Gaussian 09 GINC-KIMIK2031 CBGUSER 000182639 EM64L-G09RevD.01 16-Oct-2017 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 214.96806999999995 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9468.inp" -scrdir="/scratch/" chk=000182639.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 4 3 19 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 2.1957 1.4362 0.9851 1.5353 1.5387 1.1128 1.519 1.1107 1.5304 1.1089 1.1073 1.5386 1.1097 1.1088 1.5343 1.1072 1.1077 1.1065 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 110.8416 110.2006 103.5808 108.7399 110.6117 111.8009 111.5822 109.3844 109.8168 103.4903 111.9455 110.1894 111.6704 111.0357 109.2537 109.1247 111.0395 111.059 105.143 110.0459 110.9083 110.7734 109.5796 109.7971 105.6463 111.3635 109.6707 109.9954 109.9131 109.9249 105.8241 111.3142 109.5325 109.9409 110.0502 109.9072 105.955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 19 19 19 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 3 3 3 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 -62.3106 179.3444 60.5573 67.5411 -170.5055 -45.5921 -178.5236 -56.5702 68.3432 -53.5146 68.4387 -166.6478 172.9995 50.1957 -64.2601 54.9396 -67.8642 177.68 -70.1932 167.003 52.5472 178.5558 57.1385 -59.8427 56.8505 -64.5668 178.452 -67.2388 171.3439 54.3627 -55.0531 -176.9384 67.07 66.7137 -55.1717 -171.1632 -176.669 61.4457 -54.5458 -56.1635 -178.0948 65.8666 66.0437 -55.8876 -171.9262 -178.345 59.7237 -56.3149 55.8115 177.4421 -66.238 177.5562 -60.8132 55.5066 -66.3524 55.2782 171.5981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2393 LenP2D= 8965. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.11D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00564 0.00658 0.00787 0.01925 0.02013 0.03652 0.04062 0.04166 0.04555 0.04758 0.04853 0.05032 0.05470 0.05651 0.05943 0.06146 0.07007 0.07807 0.08025 0.08096 0.08271 0.08599 0.08975 0.10131 0.10918 0.12010 0.13118 0.15274 0.16505 0.17028 0.17575 0.21854 0.27319 0.27759 0.28145 0.28586 0.29005 0.30626 0.32318 0.32619 0.32648 0.32717 0.32797 0.32863 0.32882 0.32923 0.32997 0.33147 0.40899 0.50761 RFO step: Lambda=-3.27897135D-07. 1 2 3 0.00088009 0.00000257 0.00000000 0.00000333 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4.28436 2.76476 1.88032 2.91053 2.92001 2.10291 2.90137 2.08644 2.92042 2.09285 2.08816 2.93845 2.09199 2.08684 2.92219 2.09031 2.09616 2.09057 2.09523 1.88909 1.96760 1.85225 1.93367 1.90645 1.89125 1.91196 1.90466 1.91587 1.77422 1.96848 1.92547 1.96477 1.94896 1.88840 1.88217 1.92622 1.94626 1.86887 1.91164 1.91344 1.92347 1.91184 1.93039 1.87267 1.93652 1.91401 1.91563 1.92505 1.90797 1.86325 1.93920 1.90155 1.91109 1.93265 1.91028 1.86762 -1.01574 -3.10199 1.10709 1.09240 -3.05662 -0.84288 -3.13620 -1.00203 1.21170 -1.05429 1.07988 -2.98957 3.10096 0.97773 -1.03817 0.97517 -1.14806 3.11922 -1.09387 3.06609 1.05018 3.13110 1.03288 -1.02455 1.00325 -1.09498 3.13078 -1.18941 2.99555 0.93811 -0.97922 -3.11016 1.13136 1.12201 -1.00893 -3.05060 -3.08628 1.06596 -0.97570 -0.97256 -3.10640 1.13964 1.12665 -1.00720 -3.04434 -3.09593 1.05342 -0.98373 0.97194 3.08764 -1.14074 3.09643 -1.07106 0.98375 -1.14315 0.97254 3.02735 0.00003 -0.00010 -0.00012 -0.00002 0.00007 0.00002 -0.00009 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00002 0.00004 0.00002 0.00004 0.00012 0.00005 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00006 0.00000 0.00001 