231 0.201604 0.213958 0.233450 0.238220 0.246274 0.251670 0.280736 0.285751 0.292739 0.303003 0.328571 0.335073 0.338720 0.398014 0.409492 0.443670 0.462649 0.477776 0.489634 0.503213 0.510224 0.523037 0.524368 0.556345 0.565854 0.583197 0.608025 0.610861 0.614945 0.618050 0.701695 0.709080 0.749678 0.784988 0.799519 0.823971 0.900483 0.907776 0.929667 0.961844 1.060638 1.073350 1.088942 1.164205 1.244585 1.337728 1.356359 1.464670 5.042993 5.057716 5.096576 5.106631 5.132492 5.164611 7.313026 7.440660 22.383550 22.401370 22.421817 22.533034 31.361885 31.422982 31.469654 31.507806 191.555314 191.705589 121.096063 121.096181 22.043553 22.048177 22.047871 22.047850 15.952807 15.954872 15.955248 15.956332 18.393549 18.393128 17.456106 17.460353 17.473220 17.452614 17.461437 17.474286 1.896790 1.936360 2.114365 2.179083 2.182024 2.136649 1.799047 1.790632 1.901873 1.918628 1.764959 1.285392 1.613561 1.703017 1.659310 1.025013 1.647767 1.373628 1.887461 1.594588 2.061698 1.652942 1.929495 1.833095 2.220815 1.940541 1.914892 2.245380 2.167436 2.324320 2.172491 2.223431 2.679382 2.604500 1.926344 1.784568 1.603037 0.933873 1.933462 1.409206 1.661497 1.458718 1.256823 1.957389 1.379032 1.358198 1.345967 1.493110 2.177959 1.871116 2.065890 2.184188 1.477353 2.863112 2.565188 3.428711 3.039249 2.056755 2.309453 2.202321 2.058736 2.545239 2.392576 2.424545 2.194967 2.448620 2.447020 2.034546 2.533347 2.201799 2.207640 2.597863 2.329988 2.484410 2.536616 2.721508 2.989989 2.664804 2.801823 2.929244 2.526426 2.684861 2.737341 2.646301 3.989165 4.009127 4.041797 4.023802 13.832922 13.888670 13.836705 13.881205 13.870005 13.882861 29.730963 29.804993 57.401856 57.400544 57.403816 57.392532 80.096126 80.046903 80.088525 80.046656 495.159329 495.311340 1.165624753540D+03 PT260.700S Mon Mar 5 23:32:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S N N N N C C C C H H H H 0.352910 0.370248 -0.264786 0.082070 -0.030064 -0.067283 -0.169303 -0.126353 -0.419845 -0.859455 0.297130 0.289949 0.290004 0.254778 0.00000 -14.03664 -10.01209 -10.00959 -10.00853 -9.93436 -7.76829 -7.72293 -5.79034 -5.78654 -5.77858 -5.74671 -5.74095 -5.73167 -1.03781 -0.95167 -0.82537 -0.79465 -0.76215 -0.71954 -0.63556 -0.62540 -0.58691 -0.53919 -0.48351 -0.46643 -0.44334 -0.43037 -0.39453 -0.39423 -0.36851 -0.36364 -0.32598 -0.32477 -0.30293 -0.27291 -0.27058 -0.25855 -0.22962 -0.20726 -0.09974 -0.06025 -0.03146 -0.03104 -0.02357 -0.01532 0.00359 0.05654 0.10521 0.11770 0.13781 0.15573 0.15765 0.16923 0.20160 0.21396 0.23345 0.23822 0.24627 0.25167 0.28074 0.28575 0.29274 0.30300 0.32857 0.33507 0.33872 0.39801 0.40949 0.44367 0.46265 0.47778 0.48963 0.50321 0.51022 0.52304 0.52437 0.55634 0.56585 0.58320 0.60803 0.61086 0.61495 0.61805 0.70169 0.70908 0.74968 0.78499 0.79952 0.82397 0.90048 0.90778 0.92967 0.96184 1.06064 1.07335 1.08894 1.16420 1.24459 1.33773 1.35636 1.46467 5.04299 5.05772 5.09658 5.10663 5.13249 5.16461 7.31303 7.44066 22.38355 22.40137 22.42182 22.53303 31.36188 31.42298 31.46965 31.50781 191.55531 191.70559 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 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 -88.16787 -88.12219 -14.12685 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-0.04735 -0.04548 -0.11557 -0.03887 0.01485 0.03500 -0.04700 0.00125 0.01552 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 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 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 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 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 0.74112 1.22723 0.97918 1.00617 1.11145 0.85290 1.79333 1.79186 1.80835 0.21087 0.21098 0.20901 0.64330 0.62472 0.82916 0.43067 0.36281 0.86197 0.74107 1.22731 0.97822 1.00726 1.09735 0.81894 1.78786 1.79505 1.81175 0.21218 0.21129 0.20890 0.56905 0.65835 0.86913 0.26230 0.51541 0.93283 1.15927 0.83091 0.84464 0.67671 0.99101 0.92755 1.15019 0.09595 0.14034 0.40792 1.16005 0.83005 0.91595 0.78003 0.92744 0.99571 0.90396 -0.00104 0.14176 0.26614 1.16013 0.82989 0.91747 0.81398 0.80138 1.10181 0.89857 -0.01416 0.26342 0.28383 1.16015 0.82990 0.91292 0.83690 0.96111 0.92978 0.90639 0.18536 0.06621 0.31229 1.17437 0.81411 0.77548 0.44615 0.85476 0.82296 0.89753 -0.00489 0.09009 0.24919 1.17437 0.81427 0.77640 0.43585 0.80973 0.88845 0.87181 -0.00114 0.07674 0.24155 1.17455 0.81417 0.79144 0.57034 0.89650 0.86101 0.79793 0.06822 0.16865 0.25349 1.17429 0.81433 0.72908 0.82177 0.82212 0.88956 0.97601 0.16604 0.15998 0.26041 0.50206 0.20756 0.50455 0.20400 0.50455 0.20401 0.50544 0.24893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S N N N N C C C C H H H H 0.304918 0.295755 -0.224501 0.079946 -0.056327 -0.101004 -0.119761 -0.088040 -0.396285 -0.813605 0.290381 0.291449 0.291443 0.245631 0.00000 -4.81958494e-01 1.12613416e+00 9.54745902e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2250 2.8623 0.0002 3.1135 -52.1963 -82.7469 -73.5834 -2.8221 -0.0015 -0.0010 17.3126 -13.2381 -4.0745 -2.8221 -0.0015 -0.0010 14.6928 -3.6900 0.0247 -15.6495 15.1217 0.0030 -0.0410 -8.9738 0.0117 -0.0009 -1763.1947 -646.4381 -87.4235 -118.9119 0.0651 -96.7746 0.0052 0.1006 0.0117 -414.8242 -375.0193 -117.5760 -0.0062 0.0335 -35.3114 0 -1169.2232495 5.371E-9 8.882E-4 12.8714664,-9.8421769,-3.0292896,-2.0981847,-0.0010856,-0.0007256 C01 [X(C4H4N4S2)] -0.4819585 1.1261342 0.0000955 @ 0.001575668 0.001122243 -0.000007933 -0.001115683 -0.001222042 -0.000000862 -0.001164413 0.000820226 0.000019912 -0.000824162 -0.000071745 -0.000008030 -0.002595219 -0.001372148 -0.000008603 0.002857543 0.001563759 0.000024782 0.000136619 0.000276453 -0.000003317 0.001882186 -0.000736628 -0.000027089 -0.000096770 -0.000333396 0.000008139 -0.000388945 0.000350138 -0.000000306 -0.000147959 -0.000136039 0.000002971 0.000059914 -0.000117428 -0.000042157 0.000059327 -0.000118262 0.000042599 -0.000238107 -0.000025129 -0.000000104 168.19959999999992 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264785 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4N4S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.19959999999992 0 1 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26827.inp" -scrdir="/scratch/" chk=000264785-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 000264785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 