Gaussian 09 GINC-KIMIK2031 CBGUSER 000278160 EM64L-G09RevD.01 25-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 156.05649999999997 0 1 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21525.inp" -scrdir="/scratch/" chk=000278160.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 000278160 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 14 14 14 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 5 5 6 6 7 8 9 9 11 13 11 8 8 6 9 7 12 10 10 10 11 1.3714 1.0017 1.2029 1.2092 1.2111 1.3532 1.3653 1.3481 1.0243 1.3682 1.4856 1.4505 1.4809 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 11 6 5 5 7 6 3 3 4 5 5 10 7 7 8 1 1 2 1 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 9 7 12 12 10 4 10 10 10 11 11 8 9 9 2 9 9 111.7461 105.2952 114.7772 122.6442 122.5786 104.7984 127.3225 115.9724 116.7051 107.1748 124.2636 128.5616 123.0684 107.9544 128.9772 121.2372 110.0149 128.7479 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 13 13 9 9 6 6 5 12 6 6 3 3 4 4 5 5 11 11 5 5 10 10 1 1 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 6 6 9 9 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 2 9 7 12 10 11 10 10 8 9 7 9 7 9 7 8 7 8 1 2 1 2 0.0021 179.9971 -0.0113 179.9984 0.0063 -179.996 0.0114 -179.9983 179.9959 -0.0066 -179.9926 0.0104 0.005 -179.992 0.0002 179.9975 -179.9974 -0.0001 -0.0016 179.9929 179.9957 -0.0098 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 63 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2339 LenP2D= 8674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.91D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00559 0.01019 0.01188 0.01345 0.01374 0.01705 0.01947 0.02017 0.02070 0.09867 0.15662 0.15889 0.17532 0.21189 0.24200 0.24868 0.25000 0.25004 0.25170 0.27466 0.30694 0.34665 0.41780 0.43635 0.46770 0.47303 0.49273 0.50628 0.52397 0.54086 0.79677 0.99694 1.02149 RFO step: Lambda=-3.68002462D-05 EMin= 5.59330227D-03 1 2 3 0.00287064 0.00000839 0.00000000 0.00000854 0.00000439 0.00000439 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.64425 1.88265 2.35619 2.42881 2.43330 2.58155 2.60654 2.57445 1.92762 2.58396 2.79282 2.72098 2.81816 1.88889 1.79698 2.04611 2.11990 2.11718 1.78039 2.19081 2.05032 2.04200 1.87802 2.08449 2.32067 2.04552 1.92328 2.31439 2.14326 1.92205 2.21787 -0.00003 -3.14159 0.00002 -3.14159 -0.00009 3.14151 0.00006 -3.14152 3.14150 -0.00011 3.13669 -0.00488 0.00587 -3.13570 0.00013 -3.14148 -3.14146 0.00011 -0.00002 -3.14158 3.14157 0.00002 -0.00035 -0.00022 -0.00079 -0.00075 -0.00091 -0.00050 -0.00006 -0.00077 -0.00002 0.00080 -0.00118 0.00085 0.00045 0.00022 0.00024 0.00041 -0.00014 -0.00027 0.00002 0.00001 -0.00012 0.00012 -0.00026 -0.00023 0.00049 0.00049 -0.00041 -0.00009 -0.00007 -0.00031 0.00038 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00052 0.00051 -0.00054 -0.00055 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 -0.00081 -0.00094 -0.00061 -0.00092 -0.00166 0.00014 -0.00232 -0.00009 0.00296 -0.00612 0.00336 0.00203 0.00180 0.00054 0.00190 -0.00023 -0.00168 -0.00031 -0.00001 -0.00120 0.00132 -0.00087 -0.00139 0.00226 0.00302 -0.00126 -0.00176 -0.00017 -0.00143 0.00159 0.00000 0.00002 -0.00006 -0.00003 0.00013 0.00004 -0.00004 -0.00007 0.00002 0.00012 0.00563 0.00549 -0.00503 -0.00516 -0.00017 -0.00004 -0.00005 0.00007 0.00015 0.00017 0.00003 0.00004 -0.00093 -0.00082 -0.00094 -0.00062 -0.00093 -0.00165 0.00014 -0.00232 -0.00009 0.00295 -0.00609 0.00337 0.00204 0.00180 0.00054 0.00190 -0.00022 -0.00167 -0.00031 -0.00001 -0.00122 0.00129 -0.00087 -0.00138 0.00226 0.00302 -0.00126 -0.00176 -0.00016 -0.00143 0.00159 0.00000 0.00002 -0.00006 -0.00003 0.00013 0.00004 -0.00004 -0.00007 0.00002 0.00012 0.00564 0.00551 -0.00504 -0.00517 -0.00017 -0.00004 -0.00005 0.00007 0.00015 0.00017 0.00003 0.00004 2.64332 1.88183 2.35525 2.42819 2.43236 2.57990 2.60667 2.57213 1.92753 2.58691 2.78673 2.72435 2.82020 1.89069 1.79752 2.04801 2.11967 2.11551 1.78009 2.19079 2.04910 2.04329 1.87715 2.08311 2.32292 2.04854 1.92201 2.31264 2.14310 1.92062 2.21946 -0.00003 -3.14157 -0.00004 3.14156 0.00004 3.14155 0.00002 -3.14158 3.14151 0.00001 -3.14086 0.00063 0.00082 -3.14088 -0.00003 -3.14152 -3.14152 0.00018 0.00013 -3.14142 -3.14158 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001184 0.000401 0.007043 0.002872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840472e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 5 5 6 6 7 8 9 9 11 13 11 8 8 6 9 7 12 10 10 10 11 1.3993 0.9963 1.2468 1.2853 1.2876 1.3661 1.3793 1.3623 1.0201 1.3674 1.4779 1.4399 1.4913 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 11 6 5 5 7 6 3 3 4 5 5 10 7 7 8 1 1 2 1 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 9 7 12 12 10 4 10 10 10 11 11 8 9 9 2 9 9 108.2256 102.9593 117.2333 121.4611 121.3056 102.009 125.524 117.4749 116.9979 107.6029 119.4327 132.9645 117.1995 110.1955 132.605 122.7998 110.1255 127.0748 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 9 9 6 6 5 12 6 6 3 3 4 4 5 5 11 11 5 5 10 1 1 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 11 11 6 6 9 9 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 2 9 7 12 10 11 10 10 8 9 7 9 7 9 7 8 7 8 1 2 1 -0.0016 -179.9998 0.001 180.0003 -0.005 179.9953 0.0036 -179.9957 179.9945 -0.0066 -180.2809 -0.2796 0.3361 -179.6626 0.0076 -179.9936 -179.9926 0.0061 -0.0013 -179.9994 -180.001 -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 = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-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 0 156.05649999999997 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.244696 0.000000 4.372233 2.533159 0.000000 5.794415 4.463904 2.169074 0.000000 2.723660 3.644883 4.221103 4.541166 0.000000 4.043429 4.580709 4.429066 4.072369 1.353194 0.000000 4.568107 4.427807 3.551928 2.777167 2.275462 1.348146 0.000000 4.628617 3.263339 1.209218 1.211120 3.717835 3.586153 2.509390 0.000000 2.337514 2.422766 2.927857 3.679579 1.365327 2.161015 2.280245 2.649916 0.000000 3.744064 3.144085 2.289690 2.300219 2.266671 2.152125 1.368175 1.485608 1.450541 0.000000 1.371410 1.202887 3.001942 4.499111 2.516697 3.595808 3.723369 3.308120 1.480879 2.641042 0.000000 4.801658 5.565731 5.424870 4.859497 2.091801 1.024285 2.086565 4.519485 3.143916 3.136372 