Gaussian 09 GINC-KIMIK2019 CBGUSER 000069210 EM64L-G09RevD.01 3-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 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11199.inp" -scrdir="/scratch/" chk=000069210.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 000069210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 7 8 5 7 15 6 8 16 9 11 12 10 13 14 8 17 18 19 20 21 22 1.2207 1.2207 1.4443 1.376 1.0159 1.4442 1.3762 1.0158 1.5148 1.0942 1.0943 1.5147 1.0943 1.0942 1.4979 1.0948 1.095 1.0972 1.0949 1.0948 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 9 9 11 4 4 4 10 10 13 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 3 8 8 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 122.9281 117.7441 119.3266 122.957 117.7339 119.308 111.4856 107.5787 107.5858 110.9121 110.9016 108.2213 111.4923 107.5762 107.5902 110.905 110.9059 108.2153 129.2817 117.9291 112.7814 129.2865 117.9273 112.7795 112.7842 112.7766 108.2924 111.231 105.5938 105.5927 112.77 112.7719 108.3095 111.2186 105.6018 105.6029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 15 15 15 5 5 15 15 8 8 8 16 16 16 6 6 16 16 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 9 11 12 9 11 12 1 8 1 8 10 13 14 10 13 14 2 7 2 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 2 4 0.0088 121.8174 -121.7915 179.6008 -58.5905 57.8006 -0.0191 178.927 -179.605 -0.6588 0.0097 121.8119 -121.8029 179.6243 -58.5735 57.8117 -0.0134 179.0078 -179.6221 -0.601 -63.5204 63.5188 179.9963 176.621 -56.3398 60.1377 56.3401 -176.6207 -60.1432 -63.5076 63.4986 179.9967 176.6373 -56.3565 60.1416 56.3658 -176.628 -60.1299 60.0163 -119.1263 -119.0605 61.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3386 LenP2D= 11821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00324 0.00567 0.00574 0.01106 0.01193 0.01446 0.02012 0.02632 0.03983 0.04370 0.04481 0.04960 0.05007 0.05537 0.05646 0.05697 0.05780 0.06173 0.09595 0.10185 0.12447 0.12884 0.14469 0.15047 0.15671 0.15971 0.16001 0.16001 0.16005 0.16150 0.21238 0.21889 0.22064 0.23559 0.24161 0.24984 0.25167 0.28144 0.30793 0.30891 0.34002 0.34068 0.34179 0.34252 0.34260 0.34268 0.34322 0.34327 0.34369 0.34621 0.37123 0.39024 0.43242 0.45007 0.46606 0.49748 0.52797 0.64887 0.95085 RFO step: Lambda=-4.53947878D-08. 1 2 3 0.00260498 0.00000364 0.00000000 0.00000274 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.40831 2.40831 2.77696 2.58023 1.94301 2.77697 2.58021 1.94299 2.91651 2.09245 2.08582 2.91662 2.09237 2.08582 2.92560 2.08550 2.08921 2.08831 2.08550 2.08918 2.08833 2.16047 2.11489 2.00733 2.16030 2.11503 2.00734 1.96202 1.90392 1.86118 1.92202 1.92988 1.88221 1.96217 1.90367 1.86125 1.92211 1.92957 1.88246 2.20718 2.12412 1.95188 2.20715 2.12415 1.95189 1.93123 1.94529 1.92035 1.89012 1.89176 1.88354 1.93109 1.94524 1.92041 1.89017 1.89172 1.88367 1.98506 -2.16100 -0.13260 -1.12084 1.01628 3.04469 0.02141 -3.12031 3.12931 -0.01241 1.97678 -2.16923 -0.14063 -1.12838 1.00880 3.03740 0.02214 -3.12028 3.12933 -0.01309 -1.05775 1.04660 3.13538 3.09856 -1.08027 1.00851 1.02015 3.12450 -1.06990 -1.05761 1.04668 3.13563 3.09885 -1.08005 1.00890 1.02027 3.12456 -1.06968 -3.12801 0.01437 0.01370 -3.12711 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00006 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00009 0.00001 0.00007 -0.00009 0.00002 -0.00007 0.00006 -0.00012 0.00003 