Gaussian 09 GINC-KIMIK2063 CBGUSER 000285647 EM64L-G09RevD.01 28-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 246.15409999999986 0 1 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14330.inp" -scrdir="/scratch/" chk=000285647.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 000285647 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 11 18 13 31 11 14 6 9 14 7 11 20 8 12 10 13 10 21 22 15 23 16 17 16 24 25 26 27 28 19 29 30 32 33 34 1.3715 1.4653 1.3731 0.9933 1.2037 1.2159 1.4865 1.4239 1.4269 1.5139 1.5448 1.1361 1.4086 1.3988 1.4556 1.4125 1.3495 1.0929 1.0881 1.3997 1.0906 1.4032 1.4957 1.3941 1.0907 1.0884 1.1051 1.0988 1.1 1.5134 1.1052 1.1042 1.0959 1.1006 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 13 6 6 9 5 5 5 7 7 11 6 6 8 7 7 10 5 5 10 8 8 9 1 1 3 7 7 15 2 2 8 4 4 5 12 12 16 13 13 15 14 14 14 26 26 27 1 1 1 19 19 29 18 18 18 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 9 14 14 7 11 20 11 20 20 8 12 12 10 13 13 10 21 21 9 22 22 3 6 6 15 23 23 8 16 16 5 17 17 16 24 24 15 25 25 26 27 28 27 28 28 19 29 30 29 30 30 32 33 34 33 34 34 118.2101 111.8486 118.5894 117.3577 124.0498 113.3991 108.6168 108.1185 108.6704 110.187 107.6871 119.6857 119.3671 120.9365 119.5229 117.6076 122.8638 121.5561 115.8373 122.6062 120.9445 117.9001 121.155 123.2817 107.1247 129.5936 119.9875 119.967 120.038 122.9705 114.9622 122.0669 118.1385 124.1781 117.681 120.7112 119.6653 119.6234 118.6896 119.4729 121.8374 109.5859 112.8371 112.3232 106.8187 106.5977 108.3473 109.6414 100.6679 108.4642 113.3897 112.8624 111.0291 111.6176 111.2596 111.483 107.5885 107.8399 106.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 18 18 11 11 11 31 31 9 9 9 14 14 14 6 6 14 14 6 6 9 9 5 5 11 11 20 20 5 5 7 7 20 20 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 5 5 21 21 7 7 23 23 2 2 8 8 4 4 4 5 5 5 12 12 24 24 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 18 18 18 13 13 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 3 6 19 29 30 8 16 7 11 20 7 11 20 10 21 10 21 4 17 4 17 8 12 8 12 8 12 1 3 1 3 1 3 10 13 10 13 15 23 15 23 9 22 9 22 2 16 2 16 8 22 8 22 16 24 16 24 15 25 15 25 26 27 28 26 27 28 13 25 13 25 32 33 34 32 33 34 32 33 34 1.6585 -178.3966 77.154 -163.1004 -46.4934 1.0717 -179.1595 -29.3775 91.5422 -151.8716 151.2409 -87.8394 28.7468 19.6633 -160.5667 -160.9996 18.7704 -1.2256 179.3132 179.4297 -0.0314 20.6861 -160.4891 -100.2034 78.6214 142.0268 -39.1484 153.562 -26.4978 -82.6469 97.2933 36.699 -143.3607 -1.8994 178.9419 179.2946 0.136 -179.1069 -0.1031 -0.2972 178.7066 -10.0189 169.7466 169.0935 -11.141 179.861 0.1083 0.7326 -179.0201 1.0055 -178.7524 -178.7488 1.4934 0.2152 -179.9362 -178.7879 1.0607 -179.959 0.1399 -0.1878 179.9111 -2.0724 -120.9587 116.2123 177.3533 58.467 -64.3621 0.0237 179.9223 -179.825 0.0736 169.9228 -69.8812 49.252 58.2987 178.4947 -62.3721 -69.0507 51.1452 