4.530116 0.000000 1.001668 2.368351 4.805297 6.466338 3.725027 5.039441 5.501694 5.266480 3.232731 4.569883 1.975348 5.802737 0.000000 1.6000235 1.1153897 0.6572295 -14.16468 -14.10134 -14.09756 -10.06909 -10.02685 -10.00773 -1.20014 -1.09059 -1.05962 -1.03160 -0.97138 -0.88730 -0.83495 -0.72639 -0.68707 -0.59674 -0.57683 -0.54344 -0.53064 -0.50835 -0.50104 -0.47876 -0.45826 -0.43201 -0.42481 -0.36090 -0.33216 -0.31667 -0.30978 -0.29818 -0.29125 -0.29060 -0.28255 -0.26814 -0.23951 -0.14185 -0.11913 -0.06561 0.00056 0.02227 0.02332 0.05290 0.09766 0.11965 0.13742 0.15692 0.16453 0.21153 0.22593 0.23225 0.24501 0.25785 0.28748 0.29695 0.31274 0.32445 0.35033 0.38530 0.40297 0.41837 0.42240 0.43728 0.46220 0.47895 0.49192 0.50406 0.51971 0.53269 0.54846 0.56154 0.57338 0.58942 0.60731 0.62874 0.63226 0.66486 0.68160 0.72134 0.72964 0.73557 0.77146 0.79288 0.81931 0.82977 0.87386 0.95419 0.98539 1.03118 1.05347 1.09452 1.18921 1.27257 1.37884 1.40218 1.55347 1.60412 1.68805 1.79048 22.22982 22.50408 22.59924 31.24544 31.29602 31.44679 31.46234 41.43675 41.46046 41.51893 41.57591 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 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 -18.82419 -18.81516 -18.81500 -18.78706 -14.25031 -14.16468 -14.10134 -14.09756 -10.06909 -10.02685 -10.00773 -1.20014 -1.09059 -1.05962 -1.03160 -0.97138 -0.88730 -0.83495 -0.72639 -0.68707 -0.59674 -0.57683 -0.54344 -0.53064 -0.50835 -0.50104 -0.47876 -0.45826 -0.43201 -0.42481 -0.36090 -0.33216 -0.31667 -0.30978 -0.29818 -0.29125 -0.29060 -0.28255 -0.26814 -0.23951 -0.14185 -0.11913 -0.06561 0.00056 0.02227 0.02332 0.05290 0.09766 0.11965 0.13742 0.15692 0.16453 0.21153 0.22593 0.23225 0.24501 0.25785 0.28748 0.29695 0.31274 0.32445 0.35033 0.38530 0.40297 0.41837 0.42240 0.43728 0.46220 0.47895 0.49192 0.50406 0.51971 0.53269 0.54846 0.56154 0.57338 0.58942 0.60731 0.62874 0.63226 0.66486 0.68160 0.72134 0.72964 0.73557 0.77146 0.79288 0.81931 0.82977 0.87386 0.95419 0.98539 1.03118 1.05347 1.09452 1.18921 1.27257 1.37884 1.40218 1.55347 1.60412 1.68805 1.79048 22.22982 22.50408 22.59924 31.24544 31.29602 31.44679 31.46234 41.43675 41.46046 41.51893 41.57591 0.58053 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00820 -0.07975 -0.00854 -0.10054 0.00972 -0.00867 -0.00534 0.01813 -0.01445 0.00377 -0.00180 0.00000 -0.00534 0.00318 0.00000 -0.00410 0.00000 0.03353 -0.04701 -0.00508 0.00000 0.00000 0.00000 -0.00002 0.00771 0.00445 0.00158 0.00292 0.00000 0.00000 0.00000 0.00369 0.05310 0.00004 -0.00008 -0.00252 0.01790 0.01239 0.02732 0.01450 0.00115 0.00000 0.01717 0.00248 -0.02456 -0.00611 0.00000 0.01126 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 1.13232 0.85941 0.95233 0.88209 1.00029 1.19826 1.26251 0.20817 0.39912 0.50903 1.13249 0.85914 0.98021 0.83774 1.31778 1.08194 1.00110 0.41473 0.17959 0.34690 1.13265 0.85882 0.98993 0.91107 1.30249 1.00676 1.03046 0.34905 0.19615 0.33917 1.13262 0.85888 0.98685 0.90447 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156.05649999999997 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.324390 0.000000 4.649487 2.803257 