Gaussian 09 GINC-KIMIK2075 CBGUSER 000284861 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.05116099999987 0 1 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25208.inp" -scrdir="/scratch/" chk=000284861.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 2 3 4 10 20 21 16 22 16 9 9 14 11 12 13 17 14 18 15 16 15 19 1.6557 1.6557 1.4756 1.8252 0.9924 0.9924 1.3764 0.9983 1.2078 1.2175 1.2181 1.4808 1.3933 1.3919 1.4083 1.1038 1.4083 1.1035 1.4021 1.4795 1.4029 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 7 7 8 1 1 11 10 10 13 10 10 14 11 11 15 9 9 12 13 13 14 5 5 6 1 1 1 1 1 1 2 3 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 20 21 22 8 14 14 11 12 12 13 17 17 14 18 18 15 16 16 12 15 15 14 19 19 6 13 13 101.4602 114.7539 101.4416 114.7525 101.4426 120.3213 116.8899 116.8895 112.322 125.5781 117.2898 117.1321 118.4172 119.3876 122.1952 118.8423 122.3596 118.7981 118.1416 122.7269 119.1315 120.4994 121.312 118.1886 119.4413 119.3377 121.2211 119.1004 120.5751 120.3245 120.1566 110.9348 128.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 4 10 2 2 3 3 4 4 22 22 7 7 8 8 1 1 12 12 1 1 11 11 10 10 17 17 10 10 18 18 11 11 16 16 11 11 15 15 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 2 2 3 3 3 10 10 10 10 10 10 16 16 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 20 20 20 21 21 21 11 12 11 12 11 12 6 13 12 15 12 15 13 17 13 17 14 18 14 18 15 16 15 16 9 15 9 15 14 19 14 19 5 6 5 6 13 19 13 19 102.6041 -21.7233 -153.063 -102.6189 21.7093 153.0489 127.8226 -52.1775 -127.8305 52.1694 -0.0044 179.9955 0.0013 179.9984 -179.9945 0.005 0.0088 -179.9916 179.999 -0.0004 -0.0009 179.9998 -179.999 0.0 0.0009 179.9999 0.0003 -179.9996 179.9997 -0.0002 179.9992 -0.0004 0.0002 -179.9993 0.0002 -179.9993 -179.9999 0.0007 0.0002 179.997 -179.9998 -0.0029 -179.9997 -0.0002 -0.0002 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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= 6328 NPrTT= 32738 LenC2= 5550 LenP2D= 18442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.49D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00623 0.00830 0.01037 0.01603 0.01653 0.01728 0.02002 0.02020 0.02023 0.02056 0.02078 0.02098 0.02167 0.02677 0.05208 0.09208 0.09704 0.09780 0.11650 0.14175 0.15803 0.16000 0.16003 0.16012 0.16053 0.19462 0.21328 0.22743 0.23514 0.23557 0.24204 0.24609 0.25000 0.25000 0.25015 0.25280 0.26720 0.27928 0.32592 0.33305 0.33353 0.33720 0.35063 0.38956 0.41281 0.41803 0.42145 0.44556 0.45053 0.46355 0.46679 0.48233 0.49043 0.49369 0.50746 0.62680 0.93228 0.96375 1.00915 RFO step: Lambda=-5.42714664D-07. 1 2 0.00072076 0.00000070 0.00000074 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.27074 3.27075 3.00836 3.47496 1.87268 1.87268 2.63990 1.87944 2.36477 2.43411 2.43512 2.81855 2.66432 2.66306 2.67801 2.06875 2.66302 2.06592 2.67121 2.82382 2.65813 2.06740 1.82216 2.01678 1.75160 2.01675 1.75162 2.06311 2.01061 2.01059 1.91426 2.17552 2.05431 2.05336 2.05505 2.10836 2.11978 2.08324 2.10865 2.09130 2.05570 2.13490 2.09258 2.10019 2.12647 2.05652 2.07026 2.07509 2.13784 2.06962 2.10360 2.10996 2.14388 1.95371 2.18559 1.66822 -0.56671 -2.80624 -1.66849 0.56645 2.80598 2.20885 -0.93275 -2.20884 0.93275 0.00000 3.14159 0.00014 3.14144 -3.14155 0.00004 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00015 3.14144 -3.14144 -0.00015 3.14159 0.00000 -0.00001 3.14159 -0.00017 -0.00017 0.00037 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00004 0.00000 -0.00007 0.00001 -0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00015 -0.00003 0.00000 -0.00011 0.00006 0.00001 0.00006 0.00001 -0.00005 0.00007 0.00007 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00005 0.00007 -0.00006 0.00003 0.00002 -0.00013 0.00005 0.00008 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00023 0.00019 0.00016 -0.00010 -0.00010 0.00014 0.00004 0.00009 0.00017 0.00017 0.00041 -0.00002 0.00010 0.00001 -0.00001 -0.00020 -0.00002 0.00006 -0.00011 -0.00011 -0.00002 -0.00024 0.00038 -0.00031 0.00038 -0.00031 -0.00006 0.00068 0.00068 -0.00027 0.00024 -0.00012 -0.00012 0.00008 -0.00005 -0.00002 0.00010 -0.00008 -0.00001 -0.00027 -0.00004 0.00032 0.00002 0.00000 -0.00001 -0.00025 -0.00026 0.00051 -0.00032 0.00013 0.00020 -0.00020 0.00012 0.00007 0.00003 -0.00054 -0.00046 -0.00003 0.00053 0.00046 