Gaussian 09 GINC-KIMIK2081 CBGUSER 000014118 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31157.inp" -scrdir="/scratch/" chk=000014118.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014118 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 4 10 23 13 27 28 4 5 9 6 7 15 16 8 17 18 8 19 20 21 22 10 11 12 13 24 14 25 14 26 1.3651 1.3788 1.0109 1.4125 1.0114 1.0114 1.3793 1.4907 1.4234 1.4865 1.5413 1.0968 1.0956 1.54 1.0965 1.0953 1.5406 1.0959 1.0977 1.0959 1.0979 1.3993 1.4097 1.3996 1.3994 1.0869 1.3977 1.0849 1.3932 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 10 13 13 27 4 4 5 1 1 3 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 3 3 10 1 1 9 9 9 13 10 10 14 2 2 11 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 27 28 28 5 9 9 3 6 6 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 11 9 12 12 13 24 24 14 25 25 11 14 14 13 26 26 109.6719 125.4011 124.9269 120.0194 120.0133 119.9662 122.2958 107.3698 130.3244 108.5608 125.0361 126.388 111.1752 108.6873 110.6078 109.2781 109.5122 107.494 109.7029 109.0235 111.0737 109.4422 109.8273 107.7313 112.1707 109.3967 109.3955 109.9341 108.8401 106.9627 112.188 109.4356 109.4007 109.97 108.7831 106.9186 106.949 134.3759 118.6751 107.4474 129.9812 122.5715 119.291 120.0543 120.6546 117.6508 121.4161 120.9331 119.504 119.7145 120.7814 121.03 118.673 120.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 23 23 4 4 23 23 27 27 28 28 5 5 9 9 4 4 4 9 9 9 4 4 5 5 1 1 1 3 3 3 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 11 11 3 3 10 10 1 1 9 9 9 9 24 24 10 10 25 25 2 2 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 10 10 10 10 13 13 13 13 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 3 6 9 12 9 12 11 14 11 14 1 6 1 6 7 15 16 7 15 16 10 11 10 11 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 12 1 12 13 24 13 24 14 25 14 25 2 14 2 14 13 26 13 26 12 26 12 26 0.2968 178.9581 -179.576 -0.9148 -0.1231 179.8362 179.7505 -0.2902 179.8569 -0.2204 0.2297 -179.8475 -179.3081 2.0536 -0.3472 -178.9856 -16.2152 104.1021 -138.1089 165.0857 -74.597 43.192 0.2691 -179.6174 179.1169 -0.7696 166.0806 -74.0879 44.4732 -15.496 104.3355 -137.1033 44.2201 166.4818 -76.6542 -75.7472 46.5145 163.3785 166.7489 -70.9894 45.8745 43.147 165.4936 -77.6702 -76.4284 45.9182 162.7544 165.4988 -72.1546 44.6816 -60.1529 177.8044 61.0201 177.8914 55.8487 -60.9355 61.0414 -61.0013 -177.7856 -0.0916 179.9453 179.8159 -0.1471 179.9712 -0.0549 0.0949 -179.9312 -179.8431 0.0806 0.1109 -179.9654 179.9088 -0.0131 -0.065 -179.9869 -0.024 179.9768 -179.948 0.0528 -179.9448 0.0544 -0.023 179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5911 LenP2D= 20372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.00547 0.01227 0.01380 0.01525 0.01526 0.01736 0.01933 0.01946 0.02011 0.02028 0.02036 0.02065 0.02088 0.02106 0.02138 0.02153 0.02859 0.02935 0.04219 0.04423 0.04823 0.05263 0.05880 0.06026 0.07340 0.08080 0.08146 0.08971 0.09085 0.09107 0.11183 0.12161 0.14296 0.16000 0.16000 0.16001 0.16025 0.16068 0.18447 0.19499 0.22359 0.22537 0.23635 0.24419 0.24625 0.24985 0.25410 0.27431 0.27728 0.28179 0.32966 0.33339 0.33928 0.33965 0.34038 0.34074 0.34138 0.34159 0.34189 0.34277 0.35064 0.35167 0.35401 0.38621 0.39728 0.40794 0.41696 0.43651 0.45174 0.45495 0.45744 0.45763 0.45827 0.46316 0.47497 0.48620 0.50597 RFO step: Lambda=-6.26704433D-07. 1 2 3 0.00164307 0.00000164 0.00000000 0.00000124 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65329 2.66005 1.92223 2.65642 1.91726 1.91753 2.64039 2.85543 2.74029 2.84401 2.93561 2.09969 2.09514 2.93670 2.09953 2.09642 2.92960 2.09211 2.09531 2.09157 2.09394 2.72335 2.68122 2.66154 2.67962 2.07333 2.66193 2.07163 2.71229 2.07335 1.90190 2.18883 2.19245 2.10774 2.10727 2.06818 2.13904 1.87314 2.27099 1.90847 2.17643 2.19825 1.92659 1.92777 1.93295 1.90956 1.91465 1.85083 1.90423 1.92924 1.94254 1.91137 1.91851 1.85752 1.95047 1.91774 1.90652 1.91755 1.90055 1.86909 1.94826 1.91148 1.90505 1.92326 1.90262 1.87145 1.86802 2.33040 2.08476 1.87324 2.28735 2.12259 2.08325 2.10401 2.09592 2.06342 2.12343 2.09633 2.10851 2.08124 2.09343 2.11891 2.08703 2.07724 0.00044 3.13318 3.13978 -0.01067 0.00194 