170.2785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9440 LenP2D= 30778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00380 0.00512 0.00780 0.00826 0.00955 0.01226 0.01433 0.01452 0.01680 0.01822 0.01963 0.01977 0.02007 0.02035 0.02067 0.02099 0.02104 0.02120 0.02134 0.02260 0.03594 0.04241 0.05123 0.05205 0.05626 0.05674 0.05829 0.06482 0.06798 0.07190 0.07620 0.11647 0.13750 0.14695 0.15804 0.15989 0.15997 0.15999 0.16000 0.16010 0.16039 0.16052 0.16112 0.16170 0.16260 0.16650 0.19523 0.21611 0.22123 0.22362 0.23548 0.23569 0.24312 0.24844 0.24911 0.24964 0.25028 0.25688 0.27003 0.28074 0.30354 0.30423 0.31009 0.32027 0.33088 0.33158 0.33243 0.33382 0.33633 0.33714 0.33807 0.33864 0.34151 0.34348 0.34746 0.34793 0.35011 0.35041 0.36086 0.36650 0.37819 0.39801 0.41076 0.41376 0.43814 0.44171 0.45414 0.45609 0.47067 0.48953 0.49335 0.50931 0.53047 0.86869 1.02749 RFO step: Lambda=-8.33254287D-08. 1 2 3 0.00139955 0.00000106 0.00000000 0.00000076 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.61929 2.83434 2.65684 1.86781 2.35982 2.39377 2.80401 2.65863 2.66894 2.89254 2.94025 2.08466 2.69710 2.66120 2.76419 2.69767 2.58471 2.06074 2.07014 2.67471 2.06771 2.66616 2.87378 2.66286 2.06892 2.06693 2.07768 2.08709 2.09036 2.89210 2.08158 2.08642 2.08994 2.08350 2.08492 2.03497 1.94810 2.08458 2.02473 2.16458 1.97222 1.89214 1.88161 1.94444 1.92294 1.84503 2.08650 2.08650 2.10935 2.07238 2.06074 2.14921 2.13048 2.02907 2.12360 2.10889 2.12821 2.04598 2.17855 1.91058 2.19403 2.09263 2.08779 2.10237 2.14528 2.02277 2.11512 2.09052 2.13874 2.05393 2.10123 2.09439 2.08756 2.08714 2.07047 2.12549 1.87839 1.96094 1.93915 1.90486 1.88999 1.88914 1.92474 1.80687 1.89145 1.96159 1.94810 1.92497 1.91343 1.93363 1.93607 1.89051 1.89132 1.89778 0.01803 -3.12984 1.49381 -2.68738 -0.64336 -0.07132 3.06293 -0.51004 1.65422 -2.63932 2.77181 -1.34712 0.64253 0.29791 -2.83510 -2.99585 0.15432 -0.03928 3.10324 -3.03345 0.10907 0.40782 -2.77729 -1.72745 1.37062 2.51373 -0.67138 2.80448 -0.34346 -1.29794 1.83730 0.79086 -2.35708 -0.09271 3.09205 3.09299 -0.00544 -3.08219 0.02942 0.01530 3.12691 -0.15753 2.99972 2.93857 -0.18737 3.12373 -0.01014 0.02735 -3.10653 0.05812 -3.09841 -3.09251 0.03414 -0.00972 3.13306 -3.12108 0.02170 -3.11870 0.01010 0.01569 -3.13870 -0.12066 -2.21808 1.94572 3.01998 0.92256 -1.19682 -0.00563 -3.13401 3.13478 0.00640 3.07067 -1.12693 0.98256 1.06433 -3.13327 -1.02378 -1.10901 0.97658 3.08606 0.00001 -0.00001 0.00001 0.00003 -0.00007 0.00004 0.00000 0.00003 -0.00008 0.00002 -0.00008 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00016 -0.00006 0.00002 0.00008 0.00003 0.00010 -0.00004 -0.00002 -0.00015 0.00012 -0.00028 0.00014 -0.00009 -0.00003 -0.00009 -0.00004 0.00000 0.00003 -0.00002 -0.00007 -0.00003 -0.00008 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00006 -0.00002 -0.00001 -0.00008 