Gaussian 09 GINC-KIMIK2034 CBGUSER 000078748 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3174.inp" -scrdir="/scratch/" chk=000078748.chk nprocshared=4 mem=7GB #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 000078748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 (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 2 3 4 4 4 5 5 5 6 7 3 6 3 7 4 8 9 10 6 7 11 12 13 1.3466 1.3492 1.3467 1.3492 1.4913 1.0944 1.0944 1.094 1.3798 1.38 1.0816 1.0848 1.0848 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 3 3 1 1 2 3 3 3 8 8 9 6 6 7 1 1 5 2 2 5 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 6 7 2 4 4 8 9 10 9 10 10 7 11 11 5 12 12 5 13 13 114.9551 114.9484 126.9536 116.5308 116.5156 111.1411 110.4424 109.7579 108.0752 108.5809 108.7799 115.6362 122.1819 122.1818 123.7523 115.2941 120.9536 123.7543 115.2978 120.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 3 3 7 7 3 3 1 1 1 2 2 2 7 7 11 11 6 6 11 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 3 3 6 6 3 3 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 7 2 4 5 12 1 4 5 13 8 9 10 8 9 10 1 12 1 12 2 13 2 13 0.0058 179.9909 0.0101 -179.9989 -0.0058 -179.9909 -0.0101 -179.9953 -161.9201 -41.9766 77.9538 18.0665 138.0101 -102.0596 -0.0239 179.9856 179.9883 -0.0022 0.0239 -179.9918 -179.9883 -0.0039 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 65 100 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= 1485 NPrTT= 7668 LenC2= 1467 LenP2D= 5751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.76D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00854 0.02230 0.02353 0.02355 0.02357 0.02369 0.02389 0.03397 0.06150 0.07504 0.15543 0.16000 0.16000 0.16003 0.16313 0.16365 0.21640 0.23163 0.24985 0.27467 0.33743 0.34301 0.34327 0.34884 0.35421 0.35564 0.36164 0.44605 0.47730 0.52081 0.52343 0.55344 0.58421 RFO step: Lambda=-2.09546913D-06. 1 2 3 0.00174095 0.00000490 0.00000000 0.00000319 0.00000165 0.00000165 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 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.59850 2.57983 2.59690 2.58274 2.84703 2.07943 2.08328 2.09075 2.67083 2.66914 2.06640 2.07128 2.07107 2.03868 2.03758 2.18123 2.04683 2.05490 1.92322 1.92628 1.92192 1.92877 1.89280 1.86989 2.03380 2.12459 2.12479 2.13726 2.02540 2.12052 2.13781 2.02441 2.12096 -0.00333 -3.12157 0.00002 -3.13884 0.00330 3.12144 0.00004 3.13883 -2.86028 -0.72527 1.33563 0.30293 2.43795 -1.78434 0.00291 -3.14156 -3.13810 0.00062 -0.00295 -3.14158 3.13806 -0.00058 0.00022 0.00011 0.00007 0.00028 0.00020 -0.00008 0.00003 0.00001 0.00005 -0.00007 -0.00012 0.00008 0.00007 0.00014 0.00016 -0.00026 0.00010 0.00016 0.00010 0.00019 -0.00015 -0.00007 0.00000 -0.00009 0.00005 -0.00003 -0.00002 -0.00003 0.00007 -0.00004 -0.00006 0.00006 0.00000 0.00013 -0.00017 -0.00002 -0.00009 -0.00013 0.00017 0.00003 0.00009 0.00008 0.00018 0.00011 -0.00020 -0.00009 -0.00017 -0.00006 0.00001 -0.00006 0.00002 0.00006 -0.00001 0.00006 -0.00002 -0.00027 0.00012 -0.00004 -0.00005 0.00003 0.00026 0.00016 -0.00018 0.00037 0.00056 0.00003 0.00011 0.00012 0.00021 0.00011 0.00020 -0.00016 0.00003 0.00010 0.00016 -0.00019 -0.00137 0.00022 0.00110 0.00038 -0.00020 -0.00018 -0.00049 -0.00003 0.00053 -0.00041 -0.00002 0.00043 0.00243 -0.00390 -0.00067 -0.00165 -0.00243 0.00392 0.00068 0.00163 0.00455 0.00300 0.00433 -0.00131 -0.00286 -0.00153 -0.00085 0.00017 -0.00071 0.00032 0.00085 -0.00015 0.00071 -0.00029 0.00067 0.00000 0.00018 0.00044 0.00042 -0.00051 -0.00017 0.00028 -0.00044 -0.00085 -0.00026 0.00000 -0.00002 0.00014 0.00034 -0.00097 0.00057 0.00045 0.00037 0.00060 -0.00043 0.00194 -0.00042 -0.00215 -0.00043 0.00020 0.00024 0.00057 0.00033 -0.00090 0.00036 0.00027 -0.00064 0.00146 -0.00111 -0.00032 -0.00063 -0.00147 0.00112 0.00034 0.00064 -0.00260 0.00049 -0.00204 -0.00496 -0.00187 -0.00441 -0.00066 -0.00034 -0.00038 -0.00006 0.00065 0.00034 0.00037 0.00006 0.00040 0.00012 0.00014 0.00039 0.00045 -0.00025 -0.00001 0.00010 -0.00006 -0.00030 -0.00022 0.00011 0.00010 0.00034 0.00045 -0.00076 0.00041 0.00049 0.00046 0.00077 -0.00062 0.00057 -0.00019 -0.00105 -0.00005 0.00000 0.00005 0.00008 0.00030 -0.00038 -0.00005 0.00026 -0.00021 0.00389 -0.00501 -0.00100 -0.00228 -0.00390 0.00504 0.00102 0.00226 0.00195 0.00350 0.00229 -0.00628 -0.00473 -0.00593 -0.00151 -0.00016 -0.00109 0.00026 0.00150 0.00019 0.00108 -0.00023 2.59890 2.57996 2.59703 2.58313 2.84748 2.07918 2.08327 2.09086 2.67076 2.66885 2.06618 2.07139 2.07116 2.03902 2.03803 2.18047 2.04724 2.05539 1.92369 1.92704 1.92130 1.92934 1.89260 1.86884 2.03375 2.12459 2.12485 2.13734 2.02571 2.12014 2.13776 2.02467 2.12075 0.00056 -3.12657 -0.00097 -3.14112 -0.00060 3.12647 0.00106 3.14109 -2.85833 -0.72177 1.33793 0.29666 2.43322 -1.79027 0.00140 3.14147 -3.13919 0.00088 -0.00144 -3.14140 3.13914 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000115 0.008231 0.001739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.210696e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 4 5 5 5 6 7 3 6 3 7 4 8 9 10 6 7 11 12 13 1.3751 1.3652 1.3742 1.3667 1.5066 1.1004 1.1024 1.1064 1.4133 1.4125 1.0935 1.0961 1.096 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 3 1 1 2 3 3 3 8 8 9 6 6 7 1 1 5 2 2 5 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 6 7 2 4 4 8 9 10 9 10 10 7 11 11 5 12 12 5 13 13 116.8076 116.7448 124.9754 117.2748 117.7369 110.1926 110.3676 110.1177 110.5104 108.4492 107.1367 116.5282 121.7301 121.7417 122.4561 116.0471 121.4967 122.4876 115.9902 121.5221 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 3 3 7 7 3 3 1 1 1 2 2 2 7 7 11 11 6 6 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 3 3 6 6 3 3 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 2 4 5 12 1 4 5 13 8 9 10 8 9 10 1 12 1 12 2 13 2 -0.191 -178.8526 0.0013 -179.8423 0.1891 178.8451 0.0024 179.8418 -163.8823 -41.5546 76.5261 17.3567 139.6844 -102.2349 0.1669 180.0021 -179.7996 0.0356 -0.1688 -179.9996 179.7977 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.409800 0.000000 1.346605 1.346650 0.000000 2.414820 2.414660 1.491300 0.000000 2.406865 2.407024 2.685000 4.176300 0.000000 1.349210 2.729378 2.273060 3.634205 1.379827 0.000000 2.729256 1.349205 2.273009 3.634049 1.379986 2.335800 0.000000 3.319556 2.518233 2.144536 1.094424 4.683555 4.403196 3.854017 0.000000 2.606152 3.234966 2.135846 1.094429 4.672479 3.905828 4.337660 1.771663 0.000000 2.838740 3.015570 2.126955 1.094029 4.661319 4.055670 4.177499 1.776993 1.779213 0.000000 3.386757 3.386895 3.766600 