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00118 -0.00031 -0.00008 -0.00027 0.00008 -0.00006 -0.00009 -0.00015 0.00027 -0.00006 -0.00001 0.00016 -0.00004 0.00004 -0.00001 0.00007 -0.00007 0.00003 -0.00006 0.00087 0.00050 0.00024 -0.00021 0.00010 -0.00003 -0.00063 0.00018 0.00005 -0.00037 0.00027 -0.00003 -0.00016 0.00004 0.00009 -0.00009 0.00014 0.00009 -0.00030 0.00023 0.00017 0.00039 -0.00021 -0.00033 -0.00025 0.00017 0.00029 -0.00009 0.00005 -0.00014 -0.00029 0.00018 0.00004 -0.00001 0.00008 -0.00004 -0.00027 0.00393 0.00337 0.00409 -0.00080 -0.00042 -0.00044 -0.00013 0.00025 0.00023 -0.00085 -0.00047 -0.00049 0.00057 0.00030 0.00065 -0.00023 -0.00050 -0.00015 0.00012 -0.00015 0.00020 -0.00007 -0.00005 -0.00008 -0.00053 -0.00051 -0.00054 -0.00058 -0.00057 -0.00059 0.00037 0.00000 0.00024 0.00061 0.00025 0.00049 0.00039 0.00002 0.00026 0.00074 0.00049 0.00079 0.00096 0.00071 0.00101 0.00032 0.00007 0.00037 -0.00063 -0.00040 -0.00070 -0.00011 0.00012 -0.00018 -0.00053 -0.00029 -0.00060 -0.00047 -0.00029 -0.00018 0.00000 0.00028 0.00014 -0.00040 0.00021 -0.00044 0.00008 0.00008 -0.00014 0.00012 0.00005 -0.00027 -0.00001 0.00021 0.00002 0.00019 -0.00006 0.00018 -0.00001 0.00022 -0.00022 0.00013 -0.00033 0.00009 -0.00005 -0.00002 0.00020 -0.00020 -0.00004 0.00017 -0.00001 -0.00017 0.00037 -0.00029 -0.00009 -0.00011 0.00027 -0.00013 0.00030 -0.00010 -0.00022 -0.00019 -0.00017 0.00008 -0.00020 0.00053 -0.00003 -0.00006 -0.00019 0.00016 -0.00016 0.00026 -0.00001 0.00207 0.00224 0.00252 0.00029 0.00042 0.00036 0.00024 0.00037 0.00031 -0.00021 -0.00007 -0.00013 -0.00016 -0.00072 -0.00053 -0.00025 -0.00081 -0.00062 -0.00008 -0.00064 -0.00045 0.00028 -0.00018 0.00000 0.00006 -0.00040 -0.00022 0.00021 -0.00025 -0.00007 -0.00026 0.00024 0.00033 0.00010 0.00059 0.00069 0.00005 0.00054 0.00064 -0.00041 -0.00005 -0.00002 0.00004 0.00040 0.00043 -0.00011 0.00025 0.00029 0.00051 0.00012 0.00017 0.00003 -0.00036 -0.00031 0.00019 -0.00020 -0.00015 0.00071 -0.00060 -0.00026 -0.00027 0.00037 0.00008 -0.00049 0.00006 -0.00017 0.00002 0.00007 0.00001 0.00008 0.00009 -0.00027 0.00006 0.00013 0.00005 0.00013 0.00080 0.00068 0.00022 0.00001 -0.00011 0.00010 -0.00096 0.00027 0.00001 -0.00039 0.00047 -0.00023 -0.00020 0.00022 0.00009 -0.00027 0.00051 -0.00019 -0.00038 0.00012 0.00044 0.00026 0.00009 -0.00043 -0.00047 -0.00003 0.00012 -0.00002 -0.00015 0.00039 -0.00033 0.00012 -0.00015 0.00015 -0.00008 0.00022 -0.00028 0.00600 0.00561 0.00662 -0.00052 0.00000 -0.00008 0.00011 0.00063 0.00054 -0.00106 -0.00053 -0.00062 0.00041 -0.00043 0.00012 -0.00048 -0.00131 -0.00077 0.00004 -0.00080 -0.00025 0.00022 -0.00024 -0.00008 -0.00046 -0.00091 -0.00075 -0.00037 -0.00082 -0.00066 0.00011 0.00023 0.00057 0.00071 0.00084 0.00117 0.00044 0.00057 0.00090 0.00032 0.00044 0.00077 0.00099 0.00111 0.00144 0.00020 0.00032 0.00065 -0.00012 -0.00027 -0.00053 -0.00009 -0.00024 -0.00050 -0.00034 -0.00049 -0.00075 4.28507 2.76415 1.88006 2.91026 2.92038 2.10299 2.90088 2.08650 2.92025 2.09286 2.08823 2.93846 2.09207 2.08693 2.92192 2.09037 2.09629 2.09062 2.09535 1.88989 1.96828 1.85248 1.93369 1.90634 1.89134 1.91100 1.90493 1.91587 1.77383 1.96896 1.92523 1.96457 1.94917 1.88849 1.88189 1.92673 1.94606 1.86848 1.91176 1.91388 1.92373 1.91193 1.92996 1.87219 1.93649 1.91413 1.91561 1.92489 1.90836 1.86292 1.93932 1.90140 1.91124 1.93258 1.91049 1.86734 -1.00974 -3.09638 1.11371 1.09189 -3.05661 -0.84296 -3.13609 -1.00140 1.21224 -1.05534 1.07934 -2.99019 3.10137 0.97731 -1.03805 0.97469 -1.14938 3.11845 -1.09383 3.06529 1.04993 3.13132 1.03264 -1.02463 1.00279 -1.09589 3.13002 -1.18978 2.99472 0.93745 -0.97912 -3.10993 1.13193 1.12272 -1.00809 -3.04943 -3.08585 1.06653 -0.97480 -0.97223 -3.10596 1.14042 1.12764 -1.00609 -3.04290 -3.09572 1.05373 -0.98307 0.97182 3.08736 -1.14126 3.09635 -1.07130 0.98326 -1.14349 0.97205 3.02660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000031 0.007210 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.003766e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 4 3 19 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 2.2672 1.463 0.995 1.5402 1.5452 1.1128 1.5353 1.1041 1.5454 1.1075 1.105 1.555 1.107 1.1043 1.5464 1.1061 1.1092 1.1063 1.1087 -DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 108.2367 112.7351 106.1262 110.7914 109.2318 108.3606 109.5472 109.1288 109.7711 101.6555 112.7859 110.3211 112.5729 111.6671 108.1975 107.8401 110.3644 111.5122 107.0782 109.5291 109.6321 110.2069 109.5405 110.6034 107.296 110.9542 109.6645 109.7574 110.2971 109.3184 106.7564 111.1079 108.9506 109.4974 110.7327 109.4508 107.0065 -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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 19 19 19 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 3 3 3 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 -58.1979 -177.7307 63.4317 62.59 -175.1312 -48.2936 -179.691 -57.4122 69.4253 -60.4063 61.8724 -171.29 177.6721 56.02 -59.4827 55.8728 -65.7793 178.718 -62.6741 175.6738 60.1711 179.399 59.1795 -58.7027 57.4819 -62.7376 179.3802 -68.1484 171.6321 53.7499 -56.1054 -178.1991 64.822 64.2862 -57.8075 -174.7865 -176.8311 61.0752 -55.9037 -55.7234 -177.9835 65.2968 64.552 -57.7081 -174.4278 -177.3837 60.3563 -56.3634 55.6881 176.9086 -65.3595 177.4125 -61.3671 56.3649 -65.4979 55.7226 -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 = -0.0001|-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|-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 0 214.96806999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.404619 0.000000 3.068567 1.436184 0.000000 2.195686 2.437775 1.535344 0.000000 4.494528 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-0.64212 0.23412 -0.01294 -0.18900 -1.07257 -0.68349 -1.29846 0.05677 0.25588 -0.18192 0.98865 0.65242 -0.12580 0.02752 -0.31227 0.00217 0.52060 0.29803 -0.22109 -0.14607 0.08234 0.10488 -0.49108 -0.19926 -0.30486 -0.02631 -0.00796 0.04429 0.00179 0.01734 -0.04011 -0.02449 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.03652 0.94694 0.78045 1.02236 1.03462 0.40114 0.81324 0.81223 0.02956 0.04070 0.04257 1.13230 0.85949 0.94129 0.91625 1.00669 1.16584 1.28711 0.20951 0.42521 0.48687 1.17446 0.81408 0.74706 0.51227 0.84847 0.78816 0.91011 0.06121 0.00219 0.14808 1.17455 0.81398 0.72721 0.77033 0.72625 0.88950 0.92462 0.17381 0.14689 0.34541 1.17428 0.81419 0.72625 0.61795 0.84359 0.90021 0.92552 0.06448 0.14428 0.21968 1.17428 0.81422 0.72472 0.61222 0.85242 0.89239 0.92395 0.01040 0.13114 0.17804 1.17427 0.81429 0.72215 0.61632 0.90221 0.86047 0.90567 0.16605 0.05810 0.17649 1.17428 0.81426 0.72428 0.62140 0.86502 0.88877 0.90884 0.10064 0.12135 0.18754 0.51474 0.24559 0.50599 0.17847 0.50920 0.26635 0.51159 0.25836 0.51008 0.26417 0.51158 0.25975 0.51444 0.27287 0.51372 0.28526 0.51392 0.27162 0.51330 0.28253 0.48690 0.17344 