0.00021 0.00021 -0.00020 -0.00020 0.00000 0.00000 -0.00014 0.00016 -0.00005 -0.00006 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00016 0.00016 -0.00015 0.00016 0.00001 0.00000 0.00000 0.00000 -0.00024 -0.00024 0.00030 -0.00010 0.00006 0.00006 -0.00007 0.00004 -0.00002 -0.00004 -0.00005 -0.00010 -0.00013 0.00001 -0.00005 0.00009 0.00006 -0.00002 0.00006 -0.00033 0.00002 -0.00001 -0.00041 0.00017 0.00010 0.00016 0.00010 -0.00016 0.00022 0.00022 0.00002 -0.00044 0.00021 0.00024 0.00008 -0.00017 0.00009 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00013 0.00012 0.00009 0.00000 -0.00010 0.00004 0.00005 -0.00009 -0.00029 0.00011 0.00018 -0.00157 -0.00157 -0.00154 0.00157 0.00157 0.00154 0.00020 0.00020 -0.00018 -0.00018 0.00001 0.00001 0.00009 -0.00010 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 -0.00010 0.00010 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00047 -0.00047 0.00049 0.00006 -0.00004 -0.00004 0.00007 0.00008 0.00007 0.00013 0.00012 0.00032 -0.00015 0.00011 -0.00004 0.00007 -0.00014 -0.00004 0.00012 -0.00044 -0.00008 -0.00004 -0.00065 0.00054 -0.00022 0.00054 -0.00022 -0.00022 0.00090 0.00090 -0.00024 -0.00020 0.00009 0.00011 0.00016 -0.00023 0.00007 0.00006 -0.00003 -0.00003 -0.00028 -0.00002 0.00030 0.00003 -0.00014 0.00011 -0.00015 -0.00026 0.00041 -0.00029 0.00018 0.00011 -0.00048 0.00023 0.00025 -0.00154 -0.00210 -0.00200 0.00154 0.00210 0.00200 0.00041 0.00041 -0.00038 -0.00038 0.00001 0.00001 -0.00005 0.00006 -0.00007 -0.00007 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 3.27027 3.27028 3.00885 3.47502 1.87264 1.87264 2.63996 1.87952 2.36483 2.43424 2.43523 2.81887 2.66417 2.66316 2.67796 2.06882 2.66288 2.06588 2.67132 2.82339 2.65804 2.06736 1.82151 2.01732 1.75138 2.01730 1.75141 2.06290 2.01151 2.01149 1.91402 2.17532 2.05440 2.05347 2.05521 2.10813 2.11985 2.08329 2.10862 2.09127 2.05542 2.13488 2.09288 2.10022 2.12634 2.05663 2.07010 2.07483 2.13825 2.06933 2.10378 2.11007 2.14340 1.95394 2.18584 1.66668 -0.56881 -2.80824 -1.66695 0.56855 2.80798 2.20925 -0.93234 -2.20922 0.93237 0.00001 -3.14158 0.00009 3.14150 3.14157 -0.00003 0.00004 -3.14155 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00009 3.14150 -3.14150 -0.00009 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000058 0.003888 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.103946e-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 R22 1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 2 3 4 10 20 21 16 22 16 9 9 14 11 12 13 17 14 18 15 16 15 19 1.7308 1.7308 1.592 1.8389 0.991 0.991 1.397 0.9946 1.2514 1.2881 1.2886 1.4915 1.4099 1.4092 1.4171 1.0947 1.4092 1.0932 1.4135 1.4943 1.4066 1.094 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0002|-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 2 2 2 3 3 4 1 1 16 7 7 8 1 1 11 10 10 13 10 10 14 11 11 15 9 9 12 13 13 14 5 5 6 1 1 1 1 1 1 2 3 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 20 21 22 8 14 14 11 12 12 13 17 17 14 18 18 15 16 16 12 15 15 14 19 19 6 13 13 104.4019 115.5529 100.3591 115.5515 100.3607 118.2077 115.1992 115.1982 109.679 124.648 117.7033 117.6487 117.7458 120.7999 121.4543 119.3606 120.8168 119.8226 117.7832 122.3209 119.8959 120.3322 121.8379 117.8299 118.617 118.8937 122.4893 118.5804 120.5276 120.892 122.8355 111.9396 125.2249 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0001 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 3 4 10 2 4 10 2 2 3 3 4 4 22 22 7 7 8 8 1 1 12 12 1 1 11 11 10 10 17 17 10 10 18 18 11 11 16 16 11 11 15 15 9 9 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 2 2 2 3 3 3 10 10 10 10 10 10 16 16 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 20 20 20 21 21 21 11 12 11 12 11 12 6 13 12 15 12 15 13 17 13 17 14 18 14 18 15 16 15 16 9 15 9 15 14 19 14 19 5 6 5 6 13 19 13 95.5818 -32.4699 -160.7856 -95.5975 32.455 160.771 126.5577 -53.4424 -126.5571 53.4428 0.0 -180.0001 0.0081 179.9912 180.0023 0.0024 -0.0007 -180.0007 -180.0001 -0.0003 0.0 179.9998 -179.9997 0.0004 0.0001 -179.9997 -0.0003 179.9996 -180.0001 -0.0002 -179.9999 0.0 0.0 179.9999 0.0004 -179.9998 -179.9994 0.0003 0.0087 179.9913 -179.9915 -0.0088 179.9996 -0.0001 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 241.05116099999987 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.655659 0.000000 