0.000000 5.989569 4.750920 2.287613 0.000000 2.652950 3.654270 4.346586 4.584548 0.000000 3.992012 4.601196 4.481416 4.012550 1.366099 0.000000 4.598371 4.509725 3.580605 2.688337 2.329277 1.362342 0.000000 4.776869 3.467153 1.285269 1.287645 3.733255 3.523997 2.429259 0.000000 2.370226 2.453676 3.046650 3.754417 1.379320 2.147995 2.302688 2.671796 0.000000 3.785745 3.224853 2.364064 2.360081 2.275307 2.121524 1.367374 1.477897 1.439882 0.000000 1.399278 1.246840 3.250384 4.709897 2.479540 3.573061 3.770127 3.456723 1.491305 2.687790 0.000000 4.721416 5.575962 5.465015 4.760110 2.088375 1.020051 2.083415 4.441055 3.126896 3.101350 4.493216 0.000000 0.996256 2.388455 5.061971 6.664299 3.647137 4.978236 5.514507 5.404885 3.233002 4.588122 1.955122 5.717658 0.000000 1.6337481 1.0279991 0.6309740 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2333 LenP2D= 8601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.93D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -634.183382809873 -633.384892676713 0.798490133160 -633.969924423892 -0.585031747179 -634.077775688647 -0.107851264755 -634.445608510644 -0.367832821996 -634.467038116042 -0.021429605399 -634.515014060807 -0.047975944765 -634.521160592875 -0.006146532068 -634.522369193247 -0.001208600372 -634.522529716317 -0.000160523070 -634.522564331506 -0.000034615190 -634.522565755113 -0.000001423606 -634.522542498675 0.000023256438 -634.522542073018 0.000000425657 -634.522542554776 -0.000000481758 -634.522542584642 -0.000000029867 -634.522542623869 -0.000000039227 -634.522542627101 -0.000000003232 -634.522542627368 -0.000000000267 -634.522542627401 -0.000000000033 -634.522542627398 0.000000000002 -634.522542627 21 6.328517523344e+02 -2.707449066972e+03 8.308746872089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22486383. IVT= 58932 IEndB= 58932 NGot= 939524096 MDV= 917977875 LenX= 917977875 LenY= 917964438 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18031543e+00 1.57818824e+00 1.42959614e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 7 7 7 7 6 6 6 1 1 0.028561054 0.015075900 -0.000007083 -0.017031922 -0.066626531 0.000001997 0.037398389 -0.092545981 0.000006291 -0.102468613 0.023112034 -0.000006610 0.029668920 0.004038065 0.000017334 -0.000241369 -0.012354076 -0.000022967 -0.031470705 -0.006753367 0.000021840 0.043651075 0.069021351 0.000002656 -0.023591273 -0.000019835 -0.000007668 0.024871169 0.020504579 -0.000008380 0.018584745 0.048030221 0.000004969 -0.000159769 -0.004492047 -0.000002948 -0.007771703 0.003009688 0.000000569 0.102468613 0.031970221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.546011829792 -634.546011978555 -0.000000148763 -634.546016147190 -0.000004168635 -634.546010752495 0.000005394694 -634.546016165229 -0.000005412734 -634.546016409608 -0.000000244378 -634.546016430677 -0.000000021069 -634.546016442639 -0.000000011962 -634.546016443039 -0.000000000400 -634.546016443122 -0.000000000083 -634.546016443132 -0.000000000010 -634.546016443 11 6.321193239003e+02 -2.684344604288e+03 8.198239729870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22485386. IVT= 58932 IEndB= 