0.00015 -0.00004 -0.00008 0.00008 -0.00013 0.00003 0.00015 -0.00004 0.00007 0.00001 -0.00008 0.00006 0.00003 -0.00010 -0.00002 -0.00002 0.00002 -0.00005 0.00007 0.00001 -0.00002 -0.00003 0.00003 -0.00005 0.00006 0.00001 0.00261 0.00263 0.00255 0.00245 0.00248 0.00239 -0.00011 0.00002 0.00003 0.00016 0.00259 0.00263 0.00254 0.00245 0.00249 0.00241 0.00000 -0.00010 0.00012 0.00002 0.00035 0.00026 0.00028 0.00031 0.00022 0.00023 0.00025 0.00016 0.00017 0.00037 0.00027 0.00028 0.00030 0.00021 0.00022 0.00024 0.00015 0.00016 -0.00010 -0.00001 -0.00022 -0.00013 0.00002 0.00002 0.00002 0.00005 0.00000 0.00004 0.00008 0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00003 -0.00005 0.00005 0.00001 0.00001 0.00005 0.00000 0.00001 0.00004 0.00001 -0.00003 0.00002 0.00006 -0.00004 -0.00002 0.00001 -0.00004 -0.00007 -0.00012 0.00005 0.00018 0.00005 -0.00010 0.00000 -0.00015 0.00007 0.00014 0.00007 -0.00002 -0.00005 0.00007 -0.00007 0.00000 0.00004 0.00005 0.00009 -0.00014 -0.00005 -0.00001 0.00006 0.00007 0.00005 -0.00014 -0.00002 -0.00002 -0.00022 -0.00040 -0.00024 -0.00042 -0.00059 -0.00044 0.00006 -0.00044 0.00025 -0.00026 0.00020 -0.00004 0.00008 0.00004 -0.00019 -0.00008 -0.00027 0.00010 -0.00012 0.00025 0.00061 0.00050 0.00058 0.00073 0.00062 0.00070 0.00056 0.00045 0.00053 0.00048 0.00039 0.00044 0.00068 0.00059 0.00064 0.00056 0.00046 0.00052 0.00027 -0.00008 0.00074 0.00039 -0.00003 -0.00004 0.00000 0.00008 0.00001 0.00001 0.00010 0.00001 0.00002 0.00001 -0.00007 0.00002 0.00001 -0.00006 0.00011 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00010 -0.00012 0.00003 0.00013 -0.00013 0.00001 -0.00005 0.00002 -0.00020 -0.00010 0.00019 0.00014 -0.00003 -0.00002 -0.00013 -0.00012 0.00022 0.00010 0.00014 -0.00002 -0.00013 0.00014 -0.00003 -0.00010 0.00003 0.00003 0.00010 -0.00019 0.00002 0.00000 0.00004 0.00004 0.00008 -0.00019 0.00004 -0.00001 0.00238 0.00224 0.00230 0.00203 0.00189 0.00195 -0.00005 -0.00043 0.00028 -0.00010 0.00278 0.00259 0.00262 0.00249 0.00230 0.00233 -0.00028 -0.00001 0.00000 0.00027 0.00096 0.00076 0.00085 0.00104 0.00084 0.00093 0.00081 0.00061 0.00070 0.00085 0.00066 0.00072 0.00099 0.00079 0.00086 0.00080 0.00061 0.00068 0.00016 -0.00009 0.00052 0.00027 2.40828 2.40828 2.77696 2.58031 1.94302 2.77698 2.58032 1.94300 2.91653 2.09246 2.08575 2.91665 2.09238 2.08575 2.92571 2.08552 2.08922 2.08834 2.08551 2.08919 2.08836 2.16056 2.11477 2.00736 2.16043 2.11490 2.00735 1.96196 1.90394 1.86099 1.92192 1.93007 1.88235 1.96213 1.90365 1.86112 1.92199 1.92979 1.88256 2.20733 2.12410 1.95175 2.20729 2.12411 1.95178 1.93125 1.94532 1.92045 1.88993 1.89178 1.88355 1.93113 1.94528 1.92049 1.88997 1.89176 1.88366 1.98744 -2.15876 -0.13029 -1.11881 1.01817 3.04664 0.02136 -3.12073 3.12959 -0.01251 1.97956 -2.16664 -0.13801 -1.12589 1.01109 3.03973 0.02186 -3.12029 3.12933 -0.01282 -1.05679 1.04736 3.13624 3.09961 -1.07943 1.00945 1.02096 3.12511 -1.06920 -1.05676 1.04734 3.13635 3.09984 -1.07925 1.00977 1.02108 3.12517 -1.06900 -3.12785 0.01428 0.01422 -3.12684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000015 0.009056 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001390e-07 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 7 8 5 7 15 6 8 16 9 11 12 10 13 14 8 17 18 19 20 21 22 1.2744 1.2744 1.4695 1.3654 1.0282 1.4695 1.3654 1.0282 1.5434 1.1073 1.1038 1.5434 1.1072 1.1038 