1.655665 2.563537 0.000000 1.475612 2.639053 2.639039 0.000000 5.229743 6.303247 6.303358 5.104687 0.000000 6.434063 7.301000 7.301055 6.743989 2.241385 0.000000 6.351450 6.496623 6.496520 7.573759 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74219 1.22740 0.95253 1.02830 1.04971 0.09410 1.83452 1.83250 1.82878 0.16362 0.16491 0.16622 0.63010 0.58618 0.54586 0.41752 0.15514 0.29073 1.13225 0.85960 0.92830 0.94373 1.12703 1.21640 1.13832 0.40121 0.51895 0.41666 1.13225 0.85960 0.92829 0.94373 1.12710 1.21638 1.13826 0.40128 0.51895 0.41660 1.13252 0.85916 0.95624 0.98218 1.15506 1.06047 1.18862 0.44307 0.34406 0.48195 1.13229 0.85946 0.94757 0.88372 1.21195 0.99133 1.26574 0.42825 0.20822 0.51643 1.13246 0.85920 0.97404 0.84094 1.08050 1.31041 1.01667 0.18777 0.44261 0.35824 1.13261 0.85891 0.98398 0.90646 0.92572 1.38138 1.04044 0.16057 0.42714 0.34804 1.13261 0.85891 0.98394 0.90607 1.20723 1.09995 1.04045 0.32578 0.26242 0.34827 1.15948 0.83052 0.90095 0.55626 0.98082 1.02074 0.98660 0.07351 0.16561 0.29091 1.17425 0.81397 0.73648 0.60136 0.90105 0.93997 0.81839 -0.00541 -0.10571 0.25770 1.17439 0.81385 0.75374 0.62845 0.92422 0.97460 0.70896 0.06500 0.18124 0.18328 1.17438 0.81389 0.75753 0.58849 0.92770 0.96858 0.71593 0.04317 0.18123 0.16166 1.17430 0.81392 0.75691 0.41906 0.92114 0.90982 0.80168 -0.23275 -0.11045 0.23668 1.17436 0.81388 0.76767 0.35523 0.92685 0.82038 0.84062 -0.24425 -0.07879 0.23348 1.17437 0.81388 0.75462 0.62459 0.98420 0.91685 0.71275 0.18952 0.15260 0.18297 1.17452 0.81382 0.80689 0.18421 0.88173 0.86472 0.74546 0.11856 0.12936 0.16113 0.49924 0.17718 0.49765 0.17653 0.49662 0.18051 0.46209 0.13189 0.46209 0.13189 0.46547 0.13736 -3.2801 -2.8156 -0.0002 4.3229 -96.4697 -106.9504 -93.4799 -13.3190 0.0013 -0.0009 2.4970 -7.9838 5.4868 -13.3190 0.0013 -0.0009 -61.6717 -106.6883 -0.0127 55.0023 31.9800 -0.0052 7.2432 2.3010 0.0052 0.0006 -2782.5693 -2003.3625 -201.5283 -129.9858 -0.0861 -245.3536 0.0241 -0.0475 0.0564 -1031.6795 -418.4303 -385.7180 0.0261 -0.0204 7.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.05116099999987 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.730802 0.000000 1.730807 2.735243 0.000000 1.591954 2.811941 2.811923 0.000000 5.296437 6.394252 6.394196 5.097506 0.000000 6.493142 7.368039 7.368017 6.785891 2.326644 0.000000 6.464858 6.621593 6.621618 7.740455 6.400389 5.007481 0.000000 5.393594 5.244642 5.244681 6.902362 7.201828 6.463244 2.281879 0.000000 5.324684 5.424413 5.424459 6.692259 6.160971 5.224769 1.288073 1.288608 0.000000 1.838867 2.742575 2.742610 2.946715 4.175198 4.878998 4.793805 4.174192 3.776836 0.000000 2.789844 3.855242 3.855270 3.251415 2.765346 3.706623 5.024380 5.022321 4.293670 1.409898 0.000000 2.832164 3.186766 3.186811 4.219611 5.048970 5.140220 3.646803 2.766089 2.494769 1.409229 2.459127 0.000000 4.118325 5.000302 5.000336 4.665713 2.396743 2.440494 4.184340 4.805117 3.787834 2.440366 1.417141 2.840282 0.000000 4.127217 4.493845 4.493888 5.359816 4.821164 4.289565 2.381183 2.380946 1.491514 2.413124 2.802156 1.409212 2.424678 0.000000 4.660614 5.272247 5.272284 5.569614 3.693668 2.885000 2.771487 3.646812 2.496124 2.822291 2.455536 2.468590 1.413541 1.406621 0.000000 5.329517 6.287542 6.287575 5.542674 1.396973 1.251380 5.085142 6.119746 4.985863 3.825207 2.544684 4.334095 1.494303 3.779906 2.490632 0.000000 2.909155 4.133022 4.133042 2.787768 2.407490 4.018365 6.094765 6.094322 5.388398 2.183501 1.094736 3.451442 2.179405 3.896884 3.444700 2.768367 0.000000 3.007653 2.982423 2.982471 4.563124 6.120582 6.207402 3.971054 2.422324 2.692857 2.197391 3.460097 1.093240 3.933240 2.171822 3.449242 5.426717 4.369737 0.000000 5.754619 6.318754 6.318791 6.632105 4.063307 2.577430 2.449538 3.991719 2.713924 3.916295 3.449395 3.457342 2.183122 2.180743 1.094021 2.693675 4.351201 4.346324 0.000000 2.332008 0.990980 3.252665 2.959059 7.046696 8.187850 7.591476 6.160503 6.394356 3.647820 4.651866 4.176937 5.860743 5.480130 6.220488 7.073733 4.761369 3.929989 7.266914 0.000000 2.332001 3.252782 0.990981 2.958957 7.046487 8.187704 7.591499 6.160600 6.394417 3.647808 4.651798 4.176983 5.860682 5.480155 6.220465 7.073647 4.761267 3.930096 7.266889 3.509074 0.000000 6.267915 7.359035 7.358940 5.972352 0.994559 2.413167 7.045685 8.039026 6.939394 5.167434 