Gaussian 09 GINC-KIMIK2063 CBGUSER 000084829 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1533 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27971.inp" -scrdir="/scratch/" chk=000084829.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 R16 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 4 15 16 5 10 6 7 8 9 8 11 9 12 13 14 1.5941 1.4106 1.0112 1.0113 1.3984 1.1803 1.3949 1.395 1.3948 1.3949 1.3948 1.0871 1.395 1.087 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 5 2 2 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 16 16 10 6 7 7 8 9 9 8 11 11 9 12 12 6 13 13 7 14 14 120.0336 120.0234 119.943 113.2853 120.0131 119.9891 119.9978 120.0341 119.9633 120.0026 120.0091 120.6848 119.306 119.989 120.7015 119.3095 119.9972 120.6456 119.357 120.0043 120.6495 119.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 1 1 10 10 3 3 16 16 -1 -2 181.0142 estimate D2E/DX2|estimate D2E/DX2 179.7799 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 15 15 16 16 10 10 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 12 12 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 6 7 6 7 8 9 8 11 8 11 9 12 9 12 6 13 6 13 7 14 7 14 5 13 5 13 5 14 5 14 -179.9601 0.0536 -0.0542 179.9596 89.9924 -90.0087 -179.9883 -0.0173 -0.002 179.969 179.9909 0.0242 0.0046 -179.9621 179.9943 0.1338 -0.0046 -179.865 -179.9917 -0.1407 0.0071 179.8582 0.002 179.8643 -179.9694 -0.1071 -0.0071 -179.8601 179.96 0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 2727 LenP2D= 9771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.43D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00519 0.00825 0.01552 0.01562 0.01983 0.02155 0.02156 0.02156 0.02159 0.02162 0.02179 0.02483 0.03073 0.15792 0.16000 0.16001 0.16003 0.16016 0.16105 0.17321 0.22016 0.23644 0.24978 0.25311 0.25819 0.35152 0.35153 0.35230 0.35303 0.42270 0.43138 0.44818 0.45766 0.45793 0.46471 0.46537 0.46953 0.49132 0.56009 0.59269 1.96329 RFO step: Lambda=-1.45622194D-04 EMin= 3.78288356D-09 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000194 0.004591 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271414e-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 6 6 7 7 8 9 10 4 15 16 5 10 6 7 8 9 8 11 9 12 13 14 1.6358 1.3926 1.0158 1.0157 1.3822 1.2059 1.4278 1.4276 1.4228 1.4228 1.4043 1.0966 1.404 1.0966 1.0947 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 4 15 5 2 2 6 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 16 16 10 6 7 7 8 9 9 8 11 11 9 12 12 6 13 13 7 14 14 120.9555 120.9913 118.0532 179.8944 120.8436 120.7694 118.387 120.5421 120.3189 119.1389 120.832 119.6766 119.4914 120.8226 119.6803 119.4971 120.3958 119.253 120.351 120.4235 119.2322 120.3443 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A23 1 10 3 16 -1 180.2678 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 16 16 10 10 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 12 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 6 7 6 7 8 9 8 11 8 11 9 12 9 12 6 13 6 13 7 14 7 14 5 13 5 13 5 14 5 -179.866 0.0795 0.1181 -179.9365 60.7112 -119.4163 179.9981 0.0178 0.0514 -179.929 -179.9795 -0.0129 -0.0327 179.9339 -179.9154 -0.0629 0.2106 -179.9368 179.9336 0.0455 -0.1921 179.9197 -0.1422 -179.993 179.8382 -0.0127 0.1049 179.9918 -179.8618 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 7.184796 0.000000 2.774322 5.598811 0.000000 5.886064 1.410590 4.188220 0.000000 3.576786 4.200366 1.398445 2.789776 0.000000 5.402046 2.429790 