5.257900 1.081600 2.159521 2.159666 5.743989 5.732640 5.721183 0.000000 2.061052 3.813305 3.242834 4.474258 2.149551 1.084821 3.339731 5.335238 4.578900 4.817345 2.513912 0.000000 3.813143 2.061054 3.242797 4.474097 2.149596 3.339628 1.084776 4.491496 5.241811 5.004147 2.513954 4.271200 0.000000 5.8925316 2.7568926 1.9007324 -9.92611 -9.88250 -0.93126 -0.83155 -0.74956 -0.66217 -0.60959 -0.57147 -0.48063 -0.47815 -0.41636 -0.41098 -0.38155 -0.35386 -0.35374 -0.33572 -0.29400 -0.26245 -0.25050 -0.20241 -0.08015 -0.06204 0.07013 0.10937 0.11767 0.11912 0.13120 0.15742 0.17411 0.18327 0.19451 0.19658 0.23871 0.24333 0.25287 0.26817 0.27251 0.31774 0.31971 0.33307 0.34668 0.34777 0.38457 0.39306 0.40870 0.42624 0.43217 0.47071 0.54908 0.55512 0.56834 0.62357 0.63666 0.65229 0.67183 0.70115 0.79214 0.81810 0.83267 0.89336 0.92020 0.95982 1.08828 1.09232 1.11472 1.19849 1.22580 1.29465 1.40766 1.42929 22.35588 22.43964 22.51828 22.64426 22.67544 31.49151 31.52048 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 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 -14.00931 -14.00910 -9.97381 -9.95382 -9.95351 -9.92611 -9.88250 -0.93126 -0.83155 -0.74956 -0.66217 -0.60959 -0.57147 -0.48063 -0.47815 -0.41636 -0.41098 -0.38155 -0.35386 -0.35374 -0.33572 -0.29400 -0.26245 -0.25050 -0.20241 -0.08015 -0.06204 0.07013 0.10937 0.11767 0.11912 0.13120 0.15742 0.17411 0.18327 0.19451 0.19658 0.23871 0.24333 0.25287 0.26817 0.27251 0.31774 0.31971 0.33307 0.34668 0.34777 0.38457 0.39306 0.40870 0.42624 0.43217 0.47071 0.54908 0.55512 0.56834 0.62357 0.63666 0.65229 0.67183 0.70115 0.79214 0.81810 0.83267 0.89336 0.92020 0.95982 1.08828 1.09232 1.11472 1.19849 1.22580 1.29465 1.40766 1.42929 22.35588 22.43964 22.51828 22.64426 22.67544 31.49151 31.52048 0.59296 0.00368 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.07190 0.08547 0.01884 0.02957 -0.03415 0.01238 0.00819 0.01222 0.02661 -0.00045 -0.00276 -0.01480 0.00455 0.01151 -0.00037 0.00438 -0.04890 -0.03301 0.00038 0.00054 -0.00054 -0.01007 -0.01824 0.02697 0.02202 -0.00580 0.03220 -0.04645 0.00699 -0.01820 0.02566 0.00280 0.00579 0.01124 0.00151 0.00976 0.02084 -0.01360 0.00200 -0.00015 -0.01543 -0.00987 -0.00154 0.02603 -0.01842 0.01660 0.04727 -0.00202 0.00535 0.01563 -0.00239 -0.00338 -0.00574 0.00978 -0.02004 0.00520 -0.00803 0.00505 -0.01218 -0.00284 0.00767 0.00409 -0.00961 -0.03203 -0.03498 0.05764 -0.09799 0.08221 -0.00695 -0.00973 0.00537 0.00062 0.00596 -1.26287 1.22789 0.44322 0.00277 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.09185 0.10983 0.02438 0.03837 -0.04444 0.01611 0.01072 0.01596 0.03494 -0.00061 -0.00336 -0.01936 0.00593 0.01511 -0.00051 0.00571 -0.06390 -0.04301 0.00054 0.00072 -0.00073 -0.01291 -0.02390 0.03498 0.02903 -0.00669 0.04245 -0.05990 0.00924 -0.02310 0.03249 0.00356 0.00765 0.01525 0.00202 0.01278 0.02723 -0.01776 0.00283 -0.00019 -0.01980 -0.01678 -0.00147 0.03815 -0.02163 0.02352 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0.00130 0.00229 0.01206 -0.00976 0.00170 -0.00040 0.00224 0.00134 -0.00110 0.00043 0.00085 -0.00732 -0.00718 0.01271 0.01181 0.00839 0.00329 0.01035 -0.04643 0.04026 -0.00018 0.11957 -0.11554 0.03252 -0.05474 0.00001 0.00386 -0.03462 -0.15124 0.00395 0.00047 -0.00549 