Gaussian 09 GINC-KIMIK2019 CBGUSER 000251763 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.11599999999999 0 1 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29824.inp" -scrdir="/scratch/" chk=000251763.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 000251763 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 4 5 6 6 6 7 7 4 5 9 12 9 7 8 8 10 11 8 9 1.6937 1.7108 1.3613 1.0031 1.2174 1.3192 1.3419 1.3691 1.0163 1.0063 1.5068 1.4723 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 4 9 1 1 8 8 10 4 4 8 5 5 6 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 5 12 7 8 10 11 11 8 9 9 6 7 7 3 7 7 96.8847 111.7069 108.9964 108.0679 120.278 120.3465 119.3755 113.4692 125.5937 120.9372 124.3434 112.5818 123.0748 120.4791 113.3982 126.1227 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 5 4 12 12 1 1 1 1 10 10 11 11 4 4 9 9 4 4 8 8 1 1 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 4 5 9 9 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 7 8 3 7 8 9 6 7 5 7 5 7 5 6 5 6 2 3 2 3 -0.0008 0.0003 0.0017 -179.993 0.0011 -179.9988 -179.9932 0.0003 179.9877 -0.005 -0.0174 179.9898 -0.0009 179.9926 179.9989 -0.0075 0.0527 -179.9416 -179.9472 0.0585 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 58 100 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1966 LenP2D= 7132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.51D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01133 0.01194 0.01371 0.01567 0.01600 0.02064 0.02100 0.02102 0.02203 0.14760 0.16000 0.16123 0.17477 0.24782 0.25000 0.25259 0.26197 0.27310 0.32341 0.35098 0.35743 0.44337 0.46577 0.46653 0.47718 0.48321 0.52063 0.54800 0.58069 0.89176 RFO step: Lambda=-3.07149076D-06. 1 2 3 0.00232883 0.00000918 0.00000000 0.00000877 0.00000498 0.00000498 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.35598 3.39616 2.61418 1.88251 2.39390 2.55254 2.57192 2.58525 1.93475 1.92142 2.80395 2.78896 1.67326 1.90036 1.86192 1.85665 2.06224 2.08700 2.13395 2.02759 2.12725 2.12834 2.13132 2.00536 2.14651 2.13395 1.99769 2.15155 -0.00020 0.00016 -0.00135 -3.14015 0.00018 -3.14156 3.14135 -0.00009 -3.14136 0.00007 0.00009 3.14152 -0.00006 -3.14150 -3.14151 0.00024 -0.00108 -3.13984 3.14036 0.00160 0.00007 -0.00002 -0.00045 0.00005 -0.00090 -0.00049 -0.00031 0.00000 -0.00013 -0.00001 -0.00009 0.00023 0.00010 0.00024 -0.00016 -0.00025 0.00005 0.00005 -0.00010 0.00011 0.00009 -0.00020 0.00002 0.00020 -0.00022 0.00008 0.00010 -0.00017 0.00002 -0.00001 0.00008 -0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00010 0.00008 -0.00010 -0.00007 -0.00008 -0.00014 0.00001 -0.00011 -0.00010 -0.00006 0.00001 -0.00002 -0.00001 0.00018 0.00003 0.00011 0.00005 -0.00005 -0.00008 0.00003 0.00002 -0.00005 -0.00001 -0.00016 0.00016 -0.00013 0.00002 0.00011 -0.00005 -0.00010 0.00015 -0.00001 0.00001 -0.00010 0.00010 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00012 -0.00009 0.00011 0.00023 -0.00002 -0.00136 0.00012 -0.00126 -0.00109 -0.00068 0.00010 -0.00035 -0.00010 -0.00016 0.00067 0.00068 0.00156 -0.00075 -0.00105 0.00046 0.00033 -0.00079 0.00036 0.00010 -0.00046 -0.00005 0.00077 -0.00071 0.00028 0.00016 -0.00041 0.00082 -0.00077 0.00559 -0.00595 -0.00066 -0.00009 0.00113 0.00053 -0.00128 -0.00063 -0.00034 0.00031 0.00009 -0.00053 -0.00048 -0.00110 0.00446 -0.00721 0.00506 -0.00661 0.00016 -0.00011 -0.00151 0.00013 -0.00137 -0.00119 -0.00074 0.00011 -0.00037 -0.00011 0.00002 0.00070 0.00079 0.00161 -0.00080 -0.00113 0.00049 0.00036 -0.00085 0.00035 -0.00005 -0.00030 -0.00018 0.00079 -0.00061 0.00021 0.00005 -0.00028 0.00081 -0.00076 0.00550 -0.00585 -0.00064 -0.00008 0.00112 0.00052 -0.00126 -0.00062 -0.00034 0.00031 0.00008 -0.00052 -0.00048 -0.00109 0.00438 -0.00709 0.00497 -0.00650 3.35615 3.39605 2.61268 1.88264 2.39253 2.55135 2.57119 2.58536 1.93438 1.92130 2.80397 2.78966 1.67405 1.90196 1.86112 1.85552 2.06273 2.08736 2.13310 2.02794 2.12720 2.12804 2.13114 2.00615 2.14590 2.13416 1.99773 2.15126 0.00061 -0.00060 0.00415 3.13719 -0.00046 3.14155 -3.14071 0.00043 3.14056 -0.00054 -0.00025 -3.14136 0.00002 3.14116 3.14119 -0.00085 0.00330 3.13625 -3.13785 -0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000897 0.000196 0.007969 0.002329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.754367e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 4 5 6 6 6 7 7 4 5 9 12 9 7 8 8 10 11 8 9 1.7759 1.7972 1.3834 0.9962 1.2668 1.3507 1.361 1.3681 1.0238 1.0168 1.4838 1.4759 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 9 1 1 8 8 10 4 4 8 5 5 6 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 5 12 7 8 10 11 11 8 9 9 6 7 7 3 7 7 95.8708 108.8824 106.6804 106.378 118.1575 119.5764 122.2661 116.1724 121.8826 121.9449 122.1157 114.8984 122.9859 122.2663 114.459 123.2745 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 4 12 12 1 1 1 1 10 10 11 11 4 4 9 9 4 4 8 1 1 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 4 5 9 9 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 7 8 3 7 8 9 6 7 5 7 5 7 5 6 5 6 2 3 2 -0.0112 0.0094 -0.0774 180.0828 0.0102 180.0018 -180.0138 -0.0051 180.0134 0.0041 0.0051 -180.0043 -0.0036 180.0052 180.0048 0.0136 -0.0617 180.1004 -180.0706 -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 = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.453101 0.000000 4.843202 2.239750 0.000000 1.693698 2.786324 3.602181 0.000000 1.710841 4.737352 4.293783 2.547603 0.000000 3.820525 4.360890 2.821778 3.644398 2.397567 0.000000 2.462396 2.369137 2.400602 1.319175 2.371495 2.529143 0.000000 2.480286 3.772414 2.980652 2.365119 1.341926 1.369141 1.506767 0.000000 3.907862 1.361346 1.217376 2.483697 3.739263 3.013073 1.472296 2.592095 0.000000 4.538086 4.023660 2.106325 4.007895 3.302237 1.016251 2.731094 2.076146 2.675230 0.000000 4.283597 5.365597 3.767268 4.433468 2.645465 1.006283 3.439527 2.068648 4.019323 1.746036 0.000000 5.443151 1.003057 2.352739 3.786193 5.617978 4.918006 3.252895 4.547132 1.967097 4.395752 5.918449 0.000000 2.4558072 1.1824501 0.7981486 -14.02941 -10.06382 -10.01066 -9.98159 -7.77636 -5.79995 -5.79311 -5.78655 -1.05822 -0.96904 -0.96552 -0.87349 -0.82444 -0.72495 -0.63935 -0.59053 -0.55564 -0.50129 -0.48042 -0.46418 -0.44328 -0.43207 -0.40123 -0.37017 -0.35124 -0.32736 -0.29628 -0.29127 -0.28148 -0.26480 -0.24899 -0.21314 -0.11769 -0.04702 -0.03940 0.01395 0.02439 0.04355 0.07871 0.11844 0.14692 0.16813 0.19295 0.21940 0.24236 0.26122 0.27077 0.28935 0.31542 0.33612 0.36297 0.37592 0.39039 0.39992 0.42725 0.44711 0.46635 0.47412 0.48175 0.49463 0.50926 0.52041 0.54229 0.56958 0.57660 0.58775 0.62361 0.64566 0.69085 0.69287 0.71447 0.74273 0.77685 0.79791 0.83600 0.88279 0.95467 0.98141 1.03095 1.07177 1.10828 1.27117 1.33597 1.43325 1.55286 1.69460 5.01671 5.07613 5.11161 7.24289 22.25909 22.50781 22.59560 31.42860 31.46788 31.51878 41.44354 41.51797 191.46952 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 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 -88.17470 -18.82333 -18.78911 -14.05401 -14.03070 -14.02941 -10.06382 -10.01066 -9.98159 -7.77636 -5.79995 -5.79311 -5.78655 -1.05822 -0.96904 -0.96552 -0.87349 -0.82444 -0.72495 -0.63935 -0.59053 -0.55564 -0.50129 -0.48042 -0.46418 -0.44328 -0.43207 -0.40123 -0.37017 -0.35124 -0.32736 -0.29628 -0.29127 -0.28148 -0.26480 -0.24899 -0.21314 -0.11769 -0.04702 -0.03940 0.01395 0.02439 0.04355 0.07871 0.11844 0.14692 0.16813 0.19295 0.21940 0.24236 0.26122 0.27077 0.28935 0.31542 0.33612 0.36297 0.37592 0.39039 0.39992 0.42725 0.44711 0.46635 0.47412 0.48175 0.49463 0.50926 0.52041 0.54229 0.56958 0.57660 0.58775 0.62361 0.64566 0.69085 0.69287 0.71447 0.74273 0.77685 0.79791 0.83600 0.88279 0.95467 0.98141 1.03095 1.07177 1.10828 1.27117 1.33597 1.43325 1.55286 1.69460 5.01671 5.07613 5.11161 7.24289 22.25909 22.50781 22.59560 31.42860 31.46788 31.51878 41.44354 41.51797 191.46952 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00007 0.00194 0.00000 0.00047 0.00014 0.01402 -0.00493 0.00706 0.01926 0.01526 -0.00983 0.00332 -0.00465 0.00147 -0.00413 0.00000 -0.00391 0.00000 0.01246 0.00690 0.00000 0.00000 -0.00563 0.00000 0.00168 -0.00009 0.00000 0.00000 0.00000 -0.00039 0.01372 -0.00244 0.00000 -0.00367 -0.00106 -0.00522 0.00478 0.00402 -0.00096 0.00000 0.00128 -0.00723 0.00331 0.00000 -0.00655 -0.00448 0.00000 0.00495 0.00950 0.00406 0.00035 0.00628 0.00353 0.00000 -0.00086 -0.00667 0.00001 0.00000 0.00000 0.00031 -0.00125 -0.00076 0.00000 -0.00452 -0.01921 -0.00718 0.00488 0.00003 0.00413 0.00305 -0.00137 -0.00202 0.00325 -0.00119 -0.00249 -0.00170 0.00064 -0.00670 0.00260 0.00046 0.00230 0.00000 0.00400 -0.00092 0.10867 -0.00042 0.00030 0.00024 -0.00019 0.00028 0.00014 -0.00001 0.00023 -1.52038 0.67075 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.32338 0.00021 0.00553 0.00000 0.00142 0.00041 0.04178 -0.01472 0.02108 0.05772 0.04581 -0.02958 0.00998 -0.01401 0.00444 -0.01244 0.00001 -0.01180 0.00000 0.03768 0.02089 0.00000 0.00001 -0.01695 0.00001 0.00503 -0.00026 0.00000 0.00000 0.00000 -0.00119 0.04185 -0.00742 -0.00001 -0.01127 -0.00320 -0.01564 0.01448 0.01174 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-0.38373 -0.23457 0.00041 0.12079 0.04563 -0.70386 0.08764 -0.00219 -1.06057 -1.13945 -0.98017 -0.15106 0.88834 -0.75185 -0.48688 -0.32124 -0.14549 -0.10176 -0.06529 -0.21026 0.32624 0.00001 0.00543 0.00844 -0.08099 -0.01836 -0.06659 -0.06584 -0.00611 -0.00965 -0.00258 -0.00324 0.00097 -0.01630 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74121 1.22709 0.98023 1.00535 1.15059 0.79363 1.79276 1.79184 1.80767 0.21109 0.21129 0.20883 0.63777 0.62604 0.82491 0.29872 0.28150 0.79900 1.13232 0.85940 0.95421 0.87880 1.01921 1.17973 1.26261 0.22264 0.37421 0.50123 1.13243 0.85926 0.96959 0.84396 1.25813 1.11952 1.03753 0.39750 0.25128 0.38000 1.16001 0.82996 0.90031 0.91432 0.90357 1.11077 0.83919 0.09719 0.28258 0.31560 1.15994 0.83011 0.89054 0.89630 1.04973 0.88179 0.94067 0.28253 0.14111 0.36955 1.15901 0.83141 0.81884 0.72387 1.01907 0.94758 1.20275 0.21645 0.17016 0.52729 1.17429 0.81410 0.76767 0.35341 0.89856 0.85629 0.85905 0.02605 0.06854 0.23095 1.17444 0.81418 0.78155 0.22640 0.86840 0.87533 0.80322 0.07237 0.02407 0.18215 1.17452 0.81399 0.81000 0.14925 0.90998 0.83051 0.75408 0.11594 0.07518 0.15373 0.47685 0.14942 0.49371 0.17575 0.46633 0.14450 1.3017 -1.7237 0.0016 2.1600 -54.5635 -56.2431 -58.6351 1.6650 0.0035 -0.0050 1.9170 0.2374 -2.1545 1.6650 0.0035 -0.0050 91.0754 -60.1975 0.0085 -0.9872 16.4622 0.0142 16.8080 -5.5704 0.0125 -0.0040 -914.8268 -499.2789 -58.0750 93.1428 0.0390 68.3184 -0.0175 -0.0094 0.0096 -258.9126 -183.5320 -112.3918 -0.0124 -0.0088 16.3321 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.512989 0.000000 4.916432 2.321544 0.000000 1.775911 2.764345 3.631259 0.000000 1.797170 4.799813 4.306810 2.652657 0.000000 3.878883 4.381704 2.778122 3.680449 2.388224 0.000000 2.521002 2.404682 2.415457 1.350747 2.398826 2.506688 0.000000 2.541955 3.791001 2.962716 2.407106 1.361004 1.368053 1.483787 0.000000 3.962069 1.383365 1.266795 2.471543 3.773164 3.011305 1.475854 2.587873 0.000000 4.581218 4.006654 2.016476 4.004348 3.294537 1.023827 2.680914 2.059543 2.637068 0.000000 4.328808 5.396045 3.732932 4.475204 2.607322 1.016769 3.420884 2.068462 4.027843 1.787041 0.000000 5.488426 0.996182 2.385510 3.753563 5.645597 4.892220 3.254744 4.527199 1.948857 4.330111 5.904055 0.000000 2.3810035 1.1606759 0.7803003 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1961 LenP2D= 7100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.61D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -827.987269000841 -827.484051932091 0.503217068750 -828.001161129281 -0.517109197190 -828.160957702630 -0.159796573349 -828.243714669949 -0.082756967319 -828.257040307838 -0.013325637889 -828.259427436117 -0.002387128279 -828.260060821250 -0.000633385132 -828.260301823072 -0.000241001822 -828.260309901020 -0.000008077947 -828.260312065963 -0.000002164943 -828.260282306092 0.000029759871 -828.260282178215 0.000000127877 -828.260282310779 -0.000000132564 -828.260282431423 -0.000000120644 -828.260282480221 -0.000000048798 -828.260282481905 -0.000000001683 -828.260282482125 -0.000000000220 -828.260282482152 -0.000000000027 -828.260282482148 0.000000000004 -828.260282482 20 8.259497352834e+02 -2.975521674932e+03 8.105084973761e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12111430e-01 -6.78154567e-01 6.09883864e-04 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 7 7 7 6 6 6 1 1 1 -0.033704593 0.030736947 -0.000005591 0.014033303 0.026673640 0.000021344 0.018888796 -0.068750456 -0.000031476 0.026719519 0.031105080 -0.000002430 -0.013067670 -0.033087699 0.000011835 -0.000325571 0.003703810 0.000010807 -0.002255777 -0.036948164 0.000015306 0.021271946 0.000630125 -0.000019163 -0.019518330 0.049153381 0.000008545 0.005629211 0.003541152 -0.000008326 -0.009141714 -0.005099125 0.000001235 -0.008529118 -0.001658692 -0.000002085 0.068750456 0.021004562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.271598258014 -828.271635094134 -0.000036836120 -828.271621643637 0.000013450497 -828.271637354047 -0.000015710411 -828.271638057897 -0.000000703850 -828.271638116958 -0.000000059061 -828.271638160116 -0.000000043158 -828.271638163941 -0.000000003825 -828.271638164285 -0.000000000344 -828.271638164298 -0.000000000013 -828.271638164297 0.000000000002 -828.271638164 11 8.254103688314e+02 -2.959498001103e+03 8.028770623863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -88.171698 -18.834081 -18.794823 -14.065303 -14.037997 -14.032912 -10.070368 -10.013203 -9.987666 -7.770501 -5.794238 -5.788043 -5.780975 -1.044752 -0.962413 -0.939641 -0.869495 -0.812212 -0.716955 -0.634894 -0.597663 -0.545169 -0.501591 -0.479484 -0.453197 -0.436881 -0.435722 -0.390720 -0.369688 -0.353372 -0.322768 -0.298979 -0.297471 -0.276127 -0.267084 -0.255268 -0.214602 -0.130885 -0.062778 -0.059569 -0.019004 0.022143 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-0.00074 0.02293 -0.05903 0.04332 -0.05452 -0.07270 0.02021 -0.01478 0.04646 -0.00070 0.00002 -0.06690 -0.06582 -0.00009 -0.00013 -0.01986 0.00000 0.03122 0.01143 0.00004 -0.00011 0.00729 0.00047 0.05593 1.31891 0.00893 -0.10029 -0.60334 -0.28957 -0.62247 0.00271 0.49208 -0.00106 -0.60444 -0.39849 -0.16098 0.00138 0.35645 -0.19536 -0.00028 0.01527 -0.50565 0.09870 0.30683 -0.00793 0.09006 -0.25653 -0.00046 0.37535 0.00089 -0.00029 0.12741 0.00091 0.39985 -0.34681 0.00057 -0.04314 0.23481 -0.55184 0.15413 0.00236 -1.01788 -1.15942 -0.99461 -0.30942 0.91718 -0.73738 -0.61164 -0.19820 0.16583 -0.13537 -0.08045 -0.19437 0.33368 0.00005 0.00810 0.00733 -0.08295 -0.02135 0.07548 -0.05946 -0.00753 -0.01373 -0.00172 -0.00767 0.00065 -0.01666 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74124 1.22704 0.98094 1.00514 1.15111 0.81706 1.79158 1.79076 1.80766 0.21155 0.21173 0.20930 0.61693 0.60609 0.81773 0.34095 0.32690 0.82983 1.13238 0.85933 0.95890 0.88849 1.02045 1.15823 1.26385 0.22225 0.37266 0.49992 1.13253 0.85919 0.97244 0.86843 1.26213 1.07732 1.03604 0.42179 0.25695 0.39557 1.16025 0.82975 0.91581 0.94870 0.86366 1.07610 0.82458 0.13145 0.27068 0.31364 1.16015 0.82992 0.90469 0.92192 1.02273 0.83499 0.93511 0.26756 0.17180 0.36772 1.15904 0.83139 0.81905 0.73472 1.01882 0.94445 1.19667 0.22669 0.16965 0.52289 1.17433 0.81408 0.77102 0.34834 0.89390 0.85498 0.85062 0.02438 0.04372 0.23780 1.17445 0.81415 0.78414 0.21373 0.86843 0.87507 0.80039 0.05248 0.01979 0.18629 1.17461 0.81401 0.80871 0.19287 0.89683 0.81458 0.73969 0.11384 0.06363 0.16469 0.47082 0.15110 0.48781 0.17824 0.47117 0.13831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N N C C C H H H 0.516443 -0.376466 -0.282391 -0.334625 -0.416605 -0.623363 -0.013170 0.211073 0.216537 0.378088 0.333953 0.390526 0.00000 5.44451877e-01 -6.45908600e-01 7.07765070e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3839 -1.6417 0.0018 2.1472 -54.7791 -56.6318 -59.1653 1.9133 -0.0024 -0.0069 2.0796 0.2269 -2.3065 1.9133 -0.0024 -0.0069 91.9250 -59.6069 -0.0083 -1.3809 16.0902 -0.0085 17.6140 -6.0197 -0.0035 -0.0116 -934.5037 -519.3278 -59.1096 95.9441 -0.1273 72.6999 -0.0212 -0.0631 -0.0031 -266.6447 -188.4201 -115.9023 -0.0349 -0.0198 18.3389 0 -828.2716382 7.373E-9 2.982E-4 1.5461321,0.1687073,-1.7148394,1.4225057,-0.0017869,-0.0051463 C01 [X(C3H3N3O2S1)] 0.5444519 -0.6459086 0.0007078 @ 0.000042512 -0.000098933 -0.000026954 -0.000248200 -0.000544185 0.000092473 -0.000458050 0.000774887 0.000139105 0.000319098 -0.000341723 0.000033441 0.000148874 -0.000222628 0.000005700 0.000170640 0.000113454 0.000007177 -0.000509772 0.000381145 0.000079865 -0.000314912 0.000316086 0.000022697 0.000856281 -0.000396965 -0.000334661 -0.000146077 -0.000045793 -0.000023503 0.000057300 -0.000038601 0.000000443 0.000082306 0.000103256 0.000004216 142.11599999999999 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000251763 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H3N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.11599999999999 0 1 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4207.inp" -scrdir="/scratch/" chk=000251763-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 000251763 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (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| 0.000838 0.000294 0.003028 0.001266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.738519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.9389314980 104 240 104 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.512989 0.000000 4.916432 2.321544 0.000000 1.775910 2.764345 3.631258 0.000000 1.797170 4.799813 4.306810 