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0.00017 0.00016 0.00025 0.00023 -0.00050 -0.00060 -0.00050 -0.00060 -0.00071 -0.00060 0.00010 0.00012 0.00008 0.00009 -0.00060 -0.00056 -0.00038 -0.00058 -0.00055 -0.00037 -0.00060 -0.00057 -0.00039 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00001 0.00003 0.00009 -0.00009 0.00007 -0.00017 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00011 -0.00002 0.00005 -0.00005 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00008 0.00013 0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00009 0.00012 0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00008 0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00011 0.00008 -0.00008 -0.00002 -0.00005 0.00008 0.00002 0.00006 -0.00010 -0.00007 0.00001 0.00017 -0.00002 -0.00006 0.00002 -0.00006 -0.00005 0.00005 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0.00025 -0.00035 -0.00039 -0.00036 -0.00040 -0.00044 -0.00041 0.00011 0.00025 0.00005 0.00018 -0.00136 -0.00121 -0.00115 -0.00137 -0.00122 -0.00115 -0.00128 -0.00112 -0.00106 2.61946 2.83427 2.65687 1.86788 2.35977 2.39386 2.80401 2.65870 2.66870 2.89273 2.93980 2.08478 2.69700 2.66119 2.76409 2.69766 2.58468 2.06076 2.07012 2.67463 2.06769 2.66608 2.87375 2.66286 2.06891 2.06690 2.07764 2.08707 2.09033 2.89207 2.08162 2.08641 2.08995 2.08342 2.08489 2.03501 1.94796 2.08465 2.02473 2.16443 1.97222 1.89219 1.88160 1.94441 1.92270 1.84528 2.08660 2.08640 2.10935 2.07249 2.06070 2.14915 2.13050 2.02909 2.12356 2.10884 2.12826 2.04599 2.17839 1.91067 2.19411 2.09263 2.08778 2.10238 2.14510 2.02286 2.11520 2.09048 2.13857 2.05413 2.10127 2.09436 2.08756 2.08706 2.07056 2.12549 1.87824 1.96089 1.93919 1.90500 1.89004 1.88912 1.92492 1.80684 1.89146 1.96148 1.94802 1.92501 1.91332 1.93369 1.93602 1.89066 1.89123 1.89783 0.01784 -3.13005 1.49430 -2.68695 -0.64290 -0.07376 3.06068 -0.50960 1.65465 -2.63858 2.77277 -1.34617 0.64379 0.29825 -2.83471 -2.99606 0.15416 -0.03930 3.10327 -3.03294 0.10963 0.40667 -2.77822 -1.72864 1.36965 2.51240 -0.67249 2.80373 -0.34422 -1.29868 1.83656 0.78997 -2.35798 -0.09159 3.09285 3.09388 -0.00486 -3.08253 0.02914 0.01518 3.12686 -0.15789 2.99855 2.93854 -0.18820 3.12321 -0.01086 0.02649 -3.10758 0.05774 -3.09802 -3.09295 0.03447 -0.00996 3.13288 -3.12138 0.02146 -3.11850 0.01016 0.01607 -3.13846 -0.12101 -2.21847 1.94536 3.01958 0.92212 -1.19724 -0.00552 -3.13377 3.13483 0.00658 3.06931 -1.12814 0.98141 1.06296 -3.13449 -1.02494 -1.11028 0.97545 3.08500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.008777 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835452e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 11 18 13 31 11 14 6 9 14 7 11 20 8 12 10 13 10 21 22 15 23 16 17 16 24 25 26 27 28 19 29 30 32 33 34 1.3861 1.4999 1.4059 0.9884 1.2488 1.2667 1.4838 1.4069 1.4123 1.5307 1.5559 1.1032 1.4272 1.4082 1.4627 1.4275 1.3678 1.0905 1.0955 1.4154 1.0942 