3.693997 1.394891 2.415845 0.000000 5.402085 2.429602 3.693702 1.395012 2.416135 2.416100 0.000000 4.272828 3.705443 2.419471 2.416035 1.394839 1.394778 2.789931 0.000000 4.272582 3.705365 2.418644 2.416062 1.394881 2.789664 1.394971 2.416000 0.000000 1.594112 6.161639 1.180321 4.779451 2.157269 4.277472 4.277178 3.033669 3.032906 0.000000 6.129252 2.670649 4.564448 2.162222 3.396310 1.087107 3.405856 2.147455 3.876714 5.097381 0.000000 6.129165 2.670554 4.563825 2.162450 3.396520 3.405884 1.087040 3.876913 2.147609 5.096765 4.312000 0.000000 4.278934 4.575517 2.663199 3.396836 2.161785 2.148025 3.877015 1.087134 3.405502 3.154301 2.459858 4.964019 0.000000 4.278588 4.575268 2.661855 3.396732 2.161757 3.876620 2.147975 3.405401 1.087007 3.153043 4.963693 2.459831 4.311000 0.000000 7.709917 1.011159 6.167162 2.107127 4.787123 3.342905 2.635067 4.518079 4.022724 6.717421 3.677599 2.444239 5.460446 4.718685 0.000000 7.710078 1.011303 6.167477 2.107141 4.787188 2.635347 3.342873 4.022834 4.518107 6.717743 2.444366 3.677651 4.718944 5.460318 1.751000 0.000000 3.2714641 0.5427508 0.5279119 -9.94795 -9.90829 -9.90825 -9.90326 -9.90324 -7.69580 -5.71878 -5.71099 -5.70772 -0.93817 -0.84240 -0.77722 -0.73687 -0.68903 -0.67566 -0.57687 -0.57363 -0.50835 -0.48270 -0.47355 -0.41750 -0.41174 -0.40028 -0.39075 -0.38539 -0.35791 -0.35336 -0.34294 -0.31446 -0.27398 -0.24657 -0.23376 -0.22388 -0.17385 -0.06900 -0.04353 -0.01491 -0.01367 0.05288 0.06129 0.09361 0.10550 0.10935 0.15009 0.15152 0.16377 0.16477 0.18589 0.21939 0.23210 0.25315 0.27298 0.27378 0.28559 0.29412 0.30649 0.32711 0.32945 0.35461 0.36145 0.37007 0.37643 0.39138 0.39576 0.41466 0.42783 0.43831 0.44604 0.46473 0.47844 0.48056 0.48546 0.51668 0.54781 0.56941 0.57251 0.61449 0.63381 0.64295 0.65174 0.67609 0.68005 0.74247 0.75416 0.77906 0.80377 0.84026 0.90258 0.92410 0.95413 0.97181 0.99759 1.01606 1.04404 1.13253 1.17132 1.19687 1.31715 1.34539 1.42182 1.47896 5.09198 5.09716 5.18428 7.40507 22.28400 22.45942 22.52725 22.57748 22.63869 22.70132 22.79241 31.48543 31.51258 191.64807 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09300 -14.03760 -14.00628 -9.99633 -9.95027 -9.94795 -9.90829 -9.90825 -9.90326 -9.90324 -7.69580 -5.71878 -5.71099 -5.70772 -0.93817 -0.84240 -0.77722 -0.73687 -0.68903 -0.67566 -0.57687 -0.57363 -0.50835 -0.48270 -0.47355 -0.41750 -0.41174 -0.40028 -0.39075 -0.38539 -0.35791 -0.35336 -0.34294 -0.31446 -0.27398 -0.24657 -0.23376 -0.22388 -0.17385 -0.06900 -0.04353 -0.01491 -0.01367 0.05288 0.06129 0.09361 0.10550 0.10935 0.15009 0.15152 0.16377 0.16477 0.18589 0.21939 0.23210 0.25315 0.27298 0.27378 0.28559 0.29412 0.30649 0.32711 0.32945 0.35461 0.36145 0.37007 0.37643 0.39138 0.39576 0.41466 0.42783 0.43831 0.44604 0.46473 0.47844 0.48056 0.48546 0.51668 0.54781 0.56941 0.57251 0.61449 0.63381 0.64295 0.65174 0.67609 0.68005 0.74247 0.75416 0.77906 0.80377 0.84026 0.90258 0.92410 0.95413 0.97181 0.99759 1.01606 1.04404 1.13253 1.17132 1.19687 1.31715 1.34539 1.42182 1.47896 5.09198 5.09716 5.18428 7.40507 22.28400 22.45942 22.52725 22.57748 22.63869 22.70132 22.79241 31.48543 31.51258 191.64807 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00187 0.00002 0.00000 0.00250 -0.00046 -0.00590 0.02529 0.00001 0.00817 0.00549 -0.00004 -0.00419 -0.00001 0.00320 0.00001 0.01314 -0.00475 0.01479 0.00000 -0.00002 -0.00179 0.00123 0.00000 -0.00019 -0.00010 0.00000 0.00000 -0.00004 0.00035 0.00000 -0.00061 0.00000 -0.00910 -0.01006 -0.00104 0.00000 -0.00089 -0.00001 -0.00129 0.00002 -0.00096 0.00016 0.00001 0.00524 0.00911 -0.00122 -0.00003 0.00756 -0.00211 0.00000 0.00000 -0.00062 0.00002 0.00687 0.00000 -0.00116 -0.00127 0.00000 -0.00388 0.00003 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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 1 S 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 C 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 0.74106 1.22732 0.97795 1.00795 1.09707 0.81308 1.79625 1.80584 1.79390 0.21190 0.20979 0.21242 0.66270 0.79265 0.63181 0.54477 0.84423 0.45422 1.15902 0.83143 0.80862 0.75790 0.96222 0.97921 1.21492 0.22718 0.21130 0.55581 1.15945 0.83059 0.87142 0.67290 0.96070 1.01814 1.06307 -0.12159 0.26702 0.17816 1.17441 0.81409 0.77048 0.28666 0.82644 0.95922 0.79267 -0.05540 -0.25387 0.15939 1.17426 0.81405 0.75691 0.36210 0.80745 0.96155 0.85692 -0.17206 -0.13072 0.19377 1.17428 0.81414 0.74609 0.51546 0.91447 0.92162 0.82105 0.14373 0.09896 0.25507 1.17428 0.81414 0.74610 0.51564 0.91442 0.92161 0.82096 0.14380 0.09909 0.25509 1.17434 0.81406 0.75171 0.52796 0.91721 0.93035 0.78948 0.08221 0.14815 0.23153 1.17434 0.81406 0.75173 0.52795 0.91719 0.93035 0.78941 0.08240 0.14798 0.23161 1.17460 0.81380 0.80944 0.58619 0.85953 0.82071 0.87956 0.11821 0.21240 0.21037 0.51863 0.25250 0.51866 0.25242 0.51707 0.23496 0.51713 0.23484 0.49782 0.19931 0.49776 0.19938 4.1815 0.0003 -0.6219 4.2275 -57.9099 -57.3930 -70.3869 -0.0018 -4.5717 0.0004 3.9867 4.5036 -8.4903 -0.0018 -4.5717 0.0004 148.0604 -0.0047 27.3012 35.9986 -0.0013 -3.0234 21.2091 0.0032 10.2165 0.0031 -2085.9837 -289.3181 -258.9339 0.0083 -171.9383 0.0130 0.0112 -74.6908 0.0004 -393.6591 -433.9266 -102.7001 -0.0071 -44.5188 -0.0048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.471704 0.000000 2.841327 5.630766 0.000000 7.079127 1.392630 4.238137 0.000000 4.223341 4.248580 1.382189 2.855950 0.000000 6.469313 2.452969 3.716066 1.427831 2.453181 0.000000 6.461321 2.451891 3.714246 1.427631 2.453278 2.452561 0.000000 5.098838 3.735713 2.435866 2.462915 1.422780 1.404269 2.826727 0.000000 5.088889 3.734611 2.433167 2.462367 1.422797 2.826277 1.403972 2.453581 0.000000 1.635812 6.836619 1.205856 5.443992 2.588044 4.870769 4.868674 3.530157 3.527422 0.000000 7.231514 2.695740 4.598614 2.189015 3.443411 1.096635 3.449424 2.165828 3.922902 5.689312 0.000000 7.218688 2.694144 4.595913 2.188876 3.443477 3.449482 1.096636 3.923353 2.165624 5.686025 4.361202 0.000000 4.908239 4.623269 2.670502 3.455983 2.178274 2.173445 3.921389 1.094697 3.443209 3.511393 2.497300 5.018001 0.000000 4.889524 4.621902 2.665769 3.455433 2.178059 3.920934 2.173103 3.443059 1.094693 3.506120 5.017545 2.496985 4.343372 0.000000 9.033784 1.015819 6.213851 2.103956 4.849648 3.377143 2.669276 4.561862 4.065155 7.409590 3.708684 2.478786 5.518473 4.782290 0.000000 9.039249 1.015742 6.215858 2.104253 4.850707 2.671402 3.376450 4.067467 4.561450 7.411881 2.481800 3.707111 4.785106 5.517714 1.741873 0.000000 5.4421316 0.4181337 0.3883180 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 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= 2677 LenP2D= 9558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.64D-04 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.125098953948 -777.068477433396 0.056621520551 -777.201272395072 -0.132794961675 -777.257891527627 -0.056619132556 -777.279886522234 -0.021994994606 -777.288966722652 -0.009080200418 -777.289529897390 -0.000563174738 -777.289579849571 -0.000049952182 -777.289587209699 -0.000007360128 -777.289525429098 0.000061780602 -777.289525027289 0.000000401809 -777.289525658638 -0.000000631349 -777.289525638607 0.000000020031 -777.289525735368 -0.000000096761 -777.289525738435 -0.000000003066 -777.289525738542 -0.000000000107 -777.289525738540 0.000000000002 -777.289525738544 -0.000000000004 -777.289525739 18 7.751277663062e+02 -2.867889645315e+03 7.959056230955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382431. 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. 1.64514305e+00 1.27642285e-04 -2.44662877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.013948723 -0.000013958 -0.014294487 -0.011706592 0.000163714 0.003441702 0.039863047 0.000059626 0.071490912 0.038608332 -0.000148393 -0.010830955 0.043891387 -0.000108668 0.016825092 -0.005656264 0.014385040 0.000998502 -0.005873304 -0.014216007 0.001059765 0.002228639 0.010749595 0.000557672 0.002539103 -0.010686295 0.000483958 -0.095935073 0.000028095 -0.069084504 0.003560568 0.004745246 -0.001090051 0.003585739 -0.004775287 -0.001101638 -0.004065249 0.003671776 0.001748914 -0.004122064 -0.003737718 0.001762015 0.003539360 -0.001558750 -0.000990712 0.003491094 0.001441981 -0.000976183 0.095935073 0.023243465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.332883151467 -777.332884111524 -0.000000960057 -777.332882916789 0.000001194735 -777.332884511929 -0.000001595140 -777.332831225587 0.000053286342 -777.332831424377 -0.000000198791 -777.332831186777 0.000000237600 -777.332831459250 -0.000000272473 -777.332831462768 -0.000000003518 -777.332831462991 -0.000000000223 -777.332831462999 -0.000000000008 -777.332831463001 -0.000000000003 -777.332831463 12 7.743889936682e+02 -2.820257693467e+03 7.725464925975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27377299. 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.067867 -14.041149 -14.024217 -9.989552 -9.967687 -9.965402 -9.921733 -9.921632 -9.916767 -9.916698 -7.669385 -5.693470 -5.682638 -5.682592 -0.889826 -0.856722 -0.781381 -0.716918 -0.692055 -0.679771 -0.602926 -0.576135 -0.519017 -0.491406 -0.488803 -0.417187 -0.407326 -0.389452 -0.387142 -0.379541 -0.364617 -0.349236 -0.348711 -0.315101 -0.288406 -0.240129 -0.223695 -0.209786 -0.175588 -0.056819 -0.049782 -0.017525 0.021822 0.041802 0.049637 0.087905 0.092155 0.105553 0.131070 0.140024 0.146019 0.148697 0.182765 0.210596 0.213664 0.251400 0.259064 0.265407 0.286250 0.295409 0.297080 0.314470 0.321280 0.343936 0.350732 0.354151 0.371627 0.380918 0.385092 0.400986 0.408408 0.417829 0.422189 0.430015 0.454388 0.469831 0.479408 0.504953 0.583360 0.584389 0.593056 0.606173 0.631253 0.636515 0.641896 0.678202 0.703319 0.711301 0.781662 0.799288 0.855411 0.887465 0.898620 0.916583 0.938553 0.963149 0.986099 1.032607 1.124072 1.157344 1.164808 1.240861 1.309795 1.316876 1.406014 1.462577 5.119004 5.119471 5.193310 7.416782 22.271989 22.403128 22.513879 22.560587 22.607956 22.681535 22.753252 31.467856 31.498812 191.653695 121.096099 22.042007 22.046970 15.954402 15.958036 15.957592 15.954857 15.955264 15.955021 15.955484 18.391865 17.449310 17.467921 17.467953 2.150460 1.857028 1.665540 1.973065 1.602933 2.118806 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0.36074 -0.34706 -0.28658 0.01092 0.01140 0.33030 1.71008 -1.89710 0.16128 -1.20412 0.22122 -0.44417 0.10495 0.19612 1.10931 0.08027 0.28979 0.33064 0.38503 -0.02339 0.05448 0.30517 0.34366 -0.44591 -0.00093 0.00675 -0.00507 -0.06911 -0.01460 -0.00564 -0.03433 0.01228 0.02542 -0.01270 -0.00577 -0.02048 0.00535 -0.01365 1 S 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 C 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 1 S 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 C 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 0.74107 1.22732 0.97801 1.00817 1.09368 0.81855 1.78755 1.80388 1.80376 0.21378 0.21046 0.21056 0.54841 0.76178 0.75911 0.26707 0.83282 0.83157 1.15902 0.83142 0.81052 0.75693 0.94983 0.98330 1.22369 0.19153 0.22158 0.56393 1.15905 0.83120 0.83807 0.51409 1.01450 1.07172 1.04280 -0.44782 0.33875 0.32968 1.17444 0.81414 0.76998 0.31128 0.82929 0.94820 0.77678 -0.06692 -0.24220 0.18106 1.17426 0.81431 0.75627 0.27745 0.79214 0.94757 0.87512 -0.12193 -0.21632 0.21413 1.17432 0.81417 0.74557 0.53133 0.91416 0.90869 0.80984 0.12807 0.08671 0.26764 1.17432 0.81417 0.74558 0.53140 0.91431 0.90879 0.80979 0.12805 0.08703 0.26761 1.17439 0.81408 0.75531 0.54322 0.92238 0.92404 0.76365 0.08909 0.14172 0.23973 1.17439 0.81408 0.75534 0.54328 0.92264 0.92396 0.76351 0.08982 0.14126 0.23963 1.17450 0.81435 0.79352 0.78242 0.99186 0.76092 0.80138 0.22606 0.22177 0.21912 0.51432 0.26029 0.51433 0.26027 0.51312 0.23627 0.51313 0.23619 0.49469 0.19463 0.49472 0.19465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.102442 -0.691743 0.307966 0.503933 0.486992 -0.380507 -0.381052 -0.367600 -0.367908 -0.785910 0.225394 0.225394 0.250613 0.250677 0.310677 0.310633 0.00000 2.78379094e+00 2.16922468e-03 -1.47096492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0757 0.0055 -0.3739 7.0856 -65.5432 -57.2536 -70.0997 -0.0290 -0.4425 0.0519 -1.2444 7.0453 -5.8009 -0.0290 -0.4425 0.0519 275.5365 0.3924 -0.8492 50.8401 0.1303 -10.6772 30.2777 0.1073 -1.5882 0.0927 -3183.4644 -295.1636 -87.1341 -2.1258 67.2164 -2.7065 -0.1140 83.2541 -0.4067 -550.3408 -589.0409 -77.5722 0.2640 22.5474 -0.9377 0 -777.3328315 5.251E-9 4.917E-4 -0.9251868,5.2379921,-4.3128054,-0.021589,-0.3289612,0.0385765 C01 [X(C7H6N2S1)] 2.7837909 0.0021692 -0.1470965 @ 0.000095958 0.000344297 0.001035237 0.000538874 0.000020439 -0.000021845 0.001000149 0.000541271 0.000663473 -0.000948590 0.000059006 -0.000027133 -0.000950659 -0.000124551 0.000725821 0.000220023 -0.000206887 0.000051602 0.000188879 0.000116328 0.000006172 0.000358160 -0.000267456 -0.000265576 0.000411791 0.000163063 -0.000221718 -0.000692723 -0.000722833 -0.002069938 -0.000073175 -0.000075271 0.000046167 -0.000068794 0.000076048 0.000048729 0.000089297 -0.000043850 0.000022283 0.000077596 0.000049636 0.000012890 -0.000130412 -0.000014268 0.000010491 -0.000116373 0.000085027 -0.000016656 144.1533 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000084829 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9660.inp" -scrdir="/scratch/" chk=000084829-Freq.chk nprocshared=8 mem=21GB #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 000084829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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| 0.002075 0.000492 0.065314 0.012638 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.702476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.9893860272 120 276 120 39 39 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 0 144.1533 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.471704 0.000000 2.841327 5.630765 0.000000 7.079126 1.392630 