3.757974 6.001868 3.261794 5.669758 4.444283 1.968864 3.363623 7.082092 4.626565 7.985030 7.984765 0.000000 0.5010976 0.3584031 0.2210222 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= 173 173 173 173 173 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 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= 32738 LenC2= 5522 LenP2D= 18309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.02D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1191.09744909309 -1191.19191364536 -0.094464552263 -1188.05339474219 3.138518903168 -1191.37743834194 -3.324043599746 -1191.66568981661 -0.288251474676 -1191.70284035749 -0.037150540883 -1191.72297926542 -0.020138907921 -1191.73665092804 -0.013671662621 -1191.73844619418 -0.001795266145 -1191.73863885285 -0.000192658670 -1191.73872829819 -0.000089445341 -1191.73876832443 -0.000040026240 -1191.73878961465 -0.000021290221 -1191.73879323826 -0.000003623603 -1191.73887842555 -0.000085187291 -1191.73887861782 -0.000000192272 -1191.73887850515 0.000000112673 -1191.73887862584 -0.000000120694 -1191.73887867089 -0.000000045048 -1191.73887867272 -0.000000001832 -1191.73887867297 -0.000000000244 -1191.73887867301 -0.000000000046 -1191.73887867298 0.000000000035 -1191.73887867 23 1.188538268870e+03 -5.255691198275e+03 1.651256090460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29050587e+00 -1.10775756e+00 -6.85532091e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.058223305 0.077732045 0.000003620 -0.011895994 0.018360816 0.035338208 -0.011891794 0.018360703 -0.035339206 -0.050170334 -0.120589849 -0.000004141 -0.019502971 -0.021900747 0.000002324 0.070038539 0.010703899 0.000002974 0.097727921 0.002466360 -0.000006451 -0.060389550 0.076414399 0.000000673 -0.030181870 -0.062336205 0.000007922 -0.012607809 -0.002820951 0.000000284 0.000530588 -0.014581027 0.000000417 0.005572640 0.021040457 -0.000002192 0.001519402 0.001374111 0.000002835 -0.009028674 -0.015920704 -0.000001831 0.013024829 0.007275780 -0.000000972 -0.046393512 -0.007210321 -0.000006111 0.000670766 0.006652819 -0.000000352 0.002605714 -0.005974675 0.000001071 -0.005433444 -0.000905555 -0.000000004 0.003907776 0.002644624 -0.001251664 0.003907003 0.002644750 0.001252798 -0.000232532 0.006569272 -0.000000202 0.120589849 0.031016541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.77530340052 -1191.77534120290 -0.000037802373 -1191.77533510383 0.000006099066 -1191.77534297530 -0.000007871468 -1191.77534313000 -0.000000154704 -1191.77534317731 -0.000000047313 -1191.77534321296 -0.000000035644 -1191.77534322021 -0.000000007248 -1191.77534322045 -0.000000000248 -1191.77534322046 -0.000000000007 -1191.77534322047 -0.000000000005 -1191.77534322 11 1.187155567969e+03 -5.207376193900e+03 1.628054238911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 -76.526577 -18.839033 -18.820867 -18.820748 -18.816413 -18.816405 -18.794793 -18.770082 -14.231668 -10.069501 -10.005653 -9.979510 -9.978330 -9.975337 -9.971663 -9.970584 -6.497414 -4.714288 -4.714168 -4.711751 -1.131285 -1.045680 -0.994559 -0.976536 -0.966023 -0.956878 -0.903057 -0.853620 -0.776507 -0.758106 -0.675601 -0.653309 -0.644496 -0.571701 -0.562539 -0.525535 -0.519161 -0.490678 -0.489445 -0.484144 -0.468543 -0.450664 -0.447349 -0.434862 -0.431944 -0.423801 -0.386267 -0.383754 -0.381142 -0.365088 -0.363439 -0.342153 -0.316741 -0.309360 -0.302695 -0.290809 -0.289443 -0.283069 -0.277193 -0.267260 -0.263323 -0.262007 -0.257822 -0.159304 -0.129860 -0.093004 -0.064817 -0.036904 0.002696 0.007746 0.014549 0.030962 0.054385 0.055667 0.059165 0.074984 0.101784 0.114431 0.126155 0.130810 0.146169 0.165562 0.182983 0.194812 0.207893 0.220585 0.232312 0.259490 0.260651 0.265874 0.271811 0.290972 0.294405 0.312975 0.329953 0.335524 0.338075 0.363452 0.366151 0.371603 0.376846 0.384742 0.389251 0.408987 0.434511 0.435670 0.441391 0.472868 0.488603 0.512591 0.513834 0.534517 0.540869 0.552422 0.570170 0.582698 0.601108 0.601248 0.617959 0.624663 0.626848 0.651677 0.661148 0.664324 0.666650 0.700301 0.710514 0.730745 0.737102 0.747634 0.754394 0.766460 0.778424 0.806796 0.811549 0.817112 0.820193 0.834770 0.849159 0.873081 0.908161 0.942045 0.976398 1.000673 1.014647 1.056677 1.088222 1.098938 1.123703 1.248154 1.300392 1.309560 1.349328 1.400687 1.449967 1.531674 1.566506 1.677187 