3.14007 -3.13739 0.00073 3.13857 -0.00258 0.00038 -3.14077 -3.13935 0.01124 -0.00263 -3.13523 -0.26966 1.84444 -2.39362 2.87801 -1.29107 0.75405 0.00376 -3.14144 3.13999 -0.00521 2.88151 -1.29890 0.76141 -0.27041 1.83236 -2.39050 0.79390 2.92727 -1.31033 -1.33100 0.80237 2.84796 2.92865 -1.22116 0.82442 0.78871 2.92349 -1.31571 -1.32499 0.80979 2.85377 2.92333 -1.22507 0.81891 -1.10391 3.05128 1.00193 3.04579 0.91779 -1.13155 1.00380 -1.12420 3.10964 -0.00349 3.14117 3.14111 0.00258 -3.13869 0.00523 -0.00107 -3.14032 -3.14011 0.00241 -0.00240 3.14011 3.14153 -0.00051 -0.00238 3.13876 0.00078 -3.14059 3.14146 0.00009 -3.14136 0.00001 0.00067 -3.14114 0.00007 -0.00019 -0.00005 0.00003 0.00003 -0.00001 -0.00011 -0.00008 0.00008 0.00003 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 -0.00001 -0.00009 0.00001 -0.00007 0.00001 -0.00015 0.00005 0.00018 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00007 -0.00009 0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00001 0.00002 -0.00009 0.00006 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00007 0.00008 0.00001 0.00006 -0.00007 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00001 -0.00012 0.00001 0.00001 -0.00007 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00007 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00004 0.00002 0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00006 -0.00004 0.00007 -0.00003 -0.00006 0.00001 0.00005 -0.00007 0.00006 -0.00003 0.00006 0.00003 -0.00005 -0.00011 0.00009 0.00003 0.00005 0.00000 -0.00006 -0.00010 0.00007 -0.00002 0.00000 0.00001 0.00004 -0.00012 0.00004 -0.00004 0.00004 0.00002 0.00007 0.00000 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0.00002 -0.00025 0.00000 -0.00033 0.00006 0.00035 0.00007 -0.00004 -0.00007 -0.00007 0.00012 0.00000 0.00014 -0.00045 0.00030 0.00013 0.00046 -0.00058 -0.00001 0.00006 -0.00005 -0.00022 0.00010 0.00012 0.00036 -0.00051 -0.00012 0.00010 0.00000 0.00015 0.00019 0.00008 0.00002 -0.00059 0.00001 0.00027 0.00041 -0.00024 0.00045 -0.00026 -0.00014 -0.00024 -0.00017 0.00001 0.00023 -0.00019 0.00014 -0.00002 -0.00003 -0.00037 0.00039 0.00004 0.00033 -0.00037 0.00000 -0.00017 0.00017 0.00005 0.00022 -0.00027 0.00017 0.00015 -0.00032 0.00025 -0.00009 -0.00015 0.00187 0.00225 -0.00040 -0.00002 -0.00106 -0.00063 0.00122 0.00165 0.00049 0.00029 -0.00065 -0.00085 -0.00157 -0.00196 -0.00189 -0.00228 0.00233 0.00237 0.00217 0.00273 0.00277 0.00257 0.00122 0.00111 0.00086 0.00076 0.00019 -0.00036 0.00004 0.00063 0.00008 0.00048 -0.00158 -0.00181 -0.00197 -0.00125 -0.00147 -0.00164 -0.00149 -0.00172 -0.00188 -0.00015 -0.00050 -0.00038 -0.00001 -0.00035 -0.00023 0.00000 -0.00034 -0.00022 0.00079 0.00103 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0.00001 -0.00108 -0.00066 0.00124 0.00166 0.00049 0.00030 -0.00066 -0.00085 -0.00169 -0.00209 -0.00197 -0.00237 0.00236 0.00247 0.00223 0.00271 0.00282 0.00258 0.00128 0.00111 0.00097 0.00080 0.00015 -0.00036 0.00005 0.00059 0.00009 0.00049 -0.00135 -0.00158 -0.00167 -0.00109 -0.00132 -0.00140 -0.00133 -0.00156 -0.00164 0.00013 -0.00022 -0.00002 0.00020 -0.00015 0.00005 0.00025 -0.00009 0.00011 0.00037 0.00061 0.00054 0.00055 0.00079 0.00072 0.00100 0.00125 0.00117 -0.00012 -0.00050 0.00002 -0.00035 0.00040 0.00011 0.00021 -0.00008 -0.00018 -0.00027 0.00030 0.00021 -0.00023 -0.00004 0.00006 0.00025 -0.00011 -0.00008 -0.00002 0.00001 0.00018 0.00014 -0.00002 -0.00005 2.65360 2.65966 1.92212 2.65629 1.91734 1.91753 2.64001 2.85518 2.74047 2.84402 2.93582 2.09959 2.09503 2.93670 2.09943 2.09623 2.92964 2.09184 2.09534 2.09135 2.09395 2.72301 2.68120 2.66186 2.67969 2.07330 2.66183 2.07158 2.71245 2.07337 1.90209 2.18832 2.19277 2.10790 2.10776 2.06753 2.13900 1.87326 2.27091 1.90819 2.17654 2.19842 1.92688 1.92732 1.93281 1.90972 1.91468 1.85094 1.90430 1.92941 1.94260 1.91083 1.91852 1.85773 1.95078 1.91758 1.90694 1.91729 1.90042 1.86889 1.94797 1.91153 1.90525 1.92312 1.90278 1.87150 1.86800 2.33002 2.08517 1.87323 2.28777 2.12218 2.08327 2.10385 2.09606 2.06352 2.12366 2.09600 2.10876 2.08134 2.09308 2.11913 2.08704 2.07701 0.00238 3.13550 3.13940 -0.01066 0.00085 3.13940 -3.13615 0.00239 3.13906 -0.00228 -0.00027 3.14157 -3.14105 0.00915 -0.00460 -3.13759 -0.26729 1.84691 -2.39138 2.88072 -1.28826 0.75664 0.00504 -3.14033 3.14096 -0.00441 2.88165 -1.29926 0.76146 -0.26982 1.83245 -2.39001 0.79255 2.92569 -1.31199 -1.33209 0.80105 2.84655 2.92733 -1.22272 0.82278 0.78884 2.92327 -1.31573 -1.32479 0.80964 2.85383 2.92359 -1.22517 0.81902 -1.10354 3.05188 1.00247 3.04634 0.91858 -1.13083 1.00480 -1.12296 3.11081 -0.00361 3.14067 3.14113 0.00223 -3.13829 0.00535 -0.00085 -3.14040 -3.14029 0.00214 -0.00211 3.14032 3.14130 -0.00054 -0.00233 3.13902 0.00067 -3.14067 3.14144 0.00010 -3.14118 0.00015 0.00065 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000040 0.008919 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138357e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 4 10 23 13 27 28 4 5 9 6 7 15 16 8 17 18 8 19 20 21 22 10 11 12 13 24 14 25 14 26 1.4041 1.4076 1.0172 1.4057 1.0146 1.0147 1.3972 1.511 1.4501 1.505 1.5535 1.1111 1.1087 1.554 1.111 1.1094 1.5503 1.1071 1.1088 1.1068 1.1081 1.4411 1.4188 1.4084 1.418 1.0972 1.4086 1.0963 1.4353 1.0972 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 10 13 13 27 4 4 5 1 1 3 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 3 3 10 1 1 9 9 9 13 10 10 14 2 2 11 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 27 28 28 5 9 9 3 6 6 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 11 9 12 12 13 24 24 14 25 25 11 14 14 13 26 26 108.9707 125.4109 125.6183 120.7644 120.7375 118.4978 122.558 107.323 130.1183 109.3472 124.7001 125.9506 110.3855 110.4529 110.7501 109.4095 109.7014 106.0448 109.1042 110.5371 111.2996 109.5132 109.9227 106.4281 111.7539 109.8785 109.2355 109.8673 108.8937 107.0908 111.6273 109.5196 109.1512 110.195 109.012 107.2263 107.0299 133.522 119.4478 107.3287 131.0554 121.6156 119.3616 120.5509 120.0874 118.2253 121.6636 120.111 120.8086 119.2465 119.9449 121.4047 119.5781 119.0172 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 23 23 4 4 23 23 27 27 28 28 5 5 9 9 4 4 4 9 9 9 4 4 5 5 1 1 1 3 3 3 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 11 11 3 3 10 10 1 1 9 9 9 9 24 24 10 10 25 25 2 2 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 10 10 10 10 13 13 13 13 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 3 6 9 12 9 12 11 14 11 14 1 6 1 6 7 15 16 7 15 16 10 11 10 11 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 12 1 12 13 24 13 24 14 25 14 25 2 14 2 14 13 26 13 26 12 26 12 0.0255 179.518 179.8963 -0.6113 0.1111 179.9125 -179.7593 0.0421 179.8269 -0.1478 0.022 180.0473 -179.8717 0.6437 -0.1506 -179.6352 -15.4502 105.6786 -137.1441 164.898 -73.9731 43.2041 0.2156 -179.9913 179.9082 -0.2987 165.0983 -74.4217 43.6258 -15.4933 104.9868 -136.9658 45.4873 167.7205 -75.0763 -76.2604 45.9727 163.1759 167.7994 -69.9675 47.2358 45.1899 167.5038 -75.3846 -75.9163 46.3975 163.5091 167.4948 -70.1914 46.9202 -63.2494 174.8252 57.4065 174.5111 52.5857 -64.833 57.5134 -64.4119 178.1693 -0.2001 179.9758 179.9722 0.1481 -179.8339 0.2998 -0.0611 -179.9274 -179.9152 0.1378 -0.1378 179.9152 179.9965 -0.029 -0.1366 179.8379 0.0446 -179.9426 179.9924 0.0052 -179.9866 0.0006 0.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537126 0.000000 2.228153 5.030091 0.000000 1.365091 5.954846 1.379314 0.000000 3.652045 5.739657 1.490722 2.514348 0.000000 2.530404 7.419942 2.558283 1.486474 3.058619 0.000000 4.166413 7.212039 2.501572 2.821349 1.541320 2.556706 0.000000 3.778564 7.871309 2.864770 2.474801 2.557566 1.539970 1.540570 0.000000 2.239711 3.714838 1.423379 2.258483 2.644700 3.707181 3.882002 4.256380 0.000000 1.378849 4.178253 2.268336 2.243202 3.734029 3.677451 4.682099 4.665540 1.399311 0.000000 3.565030 2.429071 2.611445 3.654997 3.376401 5.074301 4.818642 5.447064 1.409656 2.416241 0.000000 2.517993 3.714210 3.612530 3.613134 5.030438 4.996923 6.062683 6.054122 2.454759 1.399645 2.829804 0.000000 4.126476 1.412521 3.815035 4.609531 4.750733 6.089460 6.154857 6.664757 2.423959 2.765751 1.399372 2.429377 0.000000 3.724888 2.426326 4.195745 4.590950 5.421696 6.055575 6.672277 6.915628 2.802209 2.393350 2.427888 1.397651 1.393180 0.000000 4.175282 5.824994 2.114968 3.111446 1.096843 3.622473 2.166804 2.924765 