1.4109 1.5207 1.4091 1.0948 1.0938 1.0995 1.1044 1.1062 1.5304 1.1015 1.1041 1.106 1.1025 1.1033 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 13 6 6 9 5 5 5 7 7 11 6 6 8 7 7 10 5 5 10 8 8 9 1 1 3 7 7 15 2 2 8 4 4 5 12 12 16 13 13 15 14 14 14 26 26 27 1 1 1 19 19 29 18 18 18 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 9 14 14 7 11 20 11 20 20 8 12 12 10 13 13 10 21 21 9 22 22 3 6 6 15 23 23 8 16 16 5 17 17 16 24 24 15 25 25 26 27 28 27 28 28 19 29 30 29 30 30 32 33 34 33 34 34 116.5951 111.618 119.4376 116.0082 124.0212 112.9998 108.4117 107.8084 111.4085 110.1761 105.7125 119.5479 119.5475 120.8568 118.7384 118.0717 123.1405 122.0678 116.2569 121.6734 120.8308 121.9374 117.2261 124.822 109.4681 125.7088 119.8989 119.6216 120.457 122.9153 115.8962 121.1872 119.7782 122.5405 117.6813 120.3917 119.9999 119.6084 119.5846 118.6293 121.7819 107.6239 112.3535 111.1051 109.1403 108.2886 108.24 110.2796 103.5259 108.3721 112.3911 111.6178 110.2924 109.6313 110.7891 110.9289 108.3182 108.3647 108.7347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 18 18 11 11 11 31 31 9 9 9 14 14 14 6 6 14 14 6 6 9 9 5 5 11 11 20 20 5 5 7 7 20 20 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 5 5 21 21 7 7 23 23 2 2 8 8 4 4 4 5 5 5 12 12 24 24 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 11 11 18 18 18 13 13 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 3 6 19 29 30 8 16 7 11 20 7 11 20 10 21 10 21 4 17 4 17 8 12 8 12 8 12 1 3 1 3 1 3 10 13 10 13 15 23 15 23 9 22 9 22 2 16 2 16 8 22 8 22 16 24 16 24 15 25 15 25 26 27 28 26 27 28 13 25 13 25 32 33 34 32 33 34 32 33 1.033 -179.3268 85.5888 -153.9755 -36.8619 -4.0862 175.4932 -29.223 94.7795 -151.2217 158.8132 -77.1842 36.8145 17.0692 -162.4393 -171.6498 8.8417 -2.2507 177.8023 -173.8037 6.2493 23.3663 -159.1272 -98.9755 78.531 144.0262 -38.4673 160.685 -19.6787 -74.3664 105.2698 45.313 -135.0508 -5.3119 177.1615 177.215 -0.3116 -176.5965 1.6859 0.8766 179.159 -9.026 171.8711 168.3675 -10.7354 178.9767 -0.5809 1.5668 -177.9908 3.3302 -177.5259 -177.1877 1.9561 -0.557 179.511 -178.8248 1.2432 -178.6883 0.5784 0.8989 -179.8344 -6.9133 -127.0866 111.4816 173.0321 52.8588 -68.5729 -0.3227 -179.5656 179.6095 0.3666 175.9367 -64.5683 56.2964 60.9817 -179.5233 -58.6585 -63.5413 55.9537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457645 0.000000 2.267499 5.995411 0.000000 3.871453 7.253560 3.859660 0.000000 3.588980 5.129698 2.875902 2.269527 0.000000 2.348434 4.973563 2.491106 2.694958 1.486496 0.000000 3.035569 3.697455 3.328098 4.098756 2.507791 1.513907 0.000000 4.232516 2.447795 3.883022 4.892840 2.843457 2.527477 1.408571 0.000000 4.566751 4.287357 3.374715 3.591323 1.423912 2.502588 2.852027 2.441316 0.000000 4.825403 2.950518 3.817833 4.675187 2.420733 2.876320 2.474558 1.455581 1.349508 0.000000 1.371466 5.710658 1.203681 3.301473 2.462189 1.544836 2.485116 