2.0531 -0.9321 -0.4248 2.2945 -64.0268 -69.0739 -63.7919 -1.9647 0.9757 -1.8251 1.6041 -3.4430 1.8389 -1.9647 0.9757 -1.8251 107.2238 39.2466 8.1472 43.7883 25.5401 -0.9356 40.2585 16.8170 -0.9868 0.8222 -1412.8399 -686.5474 -145.6717 -137.4487 3.4255 -127.4373 -12.2126 -16.6078 -4.9814 -342.9649 -278.2986 -136.3147 5.9048 -2.7810 -43.1939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.444132 0.000000 3.130629 1.463045 0.000000 2.267185 2.500880 1.540187 0.000000 4.556616 2.404995 1.545204 2.515485 0.000000 3.138840 3.862909 2.561462 1.535338 2.982829 0.000000 5.071107 3.799114 2.557213 2.952073 1.545422 2.557533 0.000000 4.573478 4.307110 2.992973 2.524143 2.547316 1.554959 1.546357 0.000000 3.225733 2.129480 1.112811 2.165708 2.185554 2.808284 2.823195 3.381737 0.000000 2.714880 2.688700 2.184562 1.104095 2.838378 2.208550 3.424010 2.867072 3.085622 0.000000 4.873151 2.589898 2.164032 2.778237 1.107486 3.393082 2.192270 2.834029 3.087054 2.649705 0.000000 5.287531 2.612458 2.157522 3.463665 1.105007 3.983047 2.204949 3.517820 2.489703 3.825930 1.779427 0.000000 3.242048 4.204011 2.831256 2.173680 3.391120 1.107031 2.834962 2.189733 2.623238 3.108696 4.070191 4.212080 0.000000 3.245141 4.671431 3.514247 2.179000 3.982404 1.104308 3.518674 2.201344 3.810382 2.518388 4.213290 5.026424 1.780993 0.000000 6.133656 4.583502 3.511163 3.950795 2.182290 3.519636 1.106144 2.191227 3.831478 4.246777 2.512898 2.549839 3.847615 4.364723 0.000000 5.210378 4.159223 2.842709 3.378830 2.185795 2.838615 1.109239 2.180945 2.655950 4.107481 3.105358 2.520278 2.666454 3.847793 1.778046 0.000000 5.319799 5.363460 3.992690 3.479574 3.512672 2.181525 2.196883 1.106283 4.198203 3.869288 3.852421 4.371097 2.497158 2.529112 2.551148 2.501814 0.000000 4.911682 4.491125 3.410096 2.804859 2.830187 2.190449 2.182292 1.108745 4.071003 2.701752 2.666823 3.848268 3.101552 2.513329 2.500886 3.094051 1.780640 0.000000 2.866162 0.995022 2.010402 2.666721 3.279627 4.113631 4.543185 4.862195 2.408822 2.899479 3.501173 3.535265 4.363834 4.799693 5.422768 4.803221 5.887422 5.088656 0.000000 2.3313535 0.6344392 0.5172797 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2392 LenP2D= 8940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.21D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -321.292872667535 -321.315027490753 -0.022154823218 -321.471658780566 -0.156631289813 -321.473544937568 -0.001886157002 -321.475561540587 -0.002016603019 -321.475602118898 -0.000040578310 -321.475604611243 -0.000002492346 -321.475604788990 -0.000000177746 -321.475604807961 -0.000000018971 -321.475604812144 -0.000000004183 -321.475604812199 -0.000000000055 -321.475604812200 -0.000000000001 -321.475604812 12 3.120582713321e+02 -1.494240401396e+03 4.853948213338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15347189. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.07760618e-01 -3.66705974e-01 -1.67121249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013595663 -0.003388459 -0.002274315 -0.007947808 0.021143077 0.008862524 -0.000357650 0.005762083 0.003684563 0.008705252 0.000529396 0.001595852 0.004313586 0.002379423 -0.002398565 0.001716836 -0.015851115 -0.002302506 0.010508983 0.001827646 -0.001171900 0.006938404 -0.003669173 0.001495542 0.004754828 -0.007414993 0.000269407 0.000422092 0.001686736 -0.004755394 -0.002627724 -0.003329724 -0.000269248 -0.002574666 -0.001243826 -0.001227051 -0.000586366 