0.29878 -0.77096 -0.35759 0.17952 0.44776 -0.06474 0.53809 -0.11293 -0.25297 -1.48387 -0.22575 0.43120 0.02362 -0.00900 0.20071 0.40724 -0.07352 2.25593 0.58577 -0.21883 1.28342 -0.10305 -0.81942 -0.12270 -0.79807 2.07090 2.34021 -0.11049 1.75764 -0.94426 -0.51640 -0.22748 1.07868 0.85481 0.79385 0.50282 0.32999 0.31907 -0.45572 1.94521 -0.48241 -0.86433 -3.15917 0.32706 1.60113 1.64603 -1.97674 -0.05136 -0.09185 0.09560 0.00891 -0.00573 -0.04573 0.09717 -0.00001 -0.00028 -0.00028 0.00002 -0.00029 -0.00030 -0.00015 0.02081 0.03129 0.04297 0.00570 0.10720 -0.07072 -0.04712 -0.13081 0.09912 -0.00212 -0.17241 -0.11571 0.03165 0.07042 -0.00153 0.00213 -0.02309 0.08553 0.00024 0.00035 -0.00098 0.05750 -0.03267 0.02391 0.05652 0.04533 0.01868 0.05094 0.01148 0.02539 0.10378 0.02595 -0.10930 0.02172 -0.00450 -0.01054 -0.02176 0.00700 0.18034 0.04366 0.03935 -0.06640 0.00968 0.04679 -0.00739 -0.06501 -0.13234 -0.06343 0.00461 -0.04748 0.01298 -0.03216 -0.03162 0.09888 -0.07896 0.09843 -0.13948 -0.13071 -0.11096 -0.11844 -0.59044 0.44472 -0.06425 -0.98244 0.47625 -0.41268 0.37789 0.60263 0.02301 0.00966 0.01702 0.00001 0.00219 0.01172 0.00941 -0.00041 0.00169 0.00229 -0.00114 0.00131 0.00042 0.00058 -0.00633 0.00771 0.01195 0.01291 -0.00821 0.00175 -0.00773 -0.04562 0.04031 -0.00037 -0.11878 -0.11235 0.03211 0.05905 -0.00012 0.00376 -0.03703 0.15329 -0.00394 0.00022 -0.00530 0.32316 -0.71846 0.40632 0.22326 0.43317 0.02935 0.51915 -0.05990 0.23129 1.52266 0.17726 -0.33566 -0.06508 -0.02046 -0.19576 -0.39194 0.00685 2.29842 0.59245 0.15288 -1.28348 -0.06730 -0.02236 -0.66532 -0.74575 -1.10580 -3.00569 0.20381 -1.95707 -0.27682 0.29101 -0.30259 1.04855 1.06686 -0.58298 0.24283 0.31625 -0.21935 -0.29842 1.65272 -1.20068 0.28380 3.10894 -1.53596 1.23530 -1.89922 -1.76008 -0.04807 -0.09095 -0.09465 0.01980 -0.00534 -0.04244 -0.09568 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15978 0.83026 0.89703 0.72346 0.99885 1.10482 0.83144 0.00146 0.17448 0.27567 1.15979 0.83024 0.89870 0.72034 0.99922 1.10386 0.82945 0.00807 0.17854 0.27822 1.17444 0.81414 0.78867 0.31536 0.94651 0.86557 0.73745 -0.03887 0.16726 0.21204 1.17415 0.81429 0.72984 0.68810 0.87019 0.95496 0.93359 0.13376 0.22111 0.21439 1.17431 0.81418 0.75925 0.44440 0.95820 0.92771 0.77624 0.16388 -0.09994 0.24024 1.17441 0.81411 0.77660 0.45199 0.89157 0.98070 0.72894 0.10067 0.17559 0.20455 1.17441 0.81411 0.77664 0.45268 0.89151 0.98052 0.72860 0.10367 0.17607 0.20459 0.50998 0.24496 0.50935 0.25124 0.50931 0.25051 0.51532 0.23929 0.52158 0.22317 0.52160 0.22267 -2.0318 0.0260 0.0242 2.0321 -33.6875 -44.7381 -41.9460 0.0148 0.0471 0.0015 6.4364 -4.6142 -1.8222 0.0148 0.0471 0.0015 -11.1878 -0.4533 0.6523 -14.8334 -0.0106 0.0773 1.4652 0.4938 -0.6596 0.0101 -514.0282 -270.6208 -49.1677 -0.3159 0.0647 -1.4159 -0.0053 1.8997 -0.0009 -127.9672 -102.5912 -55.4399 0.0363 -1.9164 1.3670 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.438375 0.000000 1.375069 1.374218 0.000000 2.461569 2.466866 1.506585 0.000000 2.435608 2.436532 2.744030 4.250451 0.000000 1.365189 2.780039 2.334052 3.705274 1.413340 0.000000 2.779077 1.366726 2.333846 3.709540 1.412450 2.403282 0.000000 3.364307 2.555136 2.150614 1.100387 4.749601 4.474069 3.911968 0.000000 