3.048560 4.172531 3.586129 5.398650 4.938608 5.691027 0.000000 4.311045 5.445143 2.138276 3.319695 1.095580 3.961341 2.168870 3.487553 2.903814 4.150920 3.258788 5.321788 4.636517 5.494885 1.768000 0.000000 2.931319 7.870947 3.156660 2.115281 3.631980 1.096479 2.931816 2.167454 4.223545 4.101720 5.573097 5.350589 6.539455 6.444997 4.392638 4.344686 0.000000 2.785757 7.987350 3.350021 2.140129 3.952557 1.095304 3.486967 2.171504 4.338193 4.061377 5.724489 5.262566 6.624016 6.430381 4.322568 4.932083 1.770163 0.000000 5.214847 7.860536 3.430315 3.865230 2.167638 3.501394 1.095915 2.173849 4.757434 5.672465 5.533649 7.039094 6.914205 7.556136 2.410105 2.568640 3.880980 4.316159 0.000000 4.342577 7.424230 2.883497 3.095788 2.168920 2.794923 1.097663 2.161106 4.158106 4.876784 5.085469 6.217313 6.369400 6.843911 3.056456 2.410502 2.747640 3.832757 1.762897 0.000000 4.646340 8.927639 3.908052 3.407984 3.502677 2.166914 2.174270 1.095865 5.301492 5.643389 6.499759 7.020712 7.717968 7.937214 3.875121 4.315809 2.408599 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0.27205 0.51768 0.26840 0.49915 0.21054 0.52052 0.25412 0.52142 0.25147 0.51961 0.26329 0.49941 0.20815 0.49904 0.20622 0.4475 0.7775 -0.0039 0.8971 -68.0018 -69.0265 -88.2224 5.1744 -0.1822 -0.5063 7.0818 6.0571 -13.1389 5.1744 -0.1822 -0.5063 -75.0928 19.4697 -0.1784 -17.2418 -10.1579 0.2818 8.9769 2.4856 0.1523 0.1864 -2754.9778 -735.8524 -130.3364 82.9461 -7.6207 56.9287 -1.8549 -0.0006 -0.4275 -604.4736 -596.8008 -177.0145 -5.7085 1.2790 -3.4081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612825 0.000000 2.285502 5.080105 0.000000 1.404062 6.018495 1.397235 0.000000 3.729602 5.792654 1.511027 2.551045 0.000000 2.577259 7.499740 2.585794 1.504987 3.094482 0.000000 4.224784 7.273187 2.516293 2.839781 1.553456 2.567937 0.000000 3.831116 7.928084 2.874981 2.492175 2.569381 1.554037 1.550280 0.000000 2.294944 3.741966 1.450100 2.293828 2.685106 3.759223 3.922697 4.292609 0.000000 1.407640 4.227915 2.324593 2.288634 3.810128 3.739907 4.747864 4.725021 1.441135 0.000000 3.632601 2.455312 2.636202 3.696755 3.403180 5.129530 4.852843 5.478136 1.418839 2.469916 0.000000 2.563078 3.749174 3.669949 3.672957 5.104488 5.078027 6.132962 6.125007 2.487686 1.408428 2.877230 0.000000 4.207971 1.405717 3.862732 4.675014 4.799150 6.171695 6.210686 6.721858 2.448827 2.822679 1.417992 2.480186 0.000000 3.781123 2.451031 4.250399 4.652017 5.489005 6.136852 6.739853 6.981797 2.830131 2.417542 2.470338 1.408635 1.435284 0.000000 4.294103 5.887507 2.165900 3.187834 1.111111 3.690194 2.189747 2.948055 3.115419 4.285208 3.627090 5.506945 5.002758 5.785491 0.000000 4.392872 5.495295 2.167830 3.362282 1.108698 4.006129 2.191731 3.515632 2.946873 4.229674 3.285349 5.394629 4.679136 5.560483 1.773341 0.000000 3.004635 7.989549 3.215892 2.161606 3.685818 1.111025 2.944778 2.191538 4.311798 4.197550 5.665579 5.468143 6.660868 6.564681 4.471256 4.407095 0.000000 2.828925 8.079704 3.391198 2.169944 4.005969 1.109380 3.516647 2.195604 4.400648 4.126304 5.793448 5.350240 6.720128 6.520684 4.412267 4.994583 1.778274 0.000000 5.293292 7.939428 3.464831 3.903000 2.192819 3.523070 1.107095 2.189881 4.817960 5.760114 5.585271 7.129887 6.986358 7.644016 2.439597 2.595340 3.888647 4.358568 0.000000 4.364608 7.476681 2.883899 3.083012 2.185765 2.778540 1.108788 2.178533 4.181861 4.912890 5.111065 6.259060 6.412010 6.889224 3.086969 2.440736 2.726461 3.833946 1.782297 0.000000 4.713274 9.004544 3.937895 3.441873 3.526573 2.188489 2.193875 1.106812 5.358356 5.721731 6.550695 7.112926 7.796090 8.025006 3.894051 4.359116 2.438229 2.595631 2.485668 2.547313 0.000000 4.097690 7.937297 3.112971 2.859278 2.781357 2.184646 2.179540 1.108068 4.432272 4.898126 5.542438 6.254526 6.769713 7.059720 2.732940 3.834364 3.087465 2.441682 2.546860 3.090167 1.783044 0.000000 1.017200 6.367833 3.262648 2.158981 4.651657 2.879337 4.951464 4.322243 3.279169 2.164235 4.562693 2.934517 4.968433 4.299244 5.209037 5.352571 3.144781 2.815737 6.022018 5.032687 5.061041 4.600330 0.000000 4.485577 2.700343 2.977029 4.259477 3.235783 5.562818 4.755983 5.620219 2.190753 3.471094 1.097156 3.974367 2.185021 3.466357 