1.700133 1.741124 4.585763 4.638842 4.709315 6.172673 22.231113 22.446732 22.517550 22.551277 22.644314 22.647008 22.731759 31.321512 41.357311 41.426328 41.429364 41.441930 41.497149 41.513934 41.540590 166.531807 106.133118 29.116021 29.116558 29.116680 29.117112 29.118601 29.116986 29.118869 22.046733 15.956411 15.953844 15.952831 15.953580 15.953280 15.953347 15.952903 15.606927 14.674985 14.670477 14.674691 2.502412 2.511817 2.547036 2.819766 2.846437 2.755163 2.846725 1.587849 1.834083 1.715103 1.986632 1.763976 1.966739 1.948395 2.031827 1.900827 1.988955 1.626363 1.705035 1.816707 1.935135 1.984861 2.040676 2.347464 1.463500 2.343854 1.689004 1.522973 1.271608 2.194878 2.257365 2.288810 2.266373 1.947093 2.299055 1.566063 2.156918 1.964101 2.375683 2.277466 2.451172 2.342628 2.585299 2.409498 1.789974 1.900397 3.065095 2.173019 2.417400 2.224026 1.730228 2.205056 1.844896 2.846428 2.230176 2.083663 2.014027 2.001658 2.075475 2.069822 1.885089 2.494969 2.289309 1.812135 2.313201 1.302714 1.869150 1.542050 1.298868 1.367865 1.618022 1.548589 2.162425 1.521339 1.446301 1.972237 2.200353 2.265788 1.701806 2.612197 1.861488 2.162038 2.814852 2.277736 2.163851 1.576881 2.912029 1.957426 2.282665 2.089076 2.475764 2.628790 2.683086 2.548321 3.379969 2.366501 2.652675 2.630084 2.153637 2.050952 2.641917 2.500276 2.650282 2.616165 2.493327 2.765732 2.355802 2.525987 2.665097 2.547139 2.575942 2.861287 2.607131 2.465249 3.174320 2.730130 2.968804 2.522396 2.304521 2.759820 2.749342 2.769021 2.842909 2.973812 2.886385 2.998081 3.099123 2.919136 2.958974 2.655738 4.863711 2.818073 3.983770 3.280004 4.661196 4.867797 4.831366 5.071826 5.134095 5.347615 11.473913 11.488624 11.519307 25.435398 57.409963 57.405670 57.408665 57.403342 57.395406 57.399409 57.384697 80.066983 105.858644 105.852780 105.852843 105.851520 105.846330 105.841513 105.838006 431.390859 1.187155567969D+03 PT1661.600S 2018-03-29T08:41:59.000+02:00 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 P O O O O O O O N C C C C C C C H H H H H H 1.289691 -0.682437 -0.682440 -0.603323 -0.444953 -0.202837 -0.165271 -0.165636 0.034591 -0.132060 -0.407742 -0.332555 0.309689 0.390576 -0.506360 0.119607 0.323576 0.325823 0.322869 0.406015 0.406014 0.397165 0.00000 -18.81641 -18.79479 -18.77008 -14.23167 -10.06950 -10.00565 -9.97951 -9.97833 -9.97534 -9.97166 -9.97058 -6.49741 -4.71429 -4.71417 -4.71175 -1.13129 -1.04568 -0.99456 -0.97654 -0.96602 -0.95688 -0.90306 -0.85362 -0.77651 -0.75811 -0.67560 -0.65331 -0.64450 -0.57170 -0.56254 -0.52554 -0.51916 -0.49068 -0.48944 -0.48414 -0.46854 -0.45066 -0.44735 -0.43486 -0.43194 -0.42380 -0.38627 -0.38375 -0.38114 -0.36509 -0.36344 -0.34215 -0.31674 -0.30936 -0.30269 -0.29081 -0.28944 -0.28307 -0.27719 -0.26726 -0.26332 -0.26201 -0.25782 -0.15930 -0.12986 -0.09300 -0.06482 -0.03690 0.00270 0.00775 0.01455 0.03096 0.05439 0.05567 0.05917 0.07498 0.10178 0.11443 0.12615 0.13081 0.14617 0.16556 0.18298 0.19481 0.20789 0.22058 0.23231 0.25949 0.26065 0.26587 0.27181 0.29097 0.29440 0.31298 0.32995 0.33552 0.33808 0.36345 0.36615 0.37160 0.37685 0.38474 0.38925 0.40899 0.43451 0.43567 0.44139 0.47287 0.48860 0.51259 0.51383 0.53452 0.54087 0.55242 0.57017 0.58270 0.60111 0.60125 0.61796 0.62466 0.62685 0.65168 0.66115 0.66432 0.66665 0.70030 0.71051 0.73075 0.73710 0.74763 0.75439 0.76646 0.77842 0.80680 0.81155 0.81711 0.82019 0.83477 0.84916 0.87308 0.90816 0.94204 0.97640 1.00067 1.01465 1.05668 1.08822 1.09894 1.12370 1.24815 1.30039 1.30956 1.34933 1.40069 1.44997 1.53167 1.56651 1.67719 1.70013 1.74112 4.58576 4.63884 4.70932 6.17267 22.23111 22.44673 22.51755 22.55128 22.64431 22.64701 22.73176 31.32151 41.35731 41.42633 41.42936 41.44193 41.49715 41.51393 41.54059 166.53181 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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|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 -76.52658 -18.83903 -18.82087 -18.82075 -18.81641 -18.81641 -18.79479 -18.77008 -14.23167 -10.06950 -10.00565 -9.97951 -9.97833 -9.97534 -9.97166 -9.97058 -6.49741 -4.71429 -4.71417 -4.71175 -1.13129 -1.04568 -0.99456 -0.97654 -0.96602 -0.95688 -0.90306 -0.85362 -0.77651 -0.75811 -0.67560 -0.65331 -0.64450 -0.57170 -0.56254 -0.52554 -0.51916 -0.49068 -0.48944 -0.48414 -0.46854 -0.45066 -0.44735 -0.43486 -0.43194 -0.42380 -0.38627 -0.38375 -0.38114 -0.36509 -0.36344 -0.34215 -0.31674 -0.30936 -0.30269 -0.29081 -0.28944 -0.28307 -0.27719 -0.26726 -0.26332 -0.26201 -0.25782 -0.15930 -0.12986 -0.09300 -0.06482 -0.03690 0.00270 0.00775 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0.85949 0.93888 0.95194 1.10445 1.21232 1.11658 0.38381 0.52841 0.43344 1.13238 0.85949 0.93888 0.95194 1.10451 1.21234 1.11651 0.38387 0.52842 0.43338 1.13274 0.85902 0.96911 0.99995 1.15893 0.95930 1.18944 0.47442 0.35432 0.49835 1.13235 0.85939 0.95254 0.89259 1.19249 0.99053 1.26587 0.41914 0.21285 0.51388 1.13255 0.85913 0.97821 0.86097 1.04874 1.30786 1.01245 0.20165 0.45473 0.37049 1.13278 0.85880 0.99384 0.93037 0.87346 1.37666 1.03180 0.17706 0.44664 0.36351 1.13277 0.85880 0.99365 0.92961 1.18823 1.06152 1.03281 0.34620 0.27840 0.36432 1.15966 0.83047 0.89507 0.64575 0.95453 0.99202 0.96225 0.07154 0.15584 0.30992 1.17431 0.81400 0.73738 0.61556 0.88284 0.93239 0.81634 -0.00438 -0.08490 0.26172 1.17441 0.81386 0.75568 0.62802 0.92110 0.97161 0.70429 0.05814 0.18209 0.18491 1.17439 0.81391 0.75955 0.58587 0.92394 0.96726 0.71420 0.04179 0.18094 0.16423 1.17434 0.81394 0.75640 0.43673 0.91472 0.90279 0.79703 -0.22238 -0.11670 0.23860 1.17439 0.81391 0.76809 0.35791 0.92268 0.81118 0.84124 -0.23722 -0.10510 0.23080 1.17439 0.81388 0.75675 0.62505 0.98824 0.91029 0.70845 0.18429 0.13547 0.18070 1.17461 0.81386 0.80531 0.23232 0.86961 0.84844 0.73008 0.10893 0.12566 0.17142 0.50293 0.17153 0.50116 0.17123 0.49879 0.17086 0.46761 0.13402 0.46760 0.13402 0.46886 0.13292 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 P O O O O O O O N C C C C C C C H H H H H H 1.243739 -0.661717 -0.661715 -0.595562 -0.431634 -0.226786 -0.184903 -0.186308 0.022966 -0.145260 -0.394112 -0.326073 0.304520 0.422108 -0.477506 0.119765 0.325542 0.327611 0.330346 0.398375 0.398375 0.398228 0.00000 -1.40833645e+00 -1.06762363e+00 -7.77110715e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5796 -2.7136 -0.0002 4.4919 -95.1164 -107.9143 -95.4352 -16.2295 0.0017 0.0012 4.3722 -8.4257 4.0534 -16.2295 0.0017 0.0012 -76.9417 -107.7170 -0.0149 55.7417 37.4975 -0.0131 10.6862 2.9109 0.0015 -0.0031 -2791.4438 -2069.1404 -224.1180 -177.7661 -0.0660 -284.0796 0.0545 -0.0482 0.0543 -1050.1652 -444.9064 -399.3002 0.0441 -0.0275 1.2800 0 -1191.7753432 8.545E-9 9.938E-5 3.250626,-6.2642658,3.0136398,-12.0662721,0.0012631,0.0009178 C01 [X(C7H6N1O7P1)] -1.4083364 -1.0676236 -0.0000777 @ 0.000041191 0.000468867 -0.000000086 0.000034314 -0.000077487 -0.000197628 0.000034185 -0.000077500 0.000197550 -0.000085958 -0.000362677 0.000000057 0.000034049 0.000015296 0.000009839 -0.000004477 -0.000088121 0.000013477 0.000053980 0.000031873 0.000002454 0.000000740 0.000051117 0.000002446 -0.000046742 -0.000081554 -0.000007062 0.000073611 -0.000113151 -0.000001008 0.000007909 0.000073707 0.000001260 0.000014992 0.000116299 0.000000525 0.000033988 -0.000117196 0.000010567 -0.000091571 -0.000146697 0.000000980 0.000077794 0.000078381 0.000001458 -0.000164972 0.000211513 -0.000035786 -0.000012137 -0.000027879 0.000000085 -0.000012361 -0.000008272 0.000000057 -0.000001720 0.000005592 0.000000109 -0.000009953 0.000036193 0.000016794 -0.000009963 0.000036149 -0.000016816 0.000033102 -0.000024454 0.000000728 241.05116099999987 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284861 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H6NO7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.05116099999987 0 1 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22984.inp" -scrdir="/scratch/" chk=000284861-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 000284861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000100 0.004607 0.001080 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -8.807740e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.3911110566 180 420 180 63 63 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 0 241.05116099999987 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.730802 0.000000 1.730806 2.735243 0.000000 1.591953 2.811940 2.811922 0.000000 5.296438 6.394253 6.394196 5.097506 0.000000 6.493142 7.368039 7.368016 6.785891 2.326644 0.000000 6.464859 6.621593 6.621618 7.740454 6.400389 5.007481 0.000000 5.393594 5.244642 5.244681 6.902362 7.201828 6.463243 