58932 NGot= 939524096 MDV= 917977875 LenX= 917977875 LenY= 917964438 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= 6555 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 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 -18.834935 -18.820862 -18.819573 -18.796273 -14.238561 -14.165799 -14.109875 -14.106921 -10.077366 -10.038387 -10.016530 -1.134792 -1.087931 -1.046096 -0.978195 -0.966090 -0.894972 -0.836077 -0.727045 -0.686630 -0.606279 -0.574587 -0.542011 -0.504478 -0.502376 -0.499949 -0.469805 -0.453977 -0.432542 -0.424823 -0.367788 -0.344314 -0.321148 -0.312708 -0.302409 -0.299742 -0.284723 -0.277994 -0.265249 -0.245281 -0.161151 -0.129428 -0.080709 -0.002627 0.010375 0.018511 0.042057 0.088264 0.094547 0.115133 0.120171 0.140372 0.191266 0.208954 0.214968 0.224885 0.244421 0.257866 0.291296 0.295916 0.318234 0.354099 0.364561 0.398450 0.413409 0.415381 0.431548 0.454464 0.470468 0.494843 0.498526 0.502198 0.509808 0.536614 0.548776 0.567985 0.572827 0.602007 0.622700 0.635328 0.660034 0.671441 0.709699 0.717799 0.744122 0.773027 0.795616 0.808748 0.816248 0.875181 0.954747 0.965787 1.021893 1.048191 1.055749 1.195592 1.282685 1.367047 1.405361 1.555574 1.575715 1.680917 1.726166 22.211735 22.490678 22.596850 31.243372 31.302303 31.434228 31.454921 41.425953 41.435734 41.506053 41.531106 29.115964 29.116328 29.116623 29.116590 22.047132 22.045025 22.046835 22.046780 15.957661 15.953627 15.953676 2.485288 1.974180 2.507489 2.812027 2.855954 2.242327 1.966853 2.141227 1.795357 1.897608 2.232541 1.936477 1.499509 2.024846 2.339788 1.633951 2.644994 2.498134 1.622188 2.369779 2.066944 1.755988 1.748016 2.061386 2.359882 2.494912 2.400351 2.475363 2.700067 2.595329 2.278255 2.409291 2.263575 2.375786 1.679367 2.763236 2.738019 2.794550 2.649005 2.555206 2.391615 2.842662 2.732619 2.132674 1.234033 1.975745 1.866200 2.115180 1.380451 1.922805 1.634459 2.823756 3.067101 2.455676 1.800677 2.195375 2.305737 2.603579 2.056992 2.060955 2.588054 3.011381 2.161327 1.977274 2.005370 2.397670 2.377848 2.313362 2.556635 2.620793 2.361507 2.486042 2.373125 2.573402 2.753023 2.364891 2.548834 2.985201 2.498206 2.615934 2.896110 2.808194 3.173703 2.965577 3.147359 3.888885 3.927809 4.208465 4.889271 4.859097 5.173533 5.343081 57.421197 57.395145 57.390468 80.102091 80.072300 80.041750 80.064284 105.853440 105.851453 105.842272 105.838934 6.321193239003D+02 PT395.500S 2018-03-25T18:20:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C H H -0.403536 -0.151615 -0.116538 -0.139795 0.029443 -0.312044 0.035883 0.073770 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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 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 -18.83493 -18.82086 -18.81957 -18.79627 -14.23856 -14.16580 -14.10987 -14.10692 -10.07737 -10.03839 -10.01653 -1.13479 -1.08793 -1.04610 -0.97819 -0.96609 -0.89497 -0.83608 -0.72705 -0.68663 -0.60628 -0.57459 -0.54201 -0.50448 -0.50238 -0.49995 -0.46981 -0.45398 -0.43254 -0.42482 -0.36779 -0.34431 -0.32115 -0.31271 -0.30241 -0.29974 -0.28472 -0.27799 -0.26525 -0.24528 -0.16115 -0.12943 -0.08071 -0.00263 