3.318124 2.866285 6.113889 6.315213 5.305107 5.058067 6.666200 5.652206 5.465815 0.000000 2.911245 4.625828 4.514943 4.228372 6.001721 5.485032 6.889543 6.700095 3.488706 2.192361 3.973418 1.096259 3.471109 2.176108 6.427688 6.364922 5.794302 5.590504 7.926339 6.974711 7.620262 6.843366 2.898344 5.070526 0.000000 4.711612 2.667682 5.345687 5.689503 6.580265 7.155064 7.835155 8.054420 3.927163 3.415225 3.456187 2.171127 2.188963 1.097170 6.852133 6.617395 7.551492 7.479468 8.739498 7.962970 9.090210 8.118578 5.091447 4.362494 2.500184 0.000000 6.217160 1.014569 5.952758 6.782652 6.758204 8.282159 8.220368 8.810878 4.558254 4.809811 3.375533 4.056785 2.112916 2.653342 6.861363 6.486277 8.748519 8.803103 8.919845 8.399926 9.888719 8.816303 6.872858 3.711477 4.758614 2.433765 0.000000 6.168924 1.014715 5.266049 6.368736 5.719999 7.798431 7.232939 8.039494 4.080769 4.842207 2.673050 4.583499 2.112763 3.377440 5.733031 5.288933 8.307780 8.451792 7.779453 7.461930 9.103639 8.028383 7.006415 2.486523 5.529249 3.680370 1.743960 0.000000 1.6556507 0.4255596 0.3434645 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5900 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.10D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.136100916106 -574.215868527948 -0.079767611842 -574.382132062967 -0.166263535019 -574.386525833032 -0.004393770065 -574.417786098684 -0.031260265652 -574.418404860312 -0.000618761628 -574.418462648455 -0.000057788142 -574.418474306610 -0.000011658156 -574.418474815979 -0.000000509369 -574.418538490865 -0.000063674885 -574.418538802021 -0.000000311156 -574.418538725698 0.000000076322 -574.418538845504 -0.000000119806 -574.418538848686 -0.000000003182 -574.418538848823 -0.000000000137 -574.418538848855 -0.000000000032 -574.418538848870 -0.000000000014 -574.418538849 17 5.722809069223e+02 -3.046955773856e+03 1.044824295442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76057300e-01 3.05880471e-01 -1.55012608e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001539101 0.033965090 -0.000516873 0.004093164 0.005678383 -0.000082695 0.009950935 -0.013005361 -0.001058248 0.016302098 -0.008352465 0.000723415 0.002334425 -0.000593962 0.000356163 0.000762561 -0.002809442 -0.000438952 -0.000755464 0.001839366 0.000318621 -0.000133286 -0.002418752 0.000583178 -0.009402560 -0.023756289 0.001068689 -0.017238514 0.023414705 -0.001034953 0.009459863 -0.006182223 -0.000068112 0.001415031 0.001124155 0.000138848 -0.012392031 -0.033672267 0.000651405 -0.006663385 0.028014591 -0.000660418 0.000270970 -0.006967850 0.007043206 -0.002866501 -0.006958275 -0.003303326 0.004668968 0.004299573 -0.007339989 0.002959912 0.007207469 0.003953366 0.004749781 -0.005157409 0.001546843 0.000144240 0.000798374 -0.007178805 0.006847650 0.000756653 -0.001527202 -0.000629616 -0.000402361 0.006658849 0.001030500 0.005762091 0.000028689 -0.000197043 -0.006870772 0.000236753 -0.001908734 0.007267876 -0.000176467 -0.006258070 0.000825549 -0.000025535 -0.003288604 -0.001156151 0.000045739 -0.001717189 -0.002650294 0.000057814 0.033965090 0.008673349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.427067857903 -574.427100755225 -0.000032897322 -574.427098199548 0.000002555676 -574.427101411379 -0.000003211831 -574.427157286280 -0.000055874902 -574.427157577561 -0.000000291280 -574.427157502293 0.000000075268 -574.427157615825 -0.000000113532 -574.427157618343 -0.000000002517 -574.427157618515 -0.000000000173 -574.427157618544 -0.000000000029 -574.427157618554 -0.000000000010 -574.427157619 12 5.714233095261e+02 -3.024315903498e+03 1.034034941119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.020319 -13.985274 -9.926810 -9.916879 -9.911568 -9.900358 -9.891032 -9.890037 -9.886261 -9.885609 -9.883016 -9.881442 -9.874989 -9.874325 -0.874902 -0.815679 -0.739877 -0.733447 -0.686913 -0.661398 -0.636320 -0.629841 -0.576560 -0.533839 -0.528318 -0.516714 -0.475837 -0.466357 -0.449092 -0.445640 -0.413478 -0.394547 -0.375632 -0.374130 -0.364271 -0.358755 -0.351017 -0.340381 -0.333269 -0.324401 -0.319272 -0.297656 -0.290416 -0.279038 -0.271318 -0.265718 -0.228622 -0.218175 -0.157443 -0.139780 -0.022869 0.022127 0.047121 0.064683 