1.5482 1.1036 1.1056 1.1051 1.1036 1.1055 1.1051 -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 = 0.0|-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 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 5 5 7 6 6 8 3 3 3 9 9 11 4 4 4 10 10 13 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 3 8 8 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 123.7855 121.1744 115.0114 123.7761 121.182 115.0121 112.4152 109.0865 106.638 110.1234 110.5739 107.843 112.4238 109.0725 106.6419 110.1289 110.556 107.8569 126.4622 121.7032 111.8346 126.4605 121.7046 111.8348 110.6511 111.4568 110.0277 108.296 108.3899 107.9191 110.6433 111.4541 110.0313 108.2986 108.3876 107.9261 -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 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 7 7 7 15 15 15 5 5 15 15 8 8 8 16 16 16 6 6 16 16 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 9 11 12 9 11 12 1 8 1 8 10 13 14 10 13 14 2 7 2 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 2 113.7357 -123.8161 -7.5972 -64.2193 58.2288 174.4478 1.2267 -178.7804 179.296 -0.7111 113.2609 -124.288 -8.0577 -64.6512 57.7999 174.0302 1.2686 -178.7791 179.2975 -0.7501 -60.6048 59.9657 179.6442 177.5346 -61.8949 57.7836 58.4503 179.0208 -61.3006 -60.5963 59.9704 179.6584 177.5512 -61.8821 57.8058 58.4574 179.0241 -61.288 -179.2219 0.8232 0.7848 -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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853192 0.000000 2.347423 3.297692 0.000000 3.298259 2.347654 2.875760 0.000000 2.946102 4.607487 1.444255 4.246801 0.000000 4.608552 2.946948 4.246402 1.444236 5.638858 0.000000 1.220687 2.333806 1.376009 2.394595 2.477866 3.773668 0.000000 2.333825 1.220690 2.394460 1.376207 3.773379 2.478362 1.497932 0.000000 2.541717 4.959181 2.446010 4.932569 1.514766 6.373667 2.758813 4.253126 0.000000 4.960845 2.543162 4.932276 2.446029 6.373458 1.514692 4.253914 2.759625 7.002865 0.000000 3.691563 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22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85922 0.97276 0.84273 1.29603 1.07774 1.03774 0.37030 0.27620 0.33194 1.13245 0.85922 0.97278 0.84272 1.29611 1.07766 1.03770 0.37049 0.27612 0.33182 1.15913 0.83119 0.82689 0.67651 0.97786 1.02825 1.12242 0.12623 0.22100 0.38957 1.15913 0.83119 0.82688 0.67657 0.97787 1.02824 1.12239 0.12619 0.22114 0.38951 1.17427 0.81430 0.73742 0.58747 0.76867 0.93866 0.95345 0.04976 0.14673 0.17848 1.17427 0.81430 0.73741 0.58745 0.76874 0.93862 0.95343 0.04979 0.14673 0.17844 1.17441 0.81397 0.79269 0.22892 0.93096 0.83290 0.78318 0.09594 0.10105 0.13464 1.17441 0.81397 0.79269 0.22896 0.93090 0.83282 0.78317 0.09602 0.10110 0.13453 1.17419 0.81434 0.72823 0.67617 0.90827 0.89999 0.92369 0.19270 0.14099 0.20563 1.17419 0.81434 0.72823 0.67611 0.90836 0.90004 0.92366 0.19264 0.14109 0.20551 0.52163 0.26395 0.52070 0.25547 0.52161 0.26402 0.52071 0.25546 0.49843 0.18663 0.49851 0.18660 0.51056 0.23519 0.51162 0.24552 0.51602 0.27607 0.51053 0.23527 0.51166 0.24548 0.51603 0.27599 0.0028 -6.4345 -0.0001 6.4345 -54.7694 -62.5070 -60.2499 0.0010 -4.9164 -0.0004 4.4060 -3.3315 -1.0744 0.0010 -4.9164 -0.0004 0.0451 -7.9234 -0.0099 0.0007 -7.8522 0.0035 0.0004 -3.5550 -0.0031 -2.5810 -1980.3718 -329.1883 -158.0921 0.0097 -16.7785 0.0167 -0.0061 -4.2009 0.0039 -395.8106 -365.0812 -81.9224 0.0081 -13.4064 