0.01037 0.01851 0.04206 0.08826 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0.44111 -0.47386 0.13419 -0.00255 -0.00266 0.01119 -0.00056 -0.00027 0.00926 0.00553 -0.02032 -0.01851 0.01207 0.00517 0.00054 0.00006 0.00005 -0.00005 0.00001 0.00069 0.00031 0.00026 -0.00091 0.00067 0.00173 -0.00270 -0.00943 0.00810 -0.00146 0.00639 -0.00048 0.00626 0.00502 -0.03524 0.05399 -0.04536 0.05307 -0.00096 -0.06202 -0.04634 -0.00005 0.00853 0.04722 0.00002 -0.08828 -0.00120 -0.00005 0.00007 0.03319 -0.00015 -0.00004 0.00232 0.01090 0.00939 0.00015 -0.00002 -0.00011 0.02980 -0.00097 1.27694 0.11534 -0.11752 0.38111 -0.30652 0.53090 -0.63557 -0.41780 0.09886 -0.35749 -0.00414 -0.16547 -0.66448 0.37080 -0.00125 0.02877 -0.00036 -0.37076 -0.17711 0.06205 -0.00134 0.42774 -0.18501 0.00466 0.00022 0.00523 0.05284 -0.32532 -0.32682 -0.15126 -0.00060 0.04601 -0.09880 -0.25451 0.00240 0.00069 -0.07133 0.39901 -0.00496 -0.73138 0.04153 0.21281 0.02373 -1.55740 0.57006 -0.37446 1.14957 -0.34162 -0.19432 -0.58754 -0.60615 0.08048 0.23350 -0.04133 0.03550 -0.19002 0.27017 -0.05044 -0.02898 0.07665 -0.04826 -0.03973 0.01685 0.00029 -0.00647 -0.01416 -0.00446 0.00303 0.00099 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 1.13239 0.85934 0.95770 0.89384 0.98946 1.18475 1.26397 0.21458 0.39191 0.50909 1.13258 0.85907 0.98386 0.85894 1.30922 1.05436 0.99716 0.43218 0.19450 0.35773 1.13282 0.85873 0.99897 0.93382 1.32374 0.92793 1.01858 0.39977 0.19893 0.35417 1.13280 0.85876 0.99720 0.93125 0.90484 1.34000 1.02834 0.19366 0.41668 0.35861 1.16018 0.82979 0.92574 0.83665 1.01415 0.91831 0.85762 0.14173 0.02758 0.26088 1.15936 0.83098 0.86186 0.68966 0.90064 1.02543 1.11551 0.14162 0.20963 0.39543 1.16013 0.82987 0.92463 0.80741 1.02486 0.91438 0.86612 0.15069 0.02400 0.25998 1.15964 0.83053 0.89500 0.62582 0.96565 0.97138 0.98129 0.10376 0.10488 0.30515 1.17434 0.81405 0.77204 0.39691 0.89211 0.86087 0.84223 0.01979 -0.05189 0.22572 1.17433 0.81407 0.77691 0.34722 0.87370 0.82028 0.87787 0.04615 -0.02925 0.20879 1.17458 0.81405 0.80630 0.20111 0.82523 0.88518 0.74819 0.10247 0.10432 0.16754 0.48086 0.13271 0.47086 0.13625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C H H -0.397018 -0.179606 -0.147460 -0.162147 0.027382 -0.330116 0.037932 0.056901 0.053843 0.089938 0.171023 0.386436 0.392892 0.00000 1.31792619e+00 1.70321866e+00 2.37965399e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3498 4.3291 0.0060 5.4738 -66.7032 -58.0828 -59.0658 -6.4105 -0.0182 -0.0064 -5.4192 3.2011 2.2181 -6.4105 -0.0182 -0.0064 66.4685 70.5234 -0.0156 0.9689 -27.9262 0.0295 -3.0488 -2.7077 -0.0190 0.0463 -1057.6803 -604.7245 -51.2116 -94.0340 -0.1615 7.8335 -0.0700 0.0061 -0.0302 -332.1604 -192.5749 -131.5670 -0.0261 -0.0350 3.6781 0 -634.5460164 7.867E-9 6.371E-4 -4.0290592,2.3799358,1.6491234,-4.7660568,-0.01353,-0.0047826 C01 [X(C3H2N4O4)] 1.3179262 1.7032187 0.0023797 @ -0.000270382 -0.000371535 -0.000000008 0.000327230 0.000740636 0.000010080 -0.000195232 0.000726004 0.000484994 0.000855614 -0.000290915 0.000503444 -0.000488885 0.000336019 -0.000034018 -0.000078256 -0.000961779 -0.000009032 