0.076258 0.094515 0.109092 0.109827 0.115155 0.120915 0.133444 0.139962 0.154237 0.157608 0.163301 0.169368 0.179353 0.181323 0.188658 0.194005 0.198786 0.211163 0.215945 0.229280 0.231848 0.242371 0.266980 0.268157 0.271933 0.285106 0.292079 0.296999 0.299832 0.312323 0.323585 0.327829 0.334021 0.350119 0.359978 0.363053 0.373556 0.385733 0.386805 0.390371 0.395589 0.400171 0.404048 0.423118 0.435507 0.439969 0.445336 0.451247 0.457521 0.464666 0.482050 0.495347 0.510163 0.524653 0.528791 0.531458 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0.89273 0.84516 -0.12393 -0.03448 0.24726 1.17435 0.81401 0.75119 0.36570 0.87348 0.86565 0.83063 -0.08881 -0.00787 0.22715 1.17425 0.81421 0.72063 0.64767 0.86455 0.89305 0.91751 0.09708 0.18257 0.19539 1.17424 0.81423 0.72094 0.64139 0.86525 0.89595 0.91931 0.10442 0.16200 0.20504 1.17431 0.81426 0.72287 0.63142 0.86465 0.88301 0.90116 0.10738 0.12659 0.18539 1.17431 0.81428 0.72371 0.62806 0.89791 0.84564 0.90487 0.17848 0.04524 0.18594 1.17430 0.81379 0.74711 0.47584 0.92185 0.90087 0.80214 -0.09840 -0.14184 0.22241 1.17427 0.81399 0.75367 0.30512 0.85937 0.89324 0.85399 -0.04834 -0.01420 0.21416 1.17424 0.81409 0.73442 0.57171 0.89553 0.91975 0.83578 0.18379 0.22662 0.28921 1.17433 0.81415 0.74463 0.52653 0.90754 0.93119 0.79198 0.01617 0.16833 0.26633 1.17442 0.81409 0.76451 0.31648 0.87041 0.89333 0.79275 -0.13475 -0.21857 0.18989 1.17431 0.81418 0.74159 0.55670 0.91845 0.88919 0.82224 0.16108 0.07845 0.28457 0.51240 0.27723 0.51311 0.27376 0.51101 0.26801 0.51202 0.27327 0.51501 0.28365 0.51325 0.28147 0.51524 0.28197 0.51323 0.27620 0.49539 0.21515 0.51570 0.26411 0.51618 0.26264 0.51575 0.27677 0.49757 0.20651 0.49734 0.20607 Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.479251 -0.720978 0.127883 0.194517 -0.506912 -0.502769 -0.411043 -0.398438 0.181930 0.194729 -0.645151 -0.341180 0.537448 -0.440758 0.210375 0.213129 0.220973 0.214703 0.201335 0.205278 0.202791 0.210571 0.289463 0.220184 0.221174 0.207482 0.295920 0.296594 0.00000 1.07756324e-01 2.13597824e-01 -1.37382588e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2739 0.5429 -0.0035 0.6081 -66.7218 -68.6711 -88.9299 5.7772 -0.2445 -0.6567 8.0525 6.1032 -14.1557 5.7772 -0.2445 -0.6567 -80.7483 18.5436 -0.1020 -18.0299 -13.3337 0.4452 9.2048 1.7677 0.2388 0.3124 -2781.9655 -753.8186 -133.8693 99.6963 -7.8220 61.6661 -1.7434 1.4573 1.5530 -611.9685 -611.8184 -183.0896 -6.2851 1.2830 -2.7976 0 -574.4271576 8.078E-9 8.41E-5 5.9868131,4.5375719,-10.5243849,4.2951959,-0.1817543,-0.4882466 C01 [X(C12H14N2)] 0.1077563 0.2135978 -0.0013738 @ -0.000329815 -0.000101293 -0.000158711 0.000093312 -0.000010730 0.000020041 0.000078543 0.000005830 0.000004977 0.000109048 -0.000093123 -0.000008141 -0.000046122 -0.000039873 -0.000027447 -0.000007240 0.000092227 0.000069525 0.000003752 -0.000018032 -0.000009585 0.000120368 0.000042388 -0.000004338 -0.000141689 0.000243972 0.000049940 0.000419216 -0.000045531 0.000081699 -0.000006664 -0.000085449 0.000037441 -0.000176535 0.000055055 -0.000031499 -0.000068064 0.000023692 -0.000004152 0.000067306 -0.000001662 -0.000005465 -0.000047538 0.000049148 -0.000023472 0.000028878 0.000062400 -0.000002768 0.000014381 -0.000066806 0.000028631 -0.000016347 -0.000081695 -0.000023240 -0.000048766 0.000079022 0.000001703 0.000061782 -0.000008041 -0.000006300 -0.000073288 -0.000023405 -0.000002878 0.000024385 -0.000008973 0.000008384 0.000045097 -0.000058558 0.000036385 0.000029302 0.000021946 -0.000005571 -0.000023385 -0.000030134 -0.000001663 -0.000001973 0.000014779 -0.000002038 -0.000045775 -0.000024426 -0.000008046 -0.000062170 0.000007272 -0.000013412 172.1418 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000014118 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31551.inp" -scrdir="/scratch/" chk=000014118-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 000014118 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000431 0.000084 0.012175 0.002979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.587475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.4305468117 168 392 168 50 50 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612824 