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611195 0.000000 2.357271 2.731950 0.000000 2.731927 2.357245 3.605342 0.000000 2.946600 4.191633 1.469504 4.906373 0.000000 4.191633 2.946376 4.906280 1.469510 6.281896 0.000000 1.274425 2.468756 1.365399 2.415265 2.501056 3.830764 0.000000 2.468739 1.274425 2.415269 1.365389 3.830813 2.500944 1.548161 0.000000 3.989890 4.924066 2.504194 5.827573 1.543351 7.138309 3.544564 4.724221 0.000000 4.924918 3.983716 5.824063 2.504377 7.135565 1.543411 4.722506 3.541172 7.768072 0.000000 3.727085 4.635406 2.109417 5.554306 1.107277 6.883833 3.227545 4.428714 2.187208 7.888162 0.000000 2.477428 4.717111 2.075228 4.904521 1.103767 6.354868 2.550124 4.069452 2.190321 7.159907 1.786991 0.000000 4.634694 3.731070 5.556539 2.109212 6.885652 1.107234 4.429762 3.229776 7.892216 2.187299 7.399186 6.868016 0.000000 4.717124 2.478145 4.904855 2.075285 6.355194 1.103767 4.069665 2.550530 7.162868 2.190147 6.866536 6.609883 1.787113 0.000000 3.220165 2.227553 1.028197 3.775299 2.186525 4.874493 2.026977 2.429109 2.902947 5.832904 2.546984 3.019339 5.584126 4.643586 0.000000 2.227546 3.220142 3.775316 1.028185 4.874651 2.186600 2.429119 2.026967 5.837984 2.906183 5.580913 4.643130 2.544546 3.019194 4.197808 0.000000 3.797308 4.933446 2.783764 5.579689 2.191176 6.863223 3.491712 4.616135 1.103599 7.289362 3.105654 2.530221 7.683421 6.977466 3.250672 5.529050 0.000000 4.702920 4.817106 2.792051 6.132006 2.202841 7.323703 3.996421 4.906242 1.105564 7.970322 2.560207 3.115775 8.134248 7.184412 2.785926 6.317408 1.790599 0.000000 4.713675 5.988936 3.450418 6.800354 2.184341 8.153968 4.454921 5.740684 1.105085 8.785370 2.512108 2.539699 8.864983 8.219650 3.906636 6.720618 1.791270 1.787534 0.000000 4.934588 3.786474 5.573359 2.783794 6.858170 2.191128 4.612965 3.485803 7.287297 1.103597 7.677263 6.972285 3.105643 2.529928 5.519974 3.255207 6.729884 7.417820 8.322715 0.000000 4.818132 4.697142 6.128409 2.792256 7.320851 2.202849 4.904484 3.993126 7.970196 1.105547 8.130155 7.181290 2.560192 3.115620 6.312294 2.789681 7.419697 8.310846 8.923430 1.790614 0.000000 5.989669 4.708427 6.797346 3.450596 8.151566 2.184448 5.739290 4.452236 8.785314 1.105094 8.861388 8.217105 2.512428 2.539464 6.716186 3.909100 8.324503 8.923430 9.821463 1.791250 1.787608 0.000000 3.1280997 0.5547486 0.5192775 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3326 LenP2D= 11460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.812358299310 -494.526891042414 0.285467256897 -495.029363930192 -0.502472887778 -495.120381210370 -0.091017280178 -495.135806372938 -0.015425162567 -495.142070690023 -0.006264317086 -495.142251375623 -0.000180685599 -495.142254518710 -0.000003143087 -495.142225632353 0.000028886357 -495.142223734909 0.000001897444 -495.142225829765 -0.000002094856 -495.142225886612 -0.000000056848 -495.142225889331 -0.000000002718 -495.142225889610 -0.000000000279 -495.142225889640 -0.000000000030 -495.142225889648 -0.000000000009 -495.142225890 16 4.937964545433e+02 -2.271589874667e+03 7.257817535160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31094501. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11909932e-03 -2.53152311e+00 -4.57664804e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023890027 0.048394236 -0.030085298 0.023925144 0.048373791 0.030060356 0.003911187 0.002371918 -0.004910621 -0.003944516 0.002562240 0.004983293 -0.004687012 -0.003985070 0.003262991 0.004701476 -0.004037968 -0.003241053 0.026386454 -0.036866096 0.018471990 -0.026218743 -0.037042583 -0.018512629 -0.028934108 -0.000738741 -0.002655658 0.028802425 -0.000617380 0.002591869 -0.006955474 -0.008378633 -0.003455593 -0.007844076 -0.001391799 0.007396538 0.006935615 -0.008359404 0.003440554 0.007848032 -0.001383795 -0.007399063 0.005373969 -0.000109824 0.003131760 -0.005434357 -0.000189612 -0.003195237 0.003424442 0.002062455 -0.002738277 0.002759673 0.003820992 -0.000153937 -0.008719379 -0.005164606 0.002136634 -0.003410423 0.002025979 0.002759837 -0.002782267 0.003823952 0.000241889 0.008751967 -0.005170052 -0.002130345 0.048394236 0.015168506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.209597159935 -495.209699961436 -0.000102801501 -495.209699317309 0.000000644127 -495.209795821672 -0.000096504363 -495.209795757707 0.000000063965 -495.209795931945 -0.000000174238 -495.209796002681 -0.000000070735 -495.209796010268 -0.000000007587 -495.209796010651 -0.000000000383 -495.209796010662 -0.000000000012 -495.209796010667 -0.000000000005 -495.209796011 11 4.928524956360e+02 -2.218420063819e+03 6.996726353332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086109. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.744398 -18.744394 -14.033081 -14.033080 -10.006482 -10.006432 -9.940428 -9.940422 -9.896152 -9.896084 -0.965688 -0.939670 -0.860185 -0.845481 -0.702910 -0.693124 -0.614069 -0.583162 -0.545472 -0.527156 -0.507410 -0.445956 -0.422192 -0.409536 -0.404111 -0.387520 -0.378805 -0.371749 -0.352335 -0.346006 -0.340235 -0.330803 -0.317337 -0.313540 -0.311224 -0.249744 -0.230156 -0.218403 -0.198239 -0.074332 0.040982 0.067841 0.086168 0.092720 0.097735 0.100621 0.107763 0.121070 0.155686 0.156500 0.159813 0.165509 0.165542 0.167988 0.168582 0.194435 0.195655 0.196339 0.236024 0.237939 0.241624 0.246543 0.254105 0.263586 0.272906 0.278587 0.293011 0.298243 0.321707 0.344155 0.353688 0.382353 0.396581 0.399679 0.415151 0.441568 0.456891 0.471432 0.483017 0.540643 0.542280 0.591876 0.601283 0.628877 0.639455 0.671546 0.738969 0.777288 0.801274 0.816203 0.821131 0.873917 0.884717 0.884784 0.907009 0.925402 0.947940 0.977314 1.009344 1.048392 1.053066 1.068826 1.069353 1.082571 1.099680 1.102828 1.123030 1.142093 1.235392 1.277527 1.413762 1.420478 1.627174 1.708727 22.324973 22.508151 22.518338 22.546029 22.615352 22.615547 31.470520 31.478638 41.531773 41.556481 29.118024 29.118016 22.045350 22.045400 15.959471 15.954674 15.959311 15.959424 15.957396 15.957399 2.350012 2.617053 1.987792 2.241697 1.551022 1.478527 1.589816 1.480718 1.581397 1.579086 1.388770 1.298994 1.353445 1.264120 1.270937 1.228392 2.025533 1.442590 1.614398 1.727666 1.142774 1.435585 1.278883 1.152607 1.557527 2.271835 1.907642 2.094216 2.438751 2.158475 2.349345 1.331892 1.159895 1.708770 1.048340 1.025989 1.232223 1.730758 0.830940 0.965734 1.329693 1.457331 1.252519 1.290385 0.899697 1.714258 1.404620 1.307307 1.724263 1.278510 1.141863 1.504252 1.295205 1.257219 1.571032 1.327164 2.051853 1.507203 2.296688 1.688857 2.617183 2.342457 1.365204 2.710011 2.648961 2.264036 1.668282 1.758557 2.891028 3.507559 2.007516 2.408792 2.165835 2.343326 2.230731 2.088444 2.693636 2.655897 2.692701 2.815751 2.683527 2.996032 2.957610 2.927460 