14 14 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 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 (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| 0.002841 0.000892 0.009204 0.004156 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.712825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.3081947532 124 280 124 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.449252 0.000000 2.632980 2.816868 0.000000 2.725868 3.414180 1.394872 0.000000 2.956809 4.038783 2.271363 3.566338 0.000000 4.022372 2.834924 2.235079 3.617382 1.446494 0.000000 1.808031 3.979823 1.414347 2.422078 1.336468 2.214571 0.000000 3.867320 1.795504 1.389902 2.573099 2.280861 1.359421 2.237300 0.000000 1.848364 4.685243 2.198588 1.319880 3.823338 4.328744 2.494132 3.575056 0.000000 6.620394 1.890186 4.134934 5.081065 4.419816 2.974839 4.901574 2.771099 6.252722 0.000000 2.575131 5.512163 3.238929 2.109409 4.897051 5.408330 3.562234 4.585717 1.088819 7.185466 0.000000 6.606980 2.481042 4.277830 5.332739 4.232209 2.844775 4.859459 2.933769 6.419359 1.098204 7.390884 0.000000 6.607067 2.481045 4.277962 5.332872 4.232333 2.844980 4.859572 2.933858 6.419505 1.098202 7.391055 1.800944 0.000000 7.595146 2.424273 5.034801 5.821348 5.510130 4.068170 5.922930 3.728198 7.061905 1.100628 7.927186 1.815279 1.815274 0.000000 C4H4N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19959999999992 AuxInfo=1/0/N:10,9,8,7,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.2,6.2,7.2/rA:14SSNN2N2N2C3C3C3CHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s1s4;s2;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 2.5850131 0.6346215 0.5112162 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= 14416 LenC2= 2682 LenP2D= 9116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1169.05437375668 -1169.00402399686 0.050349759820 -1169.06519096737 -0.061166970503 -1168.84729088140 0.217900085961 -1169.21528737110 -0.367996489692 -1169.22029460591 -0.005007234817 -1169.22291363685 -0.002619030939 -1169.22312479968 -0.000211162826 -1169.22315586062 -0.000031060944 -1169.22316074774 -0.000004887116 -1169.22328633916 -0.000125591419 -1169.22328626943 0.000000069723 -1169.22328632189 -0.000000052455 -1169.22328647560 -0.000000153711 -1169.22328648732 -0.000000011717 -1169.22328648822 -0.000000000907 -1169.22328648829 -0.000000000071 -1169.22328648830 -0.000000000005 -1169.22328648830 -0.000000000002 -1169.22328649 19 1.165624487813e+03 -4.079428457954e+03 1.085272488899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31036271. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.82D-15 2.22D-09 XBig12= 3.38D+02 7.86D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 2.12D+02 4.75D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 1.36D+00 2.48D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 1.45D-03 9.28D-03. 39 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 1.32D-06 1.58D-04. 13 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 5.39D-10 4.77D-06. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 6.85D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 222 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.844 2.633 100.420 0.012 0.000 42.837 306.641 -5.980 246.607 0.028 0.003 64.