3.405362 3.299432 3.676178 0.000000 3.140928 4.153305 4.176381 4.946885 3.777301 2.515098 1.398836 2.442680 4.247753 3.765212 3.191255 0.000000 5.205583 1.373139 5.053972 6.235083 4.244640 3.807981 2.413139 1.412499 3.734588 2.518974 4.583879 2.782750 0.000000 4.185908 6.474579 3.606366 1.215903 1.426862 2.488978 3.761641 4.229828 2.517666 3.724298 3.248780 4.874179 5.608799 0.000000 4.382837 3.622631 5.282745 6.274836 4.912254 3.805163 2.423424 2.822545 5.088463 4.277787 4.433825 1.399670 2.406453 6.101197 0.000000 5.287489 2.341134 5.667469 6.839245 5.115402 4.324538 2.810861 2.463497 4.898885 3.808296 5.021786 2.428138 1.403235 6.424254 1.394143 0.000000 5.596303 7.076837 4.631817 2.399736 2.501160 3.855022 4.965517 5.109632 2.922528 4.235266 4.544063 6.184378 6.445469 1.495679 7.312378 7.439344 0.000000 1.465279 7.522079 2.739702 4.958248 4.837256 3.742103 4.369835 5.450836 5.725838 5.983961 2.434717 4.363811 6.330948 5.330368 5.441414 6.345651 6.648905 0.000000 2.434816 8.669427 3.163445 4.768563 5.187772 4.392426 5.381994 6.454597 6.201449 6.743716 3.098827 5.569305 7.503368 5.301922 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5.971441 7.959006 9.454737 7.744189 8.503657 7.515843 2.546153 2.552686 9.775578 0.000000 2.785281 8.797225 2.885661 4.077753 4.906579 4.335173 5.506960 6.499598 5.921112 6.605191 3.029547 5.903971 7.659952 4.718998 7.157766 7.947329 5.801927 2.180735 1.102540 4.331284 6.373892 7.479166 5.456702 7.682094 8.957468 5.968145 6.777916 5.761009 3.111469 2.520582 8.777612 1.790305 0.000000 2.721650 9.197420 4.036100 4.560077 5.576005 4.651908 5.650119 6.887597 6.757748 7.314711 3.617867 5.641449 7.914781 5.445438 6.862692 7.906653 6.735604 2.183068 1.103293 4.303904 7.392936 8.297732 4.904824 7.161689 8.877934 6.840498 7.621662 6.945189 2.549982 3.108480 9.344120 1.791440 1.792832 0.000000 0.4878038 0.3025654 0.2153364 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9419 LenP2D= 30613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.596036255066 -896.492046548932 0.103989706134 -896.865361712522 -0.373315163590 -896.928297748327 -0.062936035805 -897.001255409390 -0.072957661063 -897.004948660287 -0.003693250897 -897.005319794406 -0.000371134119 -897.005429151524 -0.000109357118 -897.005444734750 -0.000015583227 -897.005418485964 0.000026248786 -897.005418315651 0.000000170313 -897.005418793755 -0.000000478104 -897.005418855584 -0.000000061829 -897.005418879609 -0.000000024025 -897.005418882522 -0.000000002913 -897.005418882606 -0.000000000085 -897.005418882601 0.000000000005 -897.005418882613 -0.000000000011 -897.005418883 18 8.936086827356e+02 -4.998164354437e+03 1.756171064844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21816271e-03 -4.26730269e-01 -3.97148505e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007217639 0.003576866 0.018190580 0.013314456 -0.019032510 -0.015241336 -0.017146903 -0.024128100 -0.063858042 -0.044697259 0.036612984 0.044717955 0.010371347 -0.009303925 -0.006847535 -0.011888013 -0.005928710 0.011408989 -0.002831534 0.000179962 0.007068832 -0.001493006 -0.001492978 -0.001382975 -0.021276582 -0.005698529 0.008226011 0.015450462 0.008573454 -0.002683052 0.013214013 0.013229433 0.057432398 -0.007469643 0.003150927 0.005097247 0.000534709 0.008185786 0.004177096 0.043297849 -0.016150329 -0.037915518 0.004565547 0.010562644 0.005061012 0.002128294 0.000056617 -0.000804300 -0.008271254 -0.016739633 0.000521654 0.005223729 0.009948633 0.001116117 -0.009979024 -0.004858979 -0.001970379 0.004760498 -0.004098488 -0.019282540 0.000822618 0.000590415 0.000662641 -0.003066340 -0.007720185 -0.004861558 -0.002199020 0.000519628 0.001257015 0.001126358 0.002608792 0.001320939 0.003239625 -0.000324844 -0.000860148 0.001682477 0.004492647 -0.000055977 0.004708122 -0.000957152 -0.000863410 0.001233540 0.000193183 -0.004236517 -0.004295609 0.002505215 -0.005876745 -0.001899713 0.002285220 -0.001139982 0.003913612 0.002890725 0.001812948 -0.002036922 0.005589708 -0.002472817 0.000968877 -0.000875798 -0.002121899 0.000777050 0.001557321 0.004403296 0.063858042 0.014644282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.020608691387 -897.020633402946 -0.000024711559 -897.020632808077 0.000000594869 -897.020633541050 -0.000000732973 -897.020633582698 -0.000000041648 -897.020633589938 -0.000000007240 -897.020633590495 -0.000000000558 -897.020633590546 -0.000000000050 -897.020633590542 0.000000000004 -897.020633591 9 8.927976971053e+02 -4.972390541831e+03 1.743784818133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808881 -18.798870 -18.765251 -18.748272 -14.060399 -10.031829 -10.013690 -9.974212 -9.968891 -9.958544 -9.955769 -9.930196 -9.928942 -9.920785 -9.912422 -9.911481 -9.907884 -9.905808 -9.892485 -1.012038 -0.977006 -0.964928 -0.935482 -0.886224 -0.790794 -0.736551 -0.729592 -0.698579 -0.683819 -0.673991 -0.637787 -0.598773 -0.592188 -0.562861 -0.540697 -0.524413 -0.502419 -0.480600 -0.470515 -0.467272 -0.442598 -0.431020 -0.422858 -0.417741 -0.410993 -0.404751 -0.394632 -0.391529 -0.382222 -0.370442 -0.368088 -0.364667 -0.354304 -0.347664 -0.345672 -0.336768 -0.335296 -0.320180 -0.317681 -0.306550 -0.303863 -0.293714 -0.292985 -0.259438 -0.250572 -0.239697 -0.217022 -0.205097 -0.183044 -0.079489 -0.054016 -0.032952 -0.026483 0.012235 0.022974 0.048136 0.070855 0.083114 0.096880 0.099790 0.105841 0.107839 0.115808 0.120945 0.124779 0.132531 0.144211 0.145616 0.152104 0.155537 0.165232 0.168135 0.174125 0.178455 0.186307 0.192757 0.197314 0.200746 0.204404 0.212738 0.227337 0.234102 0.238615 0.243892 0.249745 0.255586 0.264781 0.268396 0.282175 0.283555 0.288378 0.296085 0.300121 0.308841 0.315190 0.318105 0.331108 0.335525 0.341405 0.346359 0.357676 0.365238 0.368487 0.373437 0.386580 0.389144 0.393307 