2.853930 2.881433 2.935791 3.004953 2.709863 2.489722 2.519622 2.586391 2.516381 2.738948 2.586844 2.573488 2.811862 2.690991 2.830414 2.647504 3.676285 3.542871 5.136927 5.188975 57.419360 57.408543 57.409103 57.382515 57.379688 57.379347 80.074750 80.073379 105.846069 105.844143 4.928524956360D+02 PT2908.100S Sat Jun 3 14:00:43 2017 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 O O N N C C C C C C H H H H H H H H H H H H -0.197114 -0.197064 -0.359065 -0.359125 -0.349184 -0.349178 0.111360 0.111430 -0.664199 -0.664177 0.214421 0.223823 0.214369 0.223832 0.314934 0.314892 0.254248 0.242857 0.207911 0.254200 0.242854 0.207975 0.00000 -10.00643 -9.94043 -9.94042 -9.89615 -9.89608 -0.96569 -0.93967 -0.86019 -0.84548 -0.70291 -0.69312 -0.61407 -0.58316 -0.54547 -0.52716 -0.50741 -0.44596 -0.42219 -0.40954 -0.40411 -0.38752 -0.37880 -0.37175 -0.35234 -0.34601 -0.34024 -0.33080 -0.31734 -0.31354 -0.31122 -0.24974 -0.23016 -0.21840 -0.19824 -0.07433 0.04098 0.06784 0.08617 0.09272 0.09774 0.10062 0.10776 0.12107 0.15569 0.15650 0.15981 0.16551 0.16554 0.16799 0.16858 0.19443 0.19566 0.19634 0.23602 0.23794 0.24162 0.24654 0.25410 0.26359 0.27291 0.27859 0.29301 0.29824 0.32171 0.34415 0.35369 0.38235 0.39658 0.39968 0.41515 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0.82804 0.69791 0.96361 1.14646 1.00179 0.07900 0.46834 0.15837 1.17430 0.81434 0.73330 0.61890 0.76263 0.91210 0.96350 0.04823 0.11739 0.19135 1.17430 0.81434 0.73331 0.61894 0.76257 0.91210 0.96350 0.04824 0.11751 0.19144 1.17454 0.81415 0.79210 0.25457 0.89304 0.74306 0.85773 0.12246 0.17731 0.05174 1.17454 0.81415 0.79209 0.25461 0.89306 0.74305 0.85773 0.12248 0.17726 0.05177 1.17426 0.81440 0.72739 0.67502 0.91165 0.87588 0.91854 0.19820 0.14669 0.20642 1.17426 0.81440 0.72742 0.67491 0.91152 0.87587 0.91862 0.19796 0.14672 0.20654 0.51371 0.26414 0.50851 0.23939 0.51373 0.26420 0.50852 0.23943 0.48020 0.17590 0.48020 0.17585 0.50905 0.25671 0.51012 0.27872 0.50880 0.27129 0.50905 0.25662 0.51012 0.27872 0.50880 0.27135 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 O O N N C C C C C C H H H H H H H H H H H H -0.284393 -0.284358 -0.333867 -0.333854 -0.336028 -0.336257 0.119299 0.119267 -0.648448 -0.648217 0.222145 0.252091 0.222074 0.252047 0.343899 0.343944 0.234242 0.211164 0.219906 0.234332 0.211164 0.219848 0.00000 -2.46846293e-04 -1.20558922e-01 5.80556399e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -0.3064 0.0001 0.3064 -43.3623 -60.7454 -67.6978 0.0553 -8.3969 0.0069 13.9062 -3.4769 -10.4293 0.0553 -8.3969 0.0069 -0.0406 21.6286 -0.0013 0.0111 8.0261 0.0030 0.0074 6.1944 -0.0021 -2.1252 -2203.4853 -215.0760 -351.5565 -1.4085 90.8947 -1.8718 0.5500 61.7409 0.5402 -442.2215 -454.6823 -93.0893 0.1338 33.2682 -0.4944 0 -495.209796 9.963E-9 1.844E-5 10.3389092,-2.5849617,-7.7539475,0.0411061,-6.2429061,0.0051526 C01 [X(C6H12N2O2)] -0.0002468 -0.1205589 0.0000581 @ 0.000029753 0.000014699 0.000008209 -0.000028123 -0.000008291 -0.000009199 -0.000004157 0.000018016 0.000006788 0.000012756 0.000007540 -0.000007085 -0.000016806 0.000030937 -0.000026889 0.000017328 0.000019779 0.000028292 -0.000009298 -0.000050635 -0.000057169 -0.000001428 0.000030352 0.000059228 -0.000007179 0.000009788 0.000003817 0.000006437 0.000010591 -0.000005185 0.000005746 -0.000013539 0.000021049 0.000027246 -0.000009084 0.000023213 -0.000007732 -0.000010310 -0.000016987 -0.000023089 -0.000009448 -0.000022092 -0.000012217 0.000007133 0.000000525 0.000011001 -0.000001296 -0.000003549 0.000003073 -0.000006967 0.000012708 -0.000000964 -0.000008661 -0.000007753 -0.000017172 -0.000008424 -0.000009925 -0.000003059 -0.000007035 -0.000014031 0.000001536 -0.000009999 0.000007106 0.000016350 -0.000005146 0.000008930 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000069210 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28637.inp" -scrdir="/scratch/" chk=000069210-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 000069210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000080 0.000026 0.018018 0.005960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.077488e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.6851520981 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611195 0.000000 2.357271 2.731950 0.000000 2.731927 2.357245 3.605342 0.000000 2.946599 4.191633 1.469503 4.906373 0.000000 4.191633 2.946377 4.906280 1.469511 6.281896 0.000000 1.274425 2.468756 1.365398 2.415265 2.501055 3.830765 0.000000 2.468739 1.274425 2.415268 1.365390 3.830813 2.500944 1.548161 0.000000 3.989890 4.924066 2.504194 5.827573 1.543350 7.138309 3.544564 4.724220 0.000000 4.924918 3.983716 5.824062 2.504377 7.135564 1.543411 4.722506 3.541171 7.768071 0.000000 3.727086 4.635406 2.109417 5.554306 1.107278 6.883834 3.227544 4.428713 2.187207 7.888162 0.000000 2.477428 4.717111 2.075228 4.904522 1.103767 6.354868 2.550124 4.069452 2.190320 7.159907 1.786991 0.000000 4.634694 3.731070 5.556539 2.109212 6.885652 1.107232 4.429762 3.229776 7.892215 2.187298 7.399186 6.868016 0.000000 4.717124 2.478144 4.904855 2.075286 6.355194 1.103767 4.069666 2.550531 7.162868 2.190147 6.866536 6.609883 1.787113 0.000000 3.220165 2.227553 1.028197 3.775299 2.186524 4.874494 2.026977 2.429110 2.902946 5.832904 2.546983 3.019339 5.584126 4.643587 0.000000 2.227546 3.220141 3.775315 1.028184 4.874651 2.186600 2.429119 2.026966 5.837983 2.906184 5.580912 4.643129 2.544547 3.019194 4.197807 0.000000 3.797308 4.933446 2.783764 5.579689 2.191175 6.863224 3.491712 4.616135 1.103599 7.289362 3.105653 2.530220 7.683421 6.977466 3.250672 5.529050 0.000000 4.702920 4.817106 2.792052 6.132007 2.202842 7.323704 3.996421 4.906242 1.105564 7.970322 2.560207 3.115775 8.134248 7.184413 2.785925 6.317408 1.790598 0.000000 4.713675 5.988936 3.450418 6.800355 2.184342 8.153969 4.454921 5.740684 1.105085 8.785370 2.512109 2.539699 8.864984 8.219651 3.906636 6.720618 1.791270 1.787535 0.000000 4.934588 3.786475 5.573358 2.783795 6.858170 2.191128 4.612966 3.485803 7.287296 1.103597 7.677263 6.972286 3.105643 2.529928 5.519974 3.255207 6.729885 7.417820 8.322716 0.000000 4.818132 4.697142 6.128409 2.792256 7.320851 2.202849 4.904484 3.993126 7.970196 1.105548 8.130155 7.181290 2.560192 3.115621 6.312294 2.789682 7.419697 8.310846 8.923430 1.790613 0.000000 5.989669 4.708427 6.797346 3.450596 8.151565 2.184448 5.739290 4.452235 8.785313 1.105094 8.861387 8.217105 2.512427 2.539464 6.716186 3.909100 8.324503 8.923429 9.821463 1.791249 1.787607 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCCC3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4s7;s5;s6;s5;s5;s6;s6;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1280997 0.5547486 0.5192775 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= 