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323S Mon Mar 5 23:34:04 2018 -88.16788 -88.12222 -14.12686 -14.09870 -14.04064 -14.03664 -10.01209 -10.00959 -10.00853 -9.93437 -7.76830 -7.72295 -5.79035 -5.78654 -5.77859 -5.74673 -5.74097 -5.73169 -1.03781 -0.95167 -0.82537 -0.79466 -0.76215 -0.71955 -0.63556 -0.62541 -0.58691 -0.53920 -0.48351 -0.46643 -0.44335 -0.43038 -0.39453 -0.39424 -0.36852 -0.36364 -0.32600 -0.32478 -0.30293 -0.27291 -0.27058 -0.25855 -0.22963 -0.20727 -0.09974 -0.06027 -0.03146 -0.03106 -0.02357 -0.01534 0.00358 0.05654 0.10520 0.11770 0.13782 0.15573 0.15765 0.16923 0.20162 0.21397 0.23344 0.23822 0.24625 0.25165 0.28075 0.28573 0.29272 0.30299 0.32852 0.33511 0.33869 0.39800 0.40950 0.44366 0.46262 0.47779 0.48963 0.50317 0.51020 0.52304 0.52433 0.55633 0.56583 0.58319 0.60797 0.61085 0.61486 0.61805 0.70159 0.70908 0.74965 0.78503 0.79942 0.82393 0.90049 0.90777 0.92967 0.96184 1.06063 1.07334 1.08895 1.16419 1.24460 1.33773 1.35634 1.46465 5.04300 5.05769 5.09655 5.10660 5.13249 5.16459 7.31302 7.44064 22.38354 22.40136 22.42182 22.53304 31.36188 31.42298 31.46966 31.50781 191.55530 191.70557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S N N N N C C C C H H H H 0.305005 0.295665 -0.224447 0.079977 -0.056336 -0.100990 -0.119883 -0.088023 -0.396357 -0.813561 0.290400 0.291459 0.291453 0.245638 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 N N C C C C 0.305005 0.295665 -0.224447 0.079977 -0.056336 -0.100990 -0.119883 -0.088023 -0.105958 0.014990 0.00000 -3.54917729e-01 -1.17211703e+00 -9.56189469e-05 1.57843733e+02 2.63345074e+00 1.00419738e+02 1.20443042e-02 4.80924025e-04 4.28369073e+01 -5.2358 -0.0029 -0.0027 -0.0021 9.6496 15.8084 56.8941 116.0390 136.8294 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 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 56.7021 116.0375 136.8247 143.2495 210.9336 232.8339 296.2157 387.2632 461.4779 518.6751 544.6482 599.4604 612.7477 646.3669 665.4728 676.1043 781.1270 792.0862 902.9014 940.3901 987.1670 1003.5941 1110.7071 1179.6603 1230.7081 1276.5970 1349.8202 1381.4806 1403.5875 1435.7774 1453.3592 1466.6175 3029.8627 3157.9432 3164.9756 3242.3128 3.8859 1.9727 5.1295 1.8877 7.0920 4.7014 11.2558 16.7739 12.3137 8.4094 13.3810 10.6905 12.8093 7.7665 12.0945 9.0855 1.2211 7.5955 13.0779 10.3528 1.1744 1.2765 4.8730 12.6520 1.3747 10.2263 1.2273 6.9535 12.1214 1.0510 1.0568 9.9570 1.0277 1.1050 1.1064 1.0969 0.0074 0.0156 0.0566 0.0228 0.1859 0.1502 0.5819 1.4822 1.5450 1.3329 2.3387 2.2634 2.8336 1.9118 3.1557 2.4470 0.4390 2.8077 6.2816 5.3942 0.6743 0.7575 3.5420 10.3734 1.2268 9.8192 1.3175 7.8189 14.0697 1.2765 1.3153 12.6187 5.5588 6.4927 6.5298 6.7942 6.6454 0.2418 5.9851 0.1244 0.1573 3.6399 0.1757 0.1974 0.2981 1.2875 6.8126 3.3214 0.0325 5.0610 0.8321 13.9492 39.1856 40.4166 22.3933 22.9205 7.6103 6.7314 6.4825 18.1722 0.4770 30.3530 3.3791 29.0262 183.9149 15.5244 25.2730 31.6617 15.8526 5.3859 6.9404 4.2216 16 16 7 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 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