0.397411 0.402401 0.411496 0.416490 0.432210 0.445193 0.452220 0.464685 0.468716 0.482125 0.489629 0.495411 0.506788 0.525488 0.531087 0.547468 0.555143 0.572257 0.577798 0.603544 0.617626 0.633972 0.653867 0.663055 0.686054 0.697608 0.705909 0.723599 0.739390 0.748217 0.774549 0.782908 0.797590 0.825772 0.829551 0.855143 0.866265 0.876404 0.882877 0.894863 0.911575 0.921606 0.948129 0.958762 0.963348 0.972041 1.002146 1.006954 1.013235 1.030082 1.033976 1.062584 1.065582 1.080914 1.087611 1.098144 1.102903 1.120732 1.139854 1.155523 1.176684 1.210082 1.222517 1.245940 1.277812 1.316477 1.334938 1.404009 1.445979 1.513139 1.670617 1.713810 1.723663 1.751568 22.278661 22.418231 22.474334 22.479879 22.490963 22.553607 22.598066 22.607456 22.615813 22.646402 22.677989 22.692979 22.736340 22.788264 31.495815 41.508192 41.514236 41.543468 41.558943 29.115537 29.116835 29.116830 29.117343 22.045123 15.956160 15.957942 15.955907 15.956213 15.959647 15.955139 15.953550 15.953236 15.953941 15.955824 15.954758 15.954375 15.954200 15.956781 2.479772 2.576059 2.399011 2.814516 2.125938 1.592202 1.608949 1.591926 1.551976 1.560767 1.758961 1.645803 1.625562 1.603799 1.583957 1.689612 1.532214 1.529951 1.595704 1.417667 1.353252 1.520179 1.322877 1.393521 1.427799 1.565672 1.490857 1.391325 1.584920 1.451512 1.503259 1.297736 1.391339 1.473216 1.783169 1.421421 1.611353 1.642054 1.496599 1.537097 1.635852 1.799633 1.788955 1.554725 2.334099 1.449222 2.295002 2.364076 1.694002 1.650434 1.643618 2.090599 1.840156 1.944727 1.661882 1.624688 2.223259 1.239394 1.586961 1.611109 1.349862 1.262166 1.605067 1.455904 1.307642 1.504572 1.395882 1.181783 1.443370 1.795171 1.059778 1.235324 1.204358 1.531333 2.016644 1.569083 1.504155 1.568244 1.482950 1.925019 1.202737 1.503791 1.514230 1.325118 1.335447 1.405800 1.524008 1.298128 1.447791 1.459463 1.782675 1.496446 1.684555 1.661377 1.625072 1.820357 2.008527 1.947652 1.648820 1.756524 1.852836 1.729976 1.618598 1.783969 1.512251 2.145168 1.734507 2.206821 2.123218 1.998810 1.809612 2.147713 1.844321 2.294109 2.087398 2.609860 2.207854 2.340830 3.045547 1.921115 2.135826 2.156819 2.427741 2.167211 1.977947 2.183937 2.493026 2.221737 3.050629 2.551384 2.628708 2.448404 2.559432 2.300888 2.455426 2.507402 2.395021 2.513729 2.336966 2.564523 2.513183 2.705950 2.564899 2.941929 2.603826 2.716687 2.855274 2.983054 2.889521 2.920187 2.916781 2.859948 2.862485 2.841328 2.744368 2.788653 2.621967 2.860862 2.918213 2.643758 2.881219 2.586319 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0.00023 0.03993 -0.03169 -0.12008 0.00192 0.00578 -0.01183 -0.00019 -0.00086 0.00010 -0.00225 0.00250 -0.00584 0.00398 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85927 0.95076 0.89964 1.19993 1.01644 1.20000 0.41624 0.18082 0.40595 1.13230 0.85944 0.94847 0.89930 1.15932 1.07673 1.21876 0.40866 0.28221 0.43989 1.13253 