4.238137 0.000000 4.223340 4.248580 1.382188 2.855951 0.000000 6.469313 2.452968 3.716066 1.427831 2.453181 0.000000 6.461321 2.451891 3.714245 1.427631 2.453278 2.452561 0.000000 5.098838 3.735713 2.435866 2.462914 1.422781 1.404268 2.826726 0.000000 5.088889 3.734610 2.433167 2.462367 1.422798 2.826277 1.403971 2.453581 0.000000 1.635812 6.836619 1.205857 5.443992 2.588044 4.870769 4.868674 3.530158 3.527422 0.000000 7.231513 2.695740 4.598613 2.189015 3.443411 1.096635 3.449424 2.165827 3.922903 5.689312 0.000000 7.218688 2.694144 4.595912 2.188876 3.443477 3.449482 1.096636 3.923353 2.165624 5.686025 4.361203 0.000000 4.908238 4.623269 2.670502 3.455983 2.178274 2.173446 3.921389 1.094697 3.443210 3.511392 2.497300 5.018001 0.000000 4.889525 4.621902 2.665770 3.455433 2.178060 3.920934 2.173103 3.443060 1.094693 3.506121 5.017546 2.496985 4.343373 0.000000 9.033784 1.015819 6.213851 2.103957 4.849649 3.377143 2.669276 4.561862 4.065155 7.409590 3.708685 2.478786 5.518474 4.782290 0.000000 9.039248 1.015742 6.215857 2.104253 4.850707 2.671402 3.376450 4.067466 4.561450 7.411881 2.481800 3.707111 4.785106 5.517714 1.741874 0.000000 C7H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:6,7,8,9,10,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:16S1NN2C3C3C3C3C3C3C2HHHHHH/rB:;;s2;s3;s4;s4;s5s6;s5s7;s1s3;s6;s7;s8;s9;s2;s2;/rC:;;;;;;;;;;;;;;;; 5.4421310 0.4181337 0.3883180 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= 2677 LenP2D= 9558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.64D-04 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.202138199491 -777.196681275590 0.005456923901 -777.266094846512 -0.069413570922 -777.080204278959 0.185890567553 -777.317768379435 -0.237564100476 -777.331253697065 -0.013485317629 -777.332772774451 -0.001519077386 -777.332851072404 -0.000078297953 -777.332863480472 -0.000012408068 -777.332864260623 -0.000000780151 -777.332823881940 0.000040378683 -777.332823974450 -0.000000092510 -777.332823836206 0.000000138243 -777.332824084208 -0.000000248001 -777.332824104413 -0.000000020205 -777.332824104676 -0.000000000262 -777.332824104764 -0.000000000089 -777.332824104774 -0.000000000010 -777.332824105 18 7.743890247442e+02 -2.820257804098e+03 7.725465692215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27377735. IVT= 63658 IEndB= 63658 NGot= 2818572288 MDV= 2792151201 LenX= 2792151201 LenY= 2792136360 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27365175. 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= 6.19D-15 1.96D-09 XBig12= 9.27D+02 2.65D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 3.23D+02 5.91D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 2.46D+00 2.79D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 4.42D-03 1.46D-02. 40 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 3.51D-06 3.64D-04. 9 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 1.04D-09 8.03D-06. 1 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 2.09D-13 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.691 0.156 84.796 0.284 0.007 39.830 562.466 0.609 165.580 1.336 0.021 54.