2.652657 0.000000 3.878883 4.381704 2.778121 3.680449 2.388224 0.000000 2.521002 2.404682 2.415457 1.350747 2.398827 2.506688 0.000000 2.541955 3.791001 2.962716 2.407106 1.361004 1.368053 1.483788 0.000000 3.962069 1.383365 1.266795 2.471543 3.773165 3.011306 1.475853 2.587874 0.000000 4.581218 4.006654 2.016477 4.004348 3.294537 1.023827 2.680914 2.059542 2.637068 0.000000 4.328808 5.396045 3.732932 4.475204 2.607322 1.016769 3.420884 2.068462 4.027843 1.787041 0.000000 5.488426 0.996182 2.385509 3.753563 5.645597 4.892220 3.254744 4.527199 1.948857 4.330111 5.904055 0.000000 C3H3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:7,8,9,6,4,5,2,3,1/CRV:1.3,2.3,3.3,5.2,6.2,8.1/rA:12SOO1N2N2NC3C3C3HHH/rB:;;s1;s1;;s4;s5s6s7;s2s3s7;s6;s6;s2;/rC:;;;;;;;;;;;; 2.3810033 1.1606759 0.7803003 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= 2080 NPrTT= 10637 LenC2= 1961 LenP2D= 7100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.61D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -828.000639954258 -827.337990896529 0.662649057729 -827.824595773094 -0.486604876565 -828.043377297681 -0.218781524587 -828.253714275749 -0.210336978068 -828.257114923606 -0.003400647857 -828.267825381987 -0.010710458381 -828.270874206926 -0.003048824939 -828.271562104809 -0.000687897884 -828.271586516794 -0.000024411984 -828.271592160178 -0.000005643384 -828.271592673282 -0.000000513104 -828.271621418725 -0.000028745443 -828.271621478270 -0.000000059545 -828.271621451114 0.000000027156 -828.271621490786 -0.000000039673 -828.271621494266 -0.000000003479 -828.271621494668 -0.000000000402 -828.271621494701 -0.000000000033 -828.271621494706 -0.000000000005 -828.271621495 20 8.254104361231e+02 -2.959498190375e+03 8.028772012596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15865877. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 5.09D+02 1.76D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 2.59D+02 3.54D+00. 36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 1.30D+00 1.72D-01. 36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 2.60D-03 1.28D-02. 33 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 1.95D-06 1.75D-04. 11 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 3.47D-10 3.52D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 1.12D-13 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 190 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.858 -4.970 87.907 -0.009 -0.005 31.193 295.181 -26.145 218.959 -0.041 -0.039 44.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.800S Thu Feb 8 16:37:59 2018 -88.17170 -18.83408 -18.79481 -14.06530 -14.03798 -14.03291 -10.07037 -10.01320 -9.98767 -7.77050 -5.79424 -5.78804 -5.78097 -1.04475 -0.96241 -0.93964 -0.86950 -0.81221 -0.71695 -0.63489 -0.59766 -0.54517 -0.50159 -0.47948 -0.45320 -0.43688 -0.43572 -0.39072 -0.36968 -0.35337 -0.32277 -0.29898 -0.29747 -0.27613 -0.26708 -0.25526 -0.21460 -0.13088 -0.06278 -0.05957 -0.01900 0.02214 0.03608 0.07159 0.11340 0.13107 0.15601 0.18752 0.21365 0.24343 0.25693 0.26339 0.28182 0.31567 0.33452 0.35779 0.37781 0.38482 0.39267 0.42943 0.43711 0.45357 0.46230 0.46892 0.48066 0.49675 0.51793 0.54170 0.56398 0.56775 0.58173 0.62297 0.64090 0.67976 0.68695 0.71816 0.73740 0.76734 0.79573 0.83087 0.89357 0.95658 0.98214 1.03485 1.06073 1.10562 1.26398 1.33344 1.43067 1.55607 1.68375 5.02375 5.07409 5.10167 7.23468 22.24227 22.50009 22.59647 31.42304 31.45745 31.50877 41.43565 41.50583 191.45446 1-A. 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