2.281878 0.000000 5.324684 5.424413 5.424459 6.692258 6.160971 5.224769 1.288074 1.288607 0.000000 1.838867 2.742575 2.742610 2.946714 4.175198 4.878998 4.793806 4.174191 3.776835 0.000000 2.789844 3.855242 3.855269 3.251414 2.765346 3.706623 5.024380 5.022321 4.293669 1.409898 0.000000 2.832164 3.186766 3.186811 4.219610 5.048971 5.140221 3.646803 2.766089 2.494769 1.409229 2.459128 0.000000 4.118325 5.000303 5.000335 4.665712 2.396742 2.440494 4.184341 4.805117 3.787834 2.440366 1.417141 2.840283 0.000000 4.127218 4.493845 4.493888 5.359816 4.821163 4.289565 2.381183 2.380946 1.491513 2.413125 2.802157 1.409213 2.424679 0.000000 4.660613 5.272247 5.272283 5.569613 3.693668 2.885001 2.771487 3.646811 2.496124 2.822291 2.455536 2.468590 1.413541 1.406620 0.000000 5.329517 6.287542 6.287574 5.542673 1.396973 1.251380 5.085142 6.119745 4.985863 3.825206 2.544684 4.334096 1.494303 3.779906 2.490632 0.000000 2.909155 4.133022 4.133041 2.787768 2.407491 4.018365 6.094766 6.094322 5.388398 2.183501 1.094736 3.451442 2.179405 3.896885 3.444701 2.768367 0.000000 3.007653 2.982423 2.982471 4.563124 6.120583 6.207403 3.971055 2.422325 2.692857 2.197391 3.460097 1.093240 3.933241 2.171823 3.449241 5.426718 4.369737 0.000000 5.754619 6.318755 6.318791 6.632104 4.063306 2.577430 2.449539 3.991718 2.713924 3.916295 3.449395 3.457342 2.183122 2.180743 1.094021 2.693675 4.351201 4.346325 0.000000 2.332008 0.990980 3.252665 2.959058 7.046696 8.187849 7.591476 6.160503 6.394355 3.647819 4.651866 4.176936 5.860742 5.480130 6.220488 7.073732 4.761369 3.929989 7.266914 0.000000 2.332000 3.252782 0.990980 2.958956 7.046487 8.187703 7.591499 6.160600 6.394416 3.647808 4.651798 4.176983 5.860682 5.480155 6.220464 7.073647 4.761267 3.930096 7.266889 3.509073 0.000000 6.267914 7.359035 7.358939 5.972351 0.994559 2.413167 7.045685 8.039025 6.939394 5.167434 3.757973 6.001868 3.261793 5.669757 4.444283 1.968864 3.363623 7.082092 4.626564 7.985030 7.984764 0.000000 C7H6NO7P 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 0 241.05116099999987 AuxInfo=1/0/N:15,11,12,13,14,10,16,9,5,6,7,8,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s7s8;s1;s10;s10;s11;s9s12;s13s14;s5s6s13;s11;s12;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5010976 0.3584031 0.2210222 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= 32738 LenC2= 5522 LenP2D= 18309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.02D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1191.09260656393 -1191.18147981552 -0.088873251594 -1185.04298767108 6.138492144442 -1191.22129405855 -6.178306387475 -1191.45205172583 -0.230757667273 -1191.61736765089 -0.165315925063 -1191.73384863451 -0.116480983623 -1191.74848732807 -0.014638693553 -1191.76553297056 -0.017045642495 -1191.77480878420 -0.009275813636 -1191.77515119658 -0.000342412381 -1191.77522971010 -0.000078513522 -1191.77524697324 -0.000017263143 -1191.77526461273 -0.000017639492 -1191.77527085318 -0.000006240446 -1191.77527206760 -0.000001214422 -1191.77534289589 -0.000070828291 -1191.77534306446 -0.000000168563 -1191.77534294091 0.000000123542 -1191.77534305421 -0.000000113300 -1191.77534308466 -0.000000030444 -1191.77534308542 -0.000000000762 -1191.77534308555 -0.000000000134 -1191.77534308556 -0.000000000008 -1191.77534308559 -0.000000000030 -1191.77534309 25 1.187155573848e+03 -5.207376327452e+03 1.628054299462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661795. 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= 16290 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= 1.07D-14 1.45D-09 XBig12= 4.45D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.07D-14 1.45D-09 XBig12= 8.47D+02 7.15D+00. 66 vectors produced by pass 2 Test12= 1.07D-14 1.45D-09 XBig12= 2.02D+00 2.43D-01. 66 vectors produced by pass 3 Test12= 1.07D-14 1.45D-09 XBig12= 3.84D-03 9.28D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.45D-09 XBig12= 1.08D-06 1.17D-04. 19 vectors produced by pass 5 Test12= 1.07D-14 1.45D-09 XBig12= 9.88D-11 9.42D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.45D-09 XBig12= 1.90D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.951 0.362 163.016 0.006 0.005 65.488 376.764 9.278 353.473 0.014 0.014 108.