0.000000 2.285502 5.080105 0.000000 1.404062 6.018494 1.397236 0.000000 3.729602 5.792653 1.511026 2.551044 0.000000 2.577259 7.499740 2.585795 1.504987 3.094482 0.000000 4.224784 7.273187 2.516293 2.839780 1.553456 2.567936 0.000000 3.831116 7.928083 2.874981 2.492175 2.569381 1.554036 1.550280 0.000000 2.294944 3.741966 1.450100 2.293828 2.685105 3.759223 3.922697 4.292609 0.000000 1.407640 4.227915 2.324593 2.288634 3.810127 3.739906 4.747863 4.725021 1.441134 0.000000 3.632601 2.455312 2.636202 3.696754 3.403180 5.129530 4.852843 5.478135 1.418839 2.469915 0.000000 2.563077 3.749174 3.669949 3.672957 5.104488 5.078027 6.132962 6.125006 2.487686 1.408428 2.877229 0.000000 4.207971 1.405716 3.862732 4.675014 4.799150 6.171696 6.210686 6.721858 2.448827 2.822680 1.417991 2.480186 0.000000 3.781123 2.451031 4.250399 4.652017 5.489004 6.136852 6.739852 6.981796 2.830131 2.417543 2.470337 1.408635 1.435284 0.000000 4.294103 5.887507 2.165900 3.187833 1.111110 3.690194 2.189747 2.948054 3.115419 4.285208 3.627091 5.506945 5.002758 5.785491 0.000000 4.392872 5.495295 2.167829 3.362282 1.108699 4.006129 2.191731 3.515632 2.946874 4.229674 3.285350 5.394629 4.679136 5.560483 1.773341 0.000000 3.004636 7.989549 3.215893 2.161606 3.685818 1.111026 2.944777 2.191538 4.311799 4.197550 5.665580 5.468143 6.660868 6.564681 4.471256 4.407095 0.000000 2.828925 8.079703 3.391198 2.169944 4.005968 1.109379 3.516646 2.195604 4.400648 4.126303 5.793448 5.350240 6.720128 6.520684 4.412266 4.994583 1.778275 0.000000 5.293292 7.939428 3.464831 3.903000 2.192819 3.523070 1.107095 2.189881 4.817960 5.760114 5.585271 7.129887 6.986358 7.644016 2.439597 2.595340 3.888647 4.358568 0.000000 4.364608 7.476680 2.883898 3.083011 2.185765 2.778540 1.108788 2.178532 4.181861 4.912889 5.111065 6.259060 6.412010 6.889224 3.086969 2.440736 2.726461 3.833945 1.782297 0.000000 4.713274 9.004544 3.937895 3.441873 3.526573 2.188489 2.193875 1.106812 5.358357 5.721731 6.550695 7.112926 7.796091 8.025006 3.894051 4.359116 2.438229 2.595631 2.485668 2.547313 0.000000 4.097690 7.937296 3.112972 2.859278 2.781357 2.184646 2.179540 1.108068 4.432272 4.898126 5.542438 6.254526 6.769714 7.059721 2.732940 3.834364 3.087465 2.441682 2.546860 3.090166 1.783043 0.000000 1.017201 6.367833 3.262649 2.158982 4.651657 2.879338 4.951464 4.322243 3.279169 2.164236 4.562693 2.934517 4.968433 4.299245 5.209037 5.352572 3.144781 2.815737 6.022018 5.032687 5.061042 4.600331 0.000000 4.485577 2.700343 2.977029 4.259477 3.235783 5.562818 4.755983 5.620219 2.190753 3.471094 1.097157 3.974367 2.185022 3.466357 3.318124 2.866285 6.113890 6.315213 5.305107 5.058066 6.666200 5.652206 5.465816 0.000000 2.911245 4.625828 4.514943 4.228372 6.001720 5.485032 6.889542 6.700094 3.488705 2.192361 3.973417 1.096259 3.471109 2.176108 6.427688 6.364922 5.794303 5.590503 7.926339 6.974710 7.620262 6.843366 2.898344 5.070526 0.000000 4.711612 2.667682 5.345687 5.689503 6.580265 7.155064 7.835155 8.054420 3.927163 3.415225 3.456187 2.171128 2.188963 1.097170 6.852134 6.617395 7.551493 7.479468 8.739498 7.962970 9.090211 8.118578 5.091448 4.362494 2.500184 0.000000 6.217160 1.014569 5.952758 6.782652 6.758204 8.282160 8.220368 8.810878 4.558254 4.809812 3.375533 4.056785 2.112916 2.653342 6.861364 6.486277 8.748520 8.803103 8.919845 8.399926 9.888720 8.816304 6.872859 3.711477 4.758614 2.433765 0.000000 6.168924 1.014714 5.266049 6.368736 5.719999 7.798431 7.232938 8.039494 4.080769 4.842207 2.673050 4.583499 2.112763 3.377440 5.733032 5.288933 8.307781 8.451792 7.779453 7.461930 9.103639 8.028384 7.006415 2.486523 5.529249 3.680370 1.743959 0.000000 C12H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:7,8,5,6,14,12,11,13,3,9,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s2s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s1;s11;s12;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6556511 0.4255596 0.3434646 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= 6328 NPrTT= 32214 LenC2= 5900 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.10D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.164037634453 -574.233422166215 -0.069384531762 -574.387008549104 -0.153586382889 -574.390970799292 -0.003962250188 -574.426388622497 -0.035417823205 -574.427005938692 -0.000617316195 -574.427070877327 -0.000064938635 -574.427086509354 -0.000015632027 -574.427087008708 -0.000000499354 -574.427156192934 -0.000069184226 -574.427156476664 -0.000000283730 -574.427156377142 0.000000099522 -574.427156555157 -0.000000178014 -574.427156558494 -0.000000003337 -574.427156558607 -0.000000000113 -574.427156558624 -0.000000000016 -574.427156558639 -0.000000000015 -574.427156559 17 5.714233298030e+02 -3.024316041721e+03 1.034035008548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 4.76D+02 1.42D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.20D+02 2.08D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 4.97D-01 1.00D-01. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.98D-04 1.85D-03. 49 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 2.33D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.95D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.08D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.206 8.088 145.279 -0.448 -1.249 75.122 384.746 31.401 298.834 -2.119 -5.119 122.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.200S 2017-04-20T11:43:20.000+02:00 -14.02032 -13.98527 -9.92681 -9.91688 -9.91157 -9.90036 -9.89103 -9.89004 -9.88626 -9.88561 -9.88302 -9.88144 -9.87499 -9.87432 -0.87490 -0.81568 -0.73988 -0.73345 -0.68691 -0.66140 -0.63632 -0.62984 -0.57656 -0.53384 -0.52832 -0.51671 -0.47584 -0.46636 -0.44909 -0.44564 -0.41348 -0.39455 -0.37563 -0.37413 -0.36427 -0.35875 -0.35102 -0.34038 -0.33327 -0.32440 -0.31927 -0.29766 -0.29042 -0.27904 -0.27132 -0.26572 -0.22862 -0.21817 -0.15744 -0.13978 -0.02287 0.02213 0.04712 0.06468 0.07626 0.09452 0.10909 0.10983 0.11516 0.12092 0.13345 0.13996 0.15424 0.15761 0.16330 0.16937 0.17935 0.18132 0.18866 0.19401 0.19879 0.21116 0.21595 0.22928 0.23185 0.24237 0.26698 0.26815 0.27193 0.28511 0.29208 0.29701 0.29983 0.31232 0.32359 0.32783 0.33402 0.35012 0.35998 0.36305 0.37355 0.38573 0.38681 0.39037 0.39559 0.40018 0.40405 0.42312 0.43550 0.43997 0.44534 0.45126 0.45752 0.46467 0.48205 0.49535 0.51016 0.52465 0.52879 0.53146 0.55417 0.59078 0.60269 0.61437 0.62099 0.63821 0.64986 0.65837 0.67345 0.68314 0.73493 0.76902 0.81383 0.83825 0.84724 0.86251 0.88939 0.90995 0.92739 0.95158 0.97360 0.98011 0.99531 1.00757 1.01650 1.04878 1.08074 1.09733 1.11498 1.12910 1.14024 1.14208 1.15574 1.18843 1.19898 1.22525 1.26850 1.28640 1.35726 1.39594 1.42548 1.44423 1.47812 1.53305 22.33694 22.51291 22.57178 22.59280 22.61326 22.62563 22.66431 22.69202 22.69524 22.73585 22.78602 22.84870 31.51294 31.54848 1-A. Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.479240 -0.720977 0.127921 0.194463 -0.506899 -0.502757 -0.411028 -0.398436 0.181975 0.194691 -0.645165 -0.341192 0.537438 -0.440745 0.210368 0.213124 0.220974 0.214704 0.201331 0.205271 0.202791 0.210566 0.289464 0.220186 0.221178 0.207479 0.295921 0.296595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.189776 -0.128461 0.127921 0.194463 -0.083407 -0.067079 -0.004426 0.014921 0.181975 0.194691 -0.424979 -0.120013 0.537438 -0.233267 0.00000 1.10358435e-01 2.12272501e-01 6.02462339e-05 2.15206386e+02 8.08835240e+00 1.45278695e+02 -4.48181689e-01 -1.24904505e+00 7.51218994e+01 -0.0006 -0.0005 -0.0005 5.5969 12.5749 16.5979 73.9306 107.3353 167.0360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.9173 107.3232 167.0237 173.7871 201.5490 243.9119 290.5562 310.2436 322.0143 346.4774 365.4043 377.1688 425.2039 445.5613 448.3054 496.3361 513.1342 575.5823 606.8250 647.3488 669.1497 700.7811 745.5033 786.1861 808.1198 819.5409 826.1125 850.6075 861.2640 908.5316 910.3088 918.1725 965.8649 987.4261 1034.9247 1077.7611 1088.8144 1130.0305 1132.9609 1147.5219 1151.2036 1210.7419 1232.4423 1234.9916 1247.7489 1256.8245 1282.6169 1322.8648 1334.1034 1337.7189 1339.1374 1364.9685 1414.9661 1449.3043 1459.1008 1464.7509 1467.1750 1474.9026 1477.0798 1498.0102 1584.0467 1604.4340 1635.4760 1648.5992 2945.1480 2945.4644 2974.6524 2979.3171 2997.8578 3000.9104 3037.7482 3047.6271 3114.1664 3119.0977 3139.6002 3575.4096 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