2.650260 3.296162 2.154359 1.102425 4.752956 3.973856 4.425404 1.810048 0.000000 2.884080 3.078712 2.154182 1.106379 4.735032 4.120984 4.258317 1.790386 1.777130 0.000000 3.426209 3.427283 3.837521 5.343940 1.093494 2.195188 2.194504 5.822356 5.825410 5.805940 0.000000 2.092662 3.875260 3.313211 4.553368 2.194899 1.096073 3.417672 5.416417 4.652958 4.887771 2.561075 0.000000 3.874171 2.093289 3.312501 4.559055 2.194266 3.417854 1.095960 4.558325 5.340911 5.096292 2.560729 4.360641 0.000000 5.6714672 2.6604144 1.8317978 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= 82 82 82 82 82 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 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= 1485 NPrTT= 7668 LenC2= 1467 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.23D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.102102472116 -303.138458551368 -0.036356079252 -303.201851028667 -0.063392477299 -303.205376495715 -0.003525467048 -303.208599001841 -0.003222506125 -303.208722136686 -0.000123134846 -303.208735549291 -0.000013412605 -303.208736600114 -0.000001050823 -303.208674834834 0.000061765280 -303.208674917122 -0.000000082287 -303.208674885121 0.000000032001 -303.208674941848 -0.000000056727 -303.208674942170 -0.000000000322 -303.208674942197 -0.000000000027 -303.208674942209 -0.000000000012 -303.208674942207 0.000000000002 -303.208674942 16 3.022937479319e+02 -1.258217228433e+03 3.763719095398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.99368390e-01 1.02243493e-02 9.50874822e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.002606628 0.013607607 0.000244848 -0.002645155 -0.013612221 0.000164387 0.033890134 -0.002109596 -0.002482112 0.007400428 -0.002081399 -0.005086758 -0.017172511 -0.000483311 -0.000188603 -0.003958050 0.031233483 0.000556135 -0.005361950 -0.030644328 0.000567823 -0.000160280 -0.005119481 0.000969891 0.002132039 0.006380240 -0.000490863 0.004528610 0.002795569 0.005942702 -0.007330896 0.000021379 -0.000157843 -0.004364889 0.007375473 -0.000016625 -0.004350853 -0.007363414 -0.000022982 0.033890134 0.010402118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.214558138986 -303.214602379874 -0.000044240888 -303.214599788184 0.000002591690 -303.214602887403 -0.000003099219 -303.214602967004 -0.000000079601 -303.214602969903 -0.000000002900 -303.214602970285 -0.000000000382 -303.214602970308 -0.000000000023 -303.214602970309 -0.000000000001 -303.214602970312 -0.000000000003 -303.214602970 10 3.017891949155e+02 -1.248332812090e+03 3.717754518310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -14.011827 -14.011620 -9.980561 -9.959407 -9.959235 -9.932033 -9.890750 -0.913235 -0.819591 -0.738789 -0.658220 -0.602124 -0.569114 -0.472355 -0.471108 -0.415969 -0.401371 -0.381984 -0.356498 -0.348466 -0.341883 -0.289492 -0.256865 -0.249844 -0.199554 -0.082794 -0.068901 0.058666 0.104895 0.112181 0.115597 0.123804 0.153563 0.169689 0.172872 0.184418 0.194527 0.231415 0.244835 0.248090 0.264931 0.272334 0.311692 0.319811 0.331374 0.338342 0.349488 0.366675 0.384822 0.397288 0.406759 0.423336 0.449918 0.524655 0.536901 0.566435 0.604218 0.628955 0.655781 0.669016 0.697876 0.785877 0.816685 0.823602 0.888689 0.922904 0.956702 1.073642 1.083690 1.111993 