0.000583192 0.001493677 0.000063978 0.000235860 0.000348286 -0.001402196 0.000647432 0.000177226 0.000054646 -0.001806447 -0.001487023 0.000337783 0.000316505 -0.000938844 0.000002201 -0.000069095 -0.000016407 -0.000010675 -0.000057537 0.000244654 -0.000001198 156.05649999999997 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278160 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H2N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.05649999999997 0 1 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16667.inp" -scrdir="/scratch/" chk=000278160-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278160 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 14 14 14 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 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 (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| 0.001824 0.000638 0.008107 0.004031 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.868267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.8552825336 114 272 114 40 40 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 156.05649999999997 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.324390 0.000000 4.649487 2.803256 0.000000 5.989569 4.750920 2.287614 0.000000 2.652951 3.654271 4.346586 4.584548 0.000000 3.992012 4.601196 4.481415 4.012549 1.366098 0.000000 4.598372 4.509726 3.580605 2.688337 2.329276 1.362341 0.000000 4.776869 3.467152 1.285269 1.287646 3.733255 3.523997 2.429259 0.000000 2.370227 2.453676 3.046650 3.754417 1.379320 2.147995 2.302688 2.671795 0.000000 3.785746 3.224853 2.364064 2.360081 2.275307 2.121523 1.367374 1.477897 1.439882 0.000000 1.399278 1.246841 3.250384 4.709898 2.479540 3.573061 3.770127 3.456722 1.491305 2.687791 0.000000 4.721416 5.575962 5.465015 4.760110 2.088374 1.020052 2.083415 4.441055 3.126896 3.101350 4.493215 0.000000 0.996255 2.388454 5.061971 6.664299 3.647137 4.978235 5.514506 5.404884 3.233002 4.588122 1.955121 5.717658 0.000000 C3H2N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 156.05649999999997 AuxInfo=1/0/N:9,10,11,5,7,6,8,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.2,5.2,9.1,10.1,11.1/rA:13OO1O1O1N2NN2NC3C3C3HH/rB:;;;;s5;s6;s3s4;s5;s7s8s9;s1s2s9;s6;s1;/rC:;;;;;;;;;;;;; 1.6337481 1.0279991 0.6309740 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= 2485 NPrTT= 13440 LenC2= 2333 LenP2D= 8601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.93D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -634.178584349150 -633.226418289402 0.952166059748 -633.802238577388 -0.575820287987 -633.754778551527 0.047460025861 -634.491029200482 -0.736250648955 -634.459984301441 0.031044899041 -634.523642761998 -0.063658460556 -634.545269669090 -0.021626907092 -634.545753172885 -0.000483503795 -634.545970177323 -0.000217004439 -634.546000620342 -0.000030443019 -634.546006542116 -0.000005921774 -634.546008556991 -0.000002014875 -634.546015948383 -0.000007391392 -634.546014950245 0.000000998138 -634.546016021405 -0.000001071160 -634.546016063616 -0.000000042212 -634.546016085498 -0.000000021882 -634.546016087603 -0.000000002105 -634.546016087816 -0.000000000212 -634.546016087865 -0.000000000049 -634.546016087870 -0.000000000005 -634.546016088 22 6.321193156687e+02 -2.684344551510e+03 8.198239372204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22485570. IVT= 59116 IEndB= 59116 NGot= 402653184 MDV= 381106779 LenX= 381106779 LenY= 381093342 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= 6555 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22471796. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.05D-15 2.38D-09 XBig12= 2.72D+02 8.95D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.05D-15 2.38D-09 XBig12= 6.05D+02 8.13D+00. 39 vectors produced by pass 2 Test12= 7.05D-15 2.38D-09 XBig12= 9.62D-01 1.62D-01. 39 vectors produced by pass 3 Test12= 7.05D-15 2.38D-09 XBig12= 2.23D-03 8.69D-03. 39 vectors produced by pass 4 Test12= 7.05D-15 2.38D-09 XBig12= 1.10D-06 2.01D-04. 16 vectors produced by pass 5 Test12= 7.05D-15 2.38D-09 XBig12= 1.25D-10 1.48D-06. 2 vectors produced by pass 6 Test12= 7.05D-15 2.38D-09 XBig12= 3.59D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.537 3.491 92.576 0.010 -0.007 29.677 223.282 29.095 244.626 0.037 -0.005 43.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273S 2018-03-25T18:21:35.000+02:00 -18.83494 -18.82085 -18.81957 -18.79628 -14.23856 -14.16580 -14.10988 -14.10692 -10.07737 -10.03839 -10.01653 -1.13479 -1.08794 -1.04610 -0.97819 -0.96609 -0.89497 -0.83608 -0.72705 -0.68663 -0.60628 -0.57459 -0.54201 -0.50448 -0.50237 -0.49995 -0.46980 -0.45397 -0.43254 -0.42483 -0.36779 -0.34432 -0.32115 -0.31271 -0.30241 -0.29975 -0.28472 -0.27799 -0.26525 -0.24528 -0.16115 -0.12943 -0.08071 -0.00263 0.01037 0.01851 0.04206 0.08826 0.09455 0.11513 0.12017 0.14037 0.19127 0.20895 0.21497 0.22487 0.24441 0.25786 0.29129 0.29591 0.31824 0.35411 0.36457 0.39844 0.41340 0.41538 0.43154 0.45446 0.47046 0.49484 0.49853 0.50220 0.50980 0.53662 0.54879 0.56799 0.57281 0.60201 0.62271 0.63532 0.66004 0.67142 0.70969 0.71780 0.74410 0.77303 0.79563 0.80875 0.81625 0.87519 0.95476 0.96577 1.02189 1.04817 1.05575 1.19558 1.28269 1.36701 1.40535 1.55559 1.57572 1.68093 1.72616 22.21173 22.49067 22.59685 31.24337 31.30230 31.43422 31.45492 41.42595 41.43574 41.50605 41.53111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C H H -0.397009 -0.179608 -0.147466 -0.162152 0.027395 -0.330138 0.037950 0.056929 0.053847 0.089895 0.171027 0.386441 0.392889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N N C C C -0.004120 -0.179608 -0.147466 -0.162152 0.027395 0.056303 0.037950 0.056929 0.053847 0.089895 0.171027 0.00000 -1.24639529e+00 1.75631347e+00 -2.38046534e-03 9.55366049e+01 3.49056900e+00 9.25764457e+01 9.80209568e-03 -7.31348832e-03 2.96774008e+01 -68.9461 -17.6443 -0.0014 -0.0013 -0.0008 8.7787 9.1139 13.9710 171.7679 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 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 -68.9241 -15.8295 171.7671 175.4058 225.2579 240.8506 356.4105 374.8270 485.3503 565.8919 567.9349 620.1886 652.7054 658.3910 705.1665 737.8546 752.9425 777.3833 932.1359 989.3217 1075.9974 1138.6164 1144.9564 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