0.002577721 0.000745799 -0.000664829 0.002045504 -0.000131734 0.000059901 0.000017162 0.000054752 -0.001154717 -0.001050744 -0.001023299 -0.000759756 -0.000938216 -0.000513191 -0.000815333 0.001340234 0.001157123 -0.006335371 -0.002422731 -0.001798359 0.021143077 0.005274502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -321.479650127194 -321.479682522684 -0.000032395490 -321.479681527095 0.000000995588 -321.479683312767 -0.000001785672 -321.479683337124 -0.000000024357 -321.479683342782 -0.000000005658 -321.479683343271 -0.000000000489 -321.479683343286 -0.000000000015 -321.479683343286 -0.000000000001 -321.479683343 9 3.118442038966e+02 -1.486563833846e+03 4.816492516984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15346717. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 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 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 -18.759548 -9.963230 -9.958246 -9.914977 -9.908655 -9.904874 -9.902449 -0.931242 -0.770094 -0.695557 -0.678464 -0.621576 -0.559074 -0.551625 -0.514525 -0.464711 -0.426683 -0.410216 -0.408674 -0.380322 -0.355997 -0.346328 -0.331626 -0.319690 -0.301978 -0.292167 -0.285960 -0.267731 -0.233992 -0.229959 -0.222244 -0.078385 0.023410 0.030673 0.048766 0.069648 0.095532 0.099795 0.107581 0.114748 0.120830 0.124314 0.138431 0.158403 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-0.44984 0.30303 0.16195 0.19368 -0.32257 -0.28182 0.11333 0.03994 0.19833 0.17700 0.00598 -0.03663 0.02199 0.08231 -0.13539 0.23958 -0.41384 -0.16668 -0.13531 0.04367 -0.08896 0.37114 0.20037 -0.17416 -0.23179 0.30325 0.30389 -0.69276 -0.44006 0.02329 -0.17912 1.23350 -0.39777 -1.13850 0.15859 -0.38326 -0.32936 0.96802 0.68712 -0.20074 0.02579 -0.20341 -0.18667 0.43161 0.45525 -0.08822 -0.08983 -0.09198 0.13069 -0.44737 -0.21094 -0.38707 -0.02381 -0.01446 0.04228 0.00078 0.01135 -0.03914 -0.02312 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.03762 0.94801 0.77203 1.01961 1.03655 0.42167 0.82321 0.82751 0.02803 0.04058 0.04427 1.13236 0.85943 0.94484 0.92784 0.99535 1.13970 1.30184 0.21183 0.42229 0.49837 1.17447 0.81410 0.74424 0.51954 0.83837 0.78194 0.91642 0.05175 0.00565 0.14872 1.17462 0.81396 0.73161 0.75987 0.69893 0.88267 0.92619 0.19155 0.13304 0.31911 1.17429 0.81420 0.72650 0.62165 0.83780 0.90070 0.92445 0.06257 0.14633 0.21327 1.17430 0.81423 0.72570 0.62092 0.84486 0.88928 0.92538 0.01696 0.13293 0.18106 1.17429 0.81429 0.72219 0.62533 0.89963 0.85378 0.90437 0.16490 0.05954 0.17478 1.17431 0.81427 0.72423 0.62838 0.85748 0.88571 0.90831 0.10162 0.11934 0.18593 0.51430 0.26811 0.50914 0.18309 0.51035 0.27300 0.51167 0.25520 0.51094 0.26388 0.51248 0.25715 0.51412 0.27132 0.51282 0.28803 0.51355 0.27166 0.51269 0.28347 0.48213 0.18114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O C C C C C C H H H H H H H H H H H 0.000907 -0.433839 0.004800 -0.631558 -0.421763 -0.325625 -0.393097 -0.399581 0.217585 0.307773 0.216650 0.233125 0.225187 0.230367 0.214554 0.199155 0.214788 0.203846 0.336727 0.00000 9.57712748e-01 -4.42187460e-01 -1.42653269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4343 -1.1239 -0.3626 2.7056 -64.6120 -69.6998 -63.8609 -1.7383 0.9648 -1.6002 1.4455 -3.6422 2.1966 -1.7383 0.9648 -1.6002 113.3960 35.1907 5.4211 47.0171 24.7835 -2.1330 42.1897 16.1768 -1.5574 0.8639 -1470.9086 -697.4870 -143.2188 -137.7137 10.6974 -123.6637 -7.7435 -9.0452 -0.0925 -357.3378 -289.8185 -137.7097 6.0631 -0.6672 -43.3218 0 -321.4796833 3.186E-9 8.499E-5 1.074725,-2.7078715,1.6331465,-1.292393,0.7172971,-1.1897035 C01 [X(C6H11I1O1)] 0.9577127 -0.4421875 -0.1426533 @ -0.000032809 0.000013563 -0.000018013 -0.000043465 -0.000119133 -0.000183709 -0.000221384 0.000136560 0.000242887 0.000080439 -0.000092357 -0.000184150 0.000137636 -0.000187825 0.000000271 -0.000069683 0.000190593 0.000063538 -0.000076017 -0.000037734 0.000063672 -0.000055378 0.000072494 -0.000045124 0.000081467 0.000049352 -0.000022018 0.000013255 0.000023415 0.000008608 -0.000015095 0.000045632 0.000011410 0.000024311 0.000019895 0.000017648 -0.000014688 -0.000057007 -0.000033144 -0.000002921 -0.000051108 -0.000035973 0.000031961 -0.000033330 0.000004683 0.000041930 0.000027228 -0.000037631 -0.000000966 -0.000028801 -0.000003663 0.000014286 -0.000048275 0.000037076 0.000107120 0.000076838 0.000113635 214.96806999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182639 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11IO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.96806999999995 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9872.inp" -scrdir="/scratch/" chk=000182639-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 0 0 0 0 0 0 0 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 (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| 0.000463 0.000116 0.019082 0.004420 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.861352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.5906997417 103 231 103 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.444132 0.000000 3.130629 1.463046 0.000000 2.267184 2.500880 1.540187 0.000000 4.556616 2.404995 1.545203 2.515485 0.000000 3.138839 3.862909 2.561462 1.535339 2.982830 0.000000 5.071106 3.799114 2.557212 2.952073 1.545422 2.557534 0.000000 4.573477 4.307109 2.992972 2.524143 2.547315 1.554959 1.546357 0.000000 3.225732 2.129479 1.112811 2.165708 2.185554 2.808284 2.823194 3.381736 0.000000 2.714879 2.688701 2.184562 1.104094 2.838378 2.208550 3.424010 2.867072 3.085622 0.000000 4.873151 2.589898 2.164031 2.778237 1.107487 3.393082 2.192270 2.834029 3.087053 2.649705 0.000000 5.287531 2.612459 2.157522 3.463665 1.105008 3.983048 2.204949 3.517820 2.489702 3.825930 1.779427 0.000000 3.242048 4.204011 2.831256 2.173681 3.391121 1.107031 2.834962 2.189733 2.623238 3.108696 4.070191 4.212081 0.000000 3.245141 4.671431 3.514247 2.179000 3.982404 1.104308 3.518674 2.201345 3.810382 2.518388 4.213291 5.026425 1.780994 0.000000 6.133655 4.583502 3.511163 3.950795 2.182290 3.519635 1.106144 2.191226 3.831478 4.246777 2.512897 2.549839 3.847614 4.364723 0.000000 5.210378 4.159223 2.842709 3.378831 2.185795 2.838615 1.109239 2.180945 2.655951 4.107481 3.105358 2.520278 2.666454 3.847794 1.778046 0.000000 5.319799 5.363460 3.992689 3.479574 3.512672 2.181525 2.196883 1.106283 4.198202 3.869287 3.852421 4.371097 2.497158 2.529112 2.551147 2.501814 0.000000 4.911682 4.491126 3.410096 2.804860 2.830188 2.190450 2.182292 1.108746 4.071003 2.701752 2.666823 3.848269 3.101553 2.513330 2.500886 3.094052 1.780641 0.000000 2.866162 0.995022 2.010402 2.666721 3.279626 4.113632 4.543185 4.862195 2.408823 2.899479 3.501173 3.535265 4.363835 4.799693 5.422767 4.803222 5.887422 5.088656 0.000000 C6H11IO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/rA:19IOCCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.3313535 