1.182922 1.213987 1.284591 1.401946 1.417964 22.349377 22.427665 22.506731 22.630369 22.646252 31.485709 31.513930 22.045913 22.045892 15.957229 15.955695 15.955738 15.955013 15.955200 1.806904 2.105405 1.657362 1.539328 1.674113 1.630531 1.545569 1.095544 1.401294 1.050664 1.260654 1.462048 1.056334 1.152916 1.452403 1.291719 1.944770 1.896358 1.706689 1.592885 1.965962 1.215765 1.350106 1.277337 1.208128 0.948822 1.288691 1.525464 1.053175 1.202320 1.082019 1.578945 1.362589 1.150730 1.329144 1.461422 1.322169 1.918789 1.538865 1.399952 2.458810 2.121062 2.904813 1.435021 1.933011 2.717978 3.060046 2.660074 2.117006 2.424297 2.149318 1.968280 2.056487 2.131419 2.647121 2.702036 2.781128 3.007458 2.458089 2.726100 2.582470 2.623579 2.626229 2.666195 2.734743 2.998360 4.034989 3.453792 57.404614 57.410532 57.399462 57.386270 57.388263 80.072867 80.069588 3.017891949155D+02 PT160.800S 2017-06-12T13:31:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H 0.002755 -0.006420 0.017432 -0.734379 -0.158462 -0.299124 -0.302799 0.245051 0.239401 0.240175 0.245389 0.255251 0.255730 0.00000 -9.93203 -9.89075 -0.91323 -0.81959 -0.73879 -0.65822 -0.60212 -0.56911 -0.47235 -0.47111 -0.41597 -0.40137 -0.38198 -0.35650 -0.34847 -0.34188 -0.28949 -0.25686 -0.24984 -0.19955 -0.08279 -0.06890 0.05867 0.10490 0.11218 0.11560 0.12380 0.15356 0.16969 0.17287 0.18442 0.19453 0.23141 0.24484 0.24809 0.26493 0.27233 0.31169 0.31981 0.33137 0.33834 0.34949 0.36667 0.38482 0.39729 0.40676 0.42334 0.44992 0.52465 0.53690 0.56643 0.60422 0.62896 0.65578 0.66902 0.69788 0.78588 0.81668 0.82360 0.88869 0.92290 0.95670 1.07364 1.08369 1.11199 1.18292 1.21399 1.28459 1.40195 1.41796 22.34938 22.42766 22.50673 22.63037 22.64625 31.48571 31.51393 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 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0.05733 0.22598 -1.12992 -0.07595 -0.03802 -0.23449 -0.95210 -0.55278 -2.42458 -0.02241 -2.73576 -0.44653 -0.08809 -0.20896 0.87157 0.94727 -0.84846 0.31537 0.23304 -0.02324 -0.23490 -1.14906 -1.57244 0.42717 3.01613 -1.36838 1.36927 -1.87915 -1.66427 -0.05782 -0.08614 0.08429 0.01734 -0.01889 -0.04651 -0.09742 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15982 0.83027 0.89551 0.74206 0.98999 1.09799 0.82399 0.01357 0.18975 0.28364 1.15983 0.83025 0.89694 0.73910 0.98887 1.09793 0.82264 0.01817 0.19457 0.28633 1.17453 0.81417 0.78870 0.33945 0.93290 0.84501 0.72991 -0.03956 0.15275 0.21537 1.17418 0.81432 0.72836 0.70302 0.85870 0.95280 0.92911 0.13102 0.22062 0.21409 1.17438 0.81423 0.75963 0.47099 0.94604 0.91165 0.76341 0.15881 -0.08918 0.24946 1.17447 0.81416 0.77615 0.47413 0.87785 0.96652 0.72426 0.09380 0.16532 0.21162 1.17447 0.81416 0.77607 0.47491 0.87707 0.96656 0.72433 0.09621 0.16545 0.21186 0.50684 0.24862 0.50559 0.25410 0.50411 0.25688 0.51076 0.25313 0.51533 0.23518 0.51532 0.23464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.026593 -0.034626 0.046751 -0.726218 -0.159423 -0.278290 -0.281085 0.244537 0.240312 0.239003 0.236102 0.249490 0.250040 0.00000 -7.53517290e-01 1.75694763e-02 2.79370521e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9152 0.0447 0.0710 1.9171 -33.1442 -44.5480 -42.4181 0.0747 0.1121 -0.0046 6.8926 -4.5112 -2.3813 0.0747 