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.500S 2017-06-24T15:58:50.000+02:00 -88.06787 -14.04115 -14.02421 -9.98955 -9.96768 -9.96540 -9.92173 -9.92163 -9.91677 -9.91670 -7.66938 -5.69347 -5.68264 -5.68259 -0.88983 -0.85672 -0.78138 -0.71692 -0.69205 -0.67977 -0.60292 -0.57613 -0.51902 -0.49140 -0.48880 -0.41719 -0.40732 -0.38945 -0.38714 -0.37954 -0.36462 -0.34924 -0.34871 -0.31510 -0.28840 -0.24013 -0.22369 -0.20979 -0.17559 -0.05682 -0.04978 -0.01753 0.02182 0.04180 0.04964 0.08791 0.09216 0.10555 0.13107 0.14003 0.14602 0.14870 0.18278 0.21060 0.21366 0.25142 0.25907 0.26543 0.28626 0.29541 0.29708 0.31447 0.32129 0.34394 0.35074 0.35417 0.37163 0.38091 0.38511 0.40099 0.40841 0.41787 0.42219 0.43000 0.45440 0.46983 0.47943 0.50495 0.58336 0.58439 0.59304 0.60617 0.63126 0.63652 0.64191 0.67819 0.70331 0.71132 0.78166 0.79929 0.85541 0.88746 0.89863 0.91658 0.93856 0.96315 0.98612 1.03261 1.12408 1.15736 1.16481 1.24086 1.30981 1.31689 1.40602 1.46259 5.11900 5.11947 5.19331 7.41678 22.27199 22.40313 22.51388 22.56059 22.60796 22.68154 22.75325 31.46786 31.49881 191.65370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.102440 -0.691790 0.307940 0.503974 0.487033 -0.380511 -0.381056 -0.367607 -0.367921 -0.785905 0.225400 0.225398 0.250616 0.250682 0.310675 0.310632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C 0.102440 -0.070483 0.307940 0.503974 0.487033 -0.155111 -0.155658 -0.116990 -0.117239 -0.785905 0.00000 2.78761230e+00 -2.56215807e-03 -7.38490537e-03 2.46690812e+02 1.56144699e-01 8.47956618e+01 2.84462104e-01 6.93824236e-03 3.98299051e+01 -9.0098 -5.0117 -0.0020 -0.0017 0.0034 13.6017 27.4196 57.1076 170.2457 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 27.3555 57.1026 170.2454 321.6909 325.7075 347.5336 371.9799 381.7387 392.1687 408.4309 428.4626 447.2659 516.6922 602.9766 639.1364 718.7232 807.2085 811.8711 826.8361 896.9704 941.5231 950.2180 995.2304 1015.9501 1126.6003 1180.8841 1260.2197 1304.3990 1326.1568 1368.3793 1447.2116 1510.9997 1564.5023 1631.4879 1647.9860 2195.5439 3125.4506 3128.2252 3160.5932 3165.0484 3565.5284 3704.2315 8.1153 7.3893 6.0058 4.3796 9.9949 4.4610 1.0324 1.3678 5.5774 2.8529 10.1890 5.4576 2.3381 7.3717 6.8723 3.4986 1.2579 5.2860 1.7833 8.5603 1.3740 1.3452 2.6600 1.4409 1.2150 1.1102 2.9977 1.3604 3.8711 4.1860 3.9800 3.1610 6.8546 2.9500 1.4736 12.8804 1.0893 1.0889 1.0955 1.0967 1.0452 1.1039 0.0036 0.0142 0.1026 0.2670 0.6247 0.3175 0.0842 0.1174 0.5054 0.2804 1.1021 0.6433 0.3678 1.5791 1.6540 1.0648 0.4829 2.0528 0.7183 4.0579 0.7176 0.7156 1.5523 0.8762 0.9086 0.9122 2.8050 1.3637 4.0112 4.6180 4.9113 4.2521 9.8852 4.6263 2.3580 36.5817 6.2695 6.2784 6.4476 6.4727 7.8287 8.9246 0.1970 0.6696 1.7495 0.3047 1.2388 27.5090 0.6347 299.1978 1.3418 0.0106 3.5513 2.4001 22.8689 46.9849 0.2795 0.0004 0.0010 0.5760 99.6589 37.5907 0.4996 0.0002 0.6393 0.1473 19.3379 32.6283 0.2526 0.4821 95.0160 4.9110 2.0182 194.4365 0.9649 28.0786 339.7418 1039.7883 9.8683 32.2446 13.6006 0.0022 122.8103 23.5387 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.27 0.00 0.00 0.23 0.00 0.00 -0.39 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 -0.14 0.00 -0.01 0.14 0.00 0.01 -0.13 -0.16 -0.01 0.14 -0.16 0.01 0.00 -0.07 0.00 -0.24 0.06 -0.01 0.24 0.06 0.01 -0.24 -0.22 -0.01 0.24 -0.22 0.01 0.10 0.29 0.00 -0.10 0.29 0.00 -0.01 0.00 0.24 0.00 0.00 0.35 0.00 0.00 -0.30 0.00 0.00 0.10 0.00 0.00 -0.26 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.27 0.00 0.00 -0.28 0.01 0.00 0.45 0.01 0.00 0.45 0.01 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 0.35 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 -0.30 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.44 0.00 0.00 0.44 0.04 -0.04 0.00 -0.03 0.26 0.00 0.02 0.22 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