0.6344393 0.5172798 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= 2415 NPrTT= 11662 LenC2= 2392 LenP2D= 8940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.21D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -321.308580035240 -321.329650074112 -0.021070038872 -321.475160571230 -0.145510497118 -321.477323952538 -0.002163381308 -321.479569475906 -0.002245523369 -321.479619840515 -0.000050364609 -321.479623062637 -0.000003222122 -321.479623708663 -0.000000646026 -321.479623760602 -0.000000051939 -321.479623763509 -0.000000002908 -321.479623763572 -0.000000000062 -321.479623763566 0.000000000005 -321.479623764 12 3.118441516347e+02 -1.486563718467e+03 4.816492433272e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15346889. IVT= 51823 IEndB= 51823 NGot= 939524096 MDV= 925126228 LenX= 925126228 LenY= 925115178 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523799 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15344678. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.72D-15 1.67D-09 XBig12= 1.92D+02 8.58D+00. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.72D-15 1.67D-09 XBig12= 2.60D+01 1.44D+00. 57 vectors produced by pass 2 Test12= 3.72D-15 1.67D-09 XBig12= 3.85D-02 2.94D-02. 57 vectors produced by pass 3 Test12= 3.72D-15 1.67D-09 XBig12= 1.01D-05 4.56D-04. 27 vectors produced by pass 4 Test12= 3.72D-15 1.67D-09 XBig12= 9.16D-10 3.73D-06. 3 vectors produced by pass 5 Test12= 3.72D-15 1.67D-09 XBig12= 1.75D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.693 -1.158 79.212 4.218 -0.052 60.557 217.511 0.211 120.037 15.004 2.163 104.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT463.500S 2017-10-16T22:03:28.000+02:00 -18.75954 -9.96323 -9.95825 -9.91498 -9.90865 -9.90488 -9.90245 -0.93124 -0.77009 -0.69556 -0.67846 -0.62158 -0.55907 -0.55163 -0.51453 -0.46471 -0.42669 -0.41021 -0.40867 -0.38033 -0.35600 -0.34633 -0.33163 -0.31969 -0.30198 -0.29217 -0.28596 -0.26773 -0.23399 -0.22996 -0.22224 -0.07839 0.02341 0.03068 0.04876 0.06965 0.09553 0.09979 0.10758 0.11474 0.12083 0.12431 0.13844 0.15840 0.17173 0.17996 0.18131 0.18999 0.19149 0.20265 0.21138 0.23088 0.24111 0.28346 0.29369 0.29525 0.30229 0.31598 0.33810 0.35146 0.36728 0.39423 0.41101 0.43088 0.44617 0.44961 0.46320 0.47096 0.49512 0.54581 0.62494 0.68832 0.72035 0.76384 0.78466 0.82507 0.83644 0.91257 0.93363 0.95260 0.96755 0.98444 1.01076 1.03544 1.09216 1.10631 1.12027 1.13040 1.15878 1.17410 1.19163 1.26348 1.36818 1.41146 1.73224 13.11547 22.41866 22.55979 22.57144 22.62584 22.65369 22.66152 41.53238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O C C C C C C H H H H H H H H H H H 0.000893 -0.433877 0.005036 -0.631526 -0.421937 -0.325880 -0.393181 -0.399313 0.217528 0.307766 0.216688 0.233145 0.225244 0.230402 0.214554 0.199176 0.214763 0.203786 0.336732 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I O C C C C C C 0.000893 -0.097145 0.222564 -0.323760 0.027896 0.129767 0.020549 0.019236 0.00000 7.91763325e-01 -6.93071048e-01 -1.60706332e-01 1.30693183e+02 -1.15831227e+00 7.92120638e+01 4.21809487e+00 -5.17747497e-02 6.05572893e+01 -15.7118 -10.4246 -0.0007 -0.0006 0.0004 4.7372 93.3455 155.6748 166.8759 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 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 93.3286 155.6693 166.8710 195.0661 300.3323 321.4564 369.2251 407.4291 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