0.1121 -0.0046 -9.4976 -0.1450 1.3185 -15.3197 0.2617 0.5941 1.7750 0.6083 -0.3125 -0.0257 -528.6239 -278.2594 -50.1634 0.3197 1.2682 -1.5747 -0.1518 2.6659 -0.1124 -130.5683 -106.7808 -57.5073 -0.0580 -1.7273 1.4098 0 -303.214603 3.51E-9 2.333E-4 5.1244614,-3.35399,-1.7704714,0.0555588,0.0833291,-0.0033862 C01 [X(C5H6N2)] -0.7535173 0.0175695 0.0279371 @ -0.000157202 0.000013968 -0.000263064 0.000048489 0.000151817 -0.000307248 0.000293055 -0.000167795 0.001105939 0.000088510 -0.000153892 -0.000533874 -0.000042601 -0.000100679 0.000050692 -0.000032328 0.000102744 -0.000177329 -0.000299374 -0.000022593 -0.000171815 0.000031910 0.000081485 0.000055700 0.000132403 0.000018724 0.000053680 -0.000044063 0.000071496 0.000007982 0.000118492 0.000007679 0.000043649 -0.000079023 0.000048325 0.000069433 -0.000058268 -0.000051281 0.000066255 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078748 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28876.inp" -scrdir="/scratch/" chk=000078748-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 000078748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 (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| 0.001106 0.000233 0.159000 0.047534 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.477749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 271.5535479445 82 192 82 25 25 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 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.438375 0.000000 1.375069 1.374218 0.000000 2.461569 2.466867 1.506585 0.000000 2.435608 2.436532 2.744030 4.250451 0.000000 1.365189 2.780039 2.334052 3.705275 1.413339 0.000000 2.779077 1.366725 2.333846 3.709541 1.412450 2.403282 0.000000 3.364307 2.555137 2.150614 1.100388 4.749602 4.474070 3.911968 0.000000 2.650260 3.296163 2.154359 1.102425 4.752956 3.973857 4.425404 1.810048 0.000000 2.884080 3.078712 2.154182 1.106379 4.735031 4.120984 4.258317 1.790386 1.777130 0.000000 3.426210 3.427283 3.837522 5.343941 1.093495 2.195188 2.194505 5.822357 5.825411 5.805940 0.000000 2.092663 3.875261 3.313212 4.553368 2.194899 1.096073 3.417672 5.416418 4.652958 4.887771 2.561076 0.000000 3.874171 2.093289 3.312501 4.559056 2.194266 3.417853 1.095960 4.558325 5.340911 5.096291 2.560729 4.360641 0.000000 C5H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 5.6714668 2.6604141 1.8317977 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= 1485 NPrTT= 7668 LenC2= 1467 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.23D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.115333421727 -303.152217348283 -0.036883926557 -303.207309920774 -0.055092572491 -303.211378297781 -0.004068377007 -303.214559554780 -0.003181256999 -303.214655507181 -0.000095952402 -303.214671418125 -0.000015910944 -303.214672743443 -0.000001325317 -303.214602809379 0.000069934064 -303.214602875233 -0.000000065855 -303.214602861586 0.000000013648 -303.214602927864 -0.000000066278 -303.214602928031 -0.000000000167 -303.214602928061 -0.000000000031 -303.214602928070 -0.000000000009 -303.214602928075 -0.000000000005 -303.214602928 16 3.017891927785e+02 -1.248332778671e+03 3.717754350197e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6719463. 