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.600S 2018-03-29T08:46:43.000+02:00 -76.52658 -18.83903 -18.82087 -18.82075 -18.81641 -18.81641 -18.79479 -18.77008 -14.23167 -10.06950 -10.00565 -9.97951 -9.97833 -9.97534 -9.97166 -9.97058 -6.49741 -4.71429 -4.71417 -4.71175 -1.13129 -1.04568 -0.99456 -0.97654 -0.96602 -0.95688 -0.90306 -0.85362 -0.77651 -0.75811 -0.67560 -0.65331 -0.64450 -0.57170 -0.56254 -0.52554 -0.51916 -0.49068 -0.48945 -0.48414 -0.46854 -0.45066 -0.44735 -0.43486 -0.43194 -0.42380 -0.38627 -0.38375 -0.38114 -0.36509 -0.36344 -0.34215 -0.31674 -0.30936 -0.30269 -0.29081 -0.28944 -0.28307 -0.27719 -0.26726 -0.26332 -0.26201 -0.25782 -0.15930 -0.12986 -0.09300 -0.06482 -0.03690 0.00270 0.00775 0.01455 0.03096 0.05439 0.05567 0.05917 0.07498 0.10178 0.11443 0.12616 0.13081 0.14617 0.16556 0.18298 0.19481 0.20789 0.22058 0.23231 0.25949 0.26065 0.26587 0.27181 0.29097 0.29440 0.31298 0.32995 0.33553 0.33808 0.36345 0.36615 0.37160 0.37685 0.38474 0.38925 0.40899 0.43451 0.43567 0.44139 0.47287 0.48860 0.51259 0.51383 0.53452 0.54087 0.55242 0.57017 0.58270 0.60111 0.60125 0.61796 0.62466 0.62685 0.65168 0.66115 0.66432 0.66665 0.70030 0.71051 0.73075 0.73710 0.74763 0.75439 0.76646 0.77842 0.80680 0.81155 0.81711 0.82019 0.83477 0.84916 0.87308 0.90816 0.94205 0.97640 1.00067 1.01465 1.05668 1.08822 1.09894 1.12370 1.24815 1.30039 1.30956 1.34933 1.40069 1.44997 1.53167 1.56651 1.67719 1.70013 1.74112 4.58576 4.63884 4.70932 6.17267 22.23111 22.44673 22.51755 22.55128 22.64431 22.64701 22.73176 31.32151 41.35731 41.42633 41.42936 41.44193 41.49715 41.51393 41.54059 166.53181 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 P O O O O O O O N C C C C C C C H H H H H H 1.243738 -0.661716 -0.661715 -0.595562 -0.431634 -0.226787 -0.184904 -0.186307 0.022966 -0.145263 -0.394114 -0.326064 0.304520 0.422100 -0.477499 0.119767 0.325542 0.327612 0.330344 0.398375 0.398375 0.398228 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 15 16 P O O O O O O O N C C C C C C C 1.243738 -0.263341 -0.263340 -0.595562 -0.033406 -0.226787 -0.184904 -0.186307 0.022966 -0.145263 -0.068573 0.001547 0.304520 0.422100 -0.147155 0.119767 0.00000 1.40406068e+00 -1.07323949e+00 7.88786844e-05 1.70951148e+02 3.62165742e-01 1.63016182e+02 5.81194910e-03 4.75699570e-03 6.54880786e+01 -50.4402 -3.9079 -3.0746 -0.0009 0.0003 0.0011 7.3486 17.6949 51.3295 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 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 -50.4253 17.5114 51.3248 55.0098 83.2378 86.4557 128.5552 161.1558 184.4403 193.2858 225.8735 273.3481 278.6643 318.1289 329.8389 339.3403 341.7050 412.7408 424.4453 448.3709 493.8639 525.8486 558.6592 602.4406 609.1905 666.0515 676.8256 705.9090 706.6576 734.1330 745.4318 826.0631 859.3781 946.0525 975.7459 981.3856 984.4183 990.5168 997.4272 1042.4447 1064.5181 1095.9060 1128.0481 1179.3539 1217.2372 1259.9463 1325.6138 1381.5320 1401.5067 1409.7735 1460.0504 1587.5061 1610.8186 1651.2826 3165.6892 3178.6641 3184.4259 3535.8478 3595.9335 3599.7604 1.5452 13.9483 13.8061 12.1452 8.7931 5.4518 10.7631 4.5157 4.4175 12.3068 8.3887 6.0845 2.7785 1.7010 4.7188 4.0710 7.5950 6.4705 7.3028 4.1274 8.6920 4.7508 5.2438 4.8402 1.3301 12.3519 3.3834 11.4532 3.9047 9.5929 6.2937 8.1958 10.0108 1.5492 1.4342 1.1801 5.1716 1.4171 1.9106 3.1853 3.0353 1.5049 1.4423 3.7008 9.4310 1.2308 2.7668 11.6167 9.6054 3.2432 4.0273 7.0998 7.3760 9.4114 1.0932 1.0930 1.0937 1.0644 1.0661 1.0665 0.0023 0.0025 0.0214 0.0217 0.0359 0.0240 0.1048 0.0691 0.0885 0.2709 0.2522 0.2679 0.1271 0.1014 0.3025 0.2762 0.5225 0.6494 0.7751 0.4889 1.2491 0.7740 0.9643 1.0350 0.2908 3.2285 0.9132 3.3626 1.1488 3.0461 2.0605 3.2951 4.3560 0.8169 0.8045 0.6696 2.9528 0.8192 1.1199 2.0394 2.0265 1.0649 1.0813 3.0327 8.2330 1.1512 2.8646 13.0634 11.1162 3.7977 5.0582 10.5421 11.2763 15.1198 6.4551 6.5067 6.5346 7.8407 8.1222 8.1424 34.6792 1.9613 0.0306 0.6016 1.6583 1.2690 0.4184 6.6543 6.5599 1.7144 31.3703 5.6408 32.6156 112.8066 6.9532 76.9134 57.1050 85.0814 8.1367 10.8090 1.1912 4.9907 14.9838 67.6947 121.3028 103.0182 24.2710 46.4578 49.6609 290.0151 14.1768 29.5304 0.0520 20.7904 12.1418 26.4897 6.8760 15.3810 3.5197 274.2832 193.0488 8.5418 70.2157 127.3418 163.3208 0.5902 81.4271 91.9492 6.7708 15.2726 23.0845 17.2946 14.1859 244.7165 9.3356 13.2703 10.9947 64.4595 73.5002 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