3570 NPrTT= 18012 LenC2= 3326 LenP2D= 11460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.912494414169 -494.986297354485 -0.073802940316 -495.068935606901 -0.082638252416 -494.556034303297 0.512901303604 -495.170372861459 -0.614338558162 -495.195424242088 -0.025051380629 -495.209414677357 -0.013990435269 -495.209696541948 -0.000281864591 -495.209705634614 -0.000009092666 -495.209801571410 -0.000095936796 -495.209801530836 0.000000040575 -495.209801682536 -0.000000151700 -495.209801749328 -0.000000066793 -495.209801755207 -0.000000005879 -495.209801755529 -0.000000000321 -495.209801755604 -0.000000000075 -495.209801755602 0.000000000002 -495.209801756 17 4.928524950821e+02 -2.218420072171e+03 6.996726232354e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31086317. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31080343. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.36D+02 7.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.78D+01 1.73D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 3.53D-01 9.93D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 6.77D-05 1.19D-03. 32 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.98D-09 7.21D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 2.02D-13 6.40D-08. 1 vectors produced by pass 6 Test12= 4.80D-15 1.45D-09 XBig12= 8.71D-17 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.504 -9.690 82.673 -0.034 0.054 59.942 165.140 -35.580 187.473 -0.112 0.304 86.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.500S Sat Jun 3 14:02:59 2017 -18.74440 -18.74440 -14.03308 -14.03308 -10.00648 -10.00643 -9.94043 -9.94042 -9.89615 -9.89608 -0.96569 -0.93967 -0.86018 -0.84548 -0.70291 -0.69312 -0.61407 -0.58316 -0.54547 -0.52716 -0.50741 -0.44596 -0.42219 -0.40954 -0.40411 -0.38752 -0.37881 -0.37175 -0.35233 -0.34601 -0.34023 -0.33080 -0.31734 -0.31354 -0.31122 -0.24975 -0.23016 -0.21840 -0.19824 -0.07434 0.04098 0.06784 0.08616 0.09272 0.09774 0.10063 0.10776 0.12107 0.15569 0.15650 0.15981 0.16551 0.16554 0.16798 0.16858 0.19443 0.19565 0.19634 0.23601 0.23789 0.24163 0.24654 0.25409 0.26358 0.27290 0.27859 0.29301 0.29821 0.32171 0.34414 0.35369 0.38236 0.39656 0.39968 0.41516 0.44157 0.45693 0.47139 0.48302 0.54065 0.54229 0.59188 0.60127 0.62889 0.63946 0.67155 0.73896 0.77729 0.80128 0.81618 0.82113 0.87392 0.88472 0.88478 0.90701 0.92542 0.94792 0.97730 1.00935 1.04839 1.05307 1.06882 1.06936 1.08257 1.09968 1.10281 1.12302 1.14210 1.23541 1.27754 1.41375 1.42047 1.62719 1.70874 22.32498 22.50815 22.51834 22.54603 22.61536 22.61555 31.47052 31.47864 41.53177 41.55648 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 O O N N C C C C C C H H H H H H H H H H H H -0.284373 -0.284340 -0.333769 -0.333756 -0.336150 -0.336385 0.119211 0.119183 -0.648384 -0.648146 0.222161 0.252132 0.222090 0.252088 0.343890 0.343936 0.234235 0.211156 0.219901 0.234324 0.211153 0.219842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.284373 -0.284340 0.010121 0.010179 0.138143 0.137793 0.119211 0.119183 0.016908 0.017173 0.00000 4.62333667e-04 -7.38315478e-04 1.20439635e-01 1.20503715e+02 -9.69037886e+00 8.26728006e+01 -3.41009838e-02 5.42918158e-02 5.99418698e+01 -0.0008 -0.0003 0.0002 5.2015 6.9304 16.8831 30.2123 34.2040 59.6242 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 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