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= 3403 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= 3.39D-15 2.38D-09 XBig12= 1.45D+02 8.29D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.39D-15 2.38D-09 XBig12= 5.62D+01 1.86D+00. 39 vectors produced by pass 2 Test12= 3.39D-15 2.38D-09 XBig12= 2.61D-01 8.85D-02. 39 vectors produced by pass 3 Test12= 3.39D-15 2.38D-09 XBig12= 5.73D-05 1.48D-03. 25 vectors produced by pass 4 Test12= 3.39D-15 2.38D-09 XBig12= 6.59D-09 2.15D-05. 3 vectors produced by pass 5 Test12= 3.39D-15 2.38D-09 XBig12= 1.52D-12 2.25D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.718 0.484 66.971 -0.462 -0.002 32.471 155.091 1.217 144.239 -0.684 -0.011 49.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.100S 2017-06-12T13:32:07.000+02:00 -14.01183 -14.01162 -9.98056 -9.95941 -9.95923 -9.93203 -9.89075 -0.91323 -0.81959 -0.73879 -0.65822 -0.60212 -0.56911 -0.47235 -0.47111 -0.41597 -0.40137 -0.38198 -0.35650 -0.34847 -0.34188 -0.28949 -0.25686 -0.24984 -0.19955 -0.08279 -0.06890 0.05867 0.10490 0.11218 0.11560 0.12380 0.15356 0.16969 0.17287 0.18442 0.19453 0.23141 0.24484 0.24809 0.26493 0.27233 0.31169 0.31981 0.33137 0.33834 0.34949 0.36667 0.38482 0.39729 0.40676 0.42334 0.44992 0.52465 0.53690 0.56643 0.60422 0.62896 0.65578 0.66902 0.69788 0.78588 0.81668 0.82360 0.88869 0.92290 0.95670 1.07364 1.08369 1.11199 1.18292 1.21399 1.28459 1.40195 1.41796 22.34938 22.42766 22.50673 22.63037 22.64625 31.48571 31.51393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.026593 -0.034627 0.046751 -0.726219 -0.159422 -0.278289 -0.281086 0.244537 0.240313 0.239003 0.236102 0.249490 0.250040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C -0.026593 -0.034627 0.046751 -0.002366 0.076680 -0.028799 -0.031046 0.00000 7.53540658e-01 -1.88421394e-02 2.64225233e-02 8.37183539e+01 4.84129863e-01 6.69710242e+01 -4.61530281e-01 -1.62262845e-03 3.24706308e+01 -19.4165 -13.6727 -4.3138 -0.0012 -0.0008 -0.0007 26.5086 166.5384 353.3398 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 24.3299 166.5384 353.3387 393.2887 457.6325 564.0168 623.9011 764.3051 804.0700 806.2232 949.9863 958.0575 967.6057 984.3348 1056.3280 1058.7788 1098.3904 1228.1686 1250.5702 1292.9780 1391.5034 1396.5008 1416.9279 1455.6863 1461.2492 1529.4070 1540.1463 2995.8977 3083.7685 3131.6915 3132.0953 3135.5254 3175.5974 1.0452 3.5704 2.6161 4.0290 2.3883 5.5396 7.8341 2.6869 5.3757 1.3758 8.2582 1.3920 1.6861 1.4532 1.6794 2.5779 1.4112 7.9731 1.6766 2.4398 1.2632 1.5404 2.5350 1.1100 1.0918 5.1232 4.8251 1.0399 1.0929 1.0922 1.0980 1.0931 1.0999 0.0004 0.0583 0.1924 0.3672 0.2947 1.0383 1.7967 0.9248 2.0477 0.5269 4.3911 0.7528 0.9301 0.8296 1.1041 1.7027 1.0031 7.0859 1.5449 2.4032 1.4411 1.7700 2.9986 1.3859 1.3736 7.0606 6.7434 5.4990 6.1233 6.3114 6.3466 6.3319 6.5349 0.7386 9.7048 8.7100 0.0799 4.2332 4.1687 4.4296 12.4620 0.4789 31.0792 0.0834 0.0306 1.1476 0.4041 13.2677 0.6885 1.6901 0.7618 8.0256 0.2086 4.3005 1.1621 160.0881 19.8852 27.8860 48.0647 61.5463 6.4539 13.8691 14.7628 6.9295 19.8399 21.3104 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 0.15 0.51 0.01 0.37 -0.45 -0.02 -0.59 -0.15 0.00 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 -0.05 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