0.85914 0.97677 0.85457 1.07416 1.25042 1.05174 0.36143 0.41827 0.24889 1.13253 0.85917 0.97329 0.86951 1.13656 1.21417 1.02324 0.34823 0.36070 0.34163 1.15920 0.83103 0.82374 0.71893 1.02206 0.96986 1.09372 0.15812 0.11521 0.28599 1.17428 0.81392 0.72266 0.72747 0.90891 0.76111 0.95249 0.05566 0.05062 0.20239 1.17434 0.81379 0.74880 0.43402 0.86379 0.89561 0.83701 -0.20014 -0.00653 0.04626 1.17426 0.81388 0.74295 0.46111 0.90006 0.88611 0.84854 -0.12000 0.00699 0.10237 1.17435 0.81411 0.75934 0.47889 0.89178 0.90231 0.80320 0.05174 0.13768 0.15957 1.17425 0.81408 0.73642 0.55745 0.90045 0.88569 0.86381 0.10107 0.12062 0.20072 1.17466 0.81384 0.80720 0.24184 0.77500 0.80777 0.84305 0.12149 0.05035 0.08120 1.17434 0.81405 0.74860 0.56204 0.92049 0.88000 0.82868 0.10977 0.14583 0.23380 1.17444 0.81386 0.77009 0.35078 0.85488 0.86910 0.80584 0.04082 0.07499 0.13864 1.17456 0.81414 0.79481 0.23526 0.80632 0.90031 0.76532 0.08765 0.03770 0.13209 1.17441 0.81414 0.75467 0.52187 0.90598 0.88777 0.81108 -0.01382 0.17205 0.18926 1.17434 0.81410 0.74941 0.55716 0.93911 0.86799 0.82375 0.15150 0.11738 0.17440 1.17417 0.81430 0.72450 0.73071 0.94421 0.86557 0.93496 0.24644 0.15473 0.22146 1.17445 0.81419 0.75186 0.60746 0.84642 0.83262 0.89173 0.06502 0.13281 0.14511 1.17422 0.81440 0.72789 0.67546 0.85317 0.93712 0.92967 0.10526 0.22616 0.21279 0.50307 0.18867 0.51699 0.23391 0.51594 0.29588 0.51430 0.22661 0.51560 0.25394 0.51100 0.23535 0.50504 0.22200 0.50599 0.25165 0.50380 0.24938 0.51602 0.26079 0.51061 0.25439 0.48501 0.16142 0.50685 0.27914 0.50781 0.23736 0.50827 0.26061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.261441 -0.425080 -0.227918 -0.259039 -0.177860 -0.369510 0.393041 0.183735 -0.172987 -0.354576 0.283594 -0.417599 0.106559 0.251846 -0.217421 -0.369124 -0.811024 -0.261659 -0.656146 0.308263 0.249106 0.188186 0.259095 0.230462 0.253648 0.272961 0.242359 0.246822 0.223183 0.234995 0.353574 0.214015 0.254821 0.231116 0.00000 1.76512958e-01 -3.15373622e-01 -3.45406731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4487 -0.8016 -0.8779 1.2707 -118.9041 -85.4024 -115.8582 -5.1569 3.1755 5.3962 -12.1825 21.3191 -9.1366 -5.1569 3.1755 5.3962 -16.6983 -30.9920 -9.5725 -20.8965 15.6399 -16.2905 15.4980 -4.7038 -15.9674 19.9124 -4091.0230 -2156.6096 -587.1719 22.5301 131.5697 29.9550 35.3876 19.5662 46.4122 -857.9832 -790.0857 -458.2075 61.8342 23.7403 -15.9227 0 -897.0206336 7.1E-9 3.098E-5 -9.0574008,15.8502502,-6.7928494,-3.8340553,2.3609332,4.0119413 C01 [X(C14H15N1O4)] 0.176513 -0.3153736 -0.3454067 @ -0.000029851 0.000023045 -0.000021991 0.000005288 0.000020975 -0.000024194 0.000013141 0.000037301 0.000065669 -0.000033462 0.000014205 0.000026276 -0.000090602 0.000006666 0.000074076 -0.000072911 0.000052326 -0.000101214 0.000052116 0.000010082 -0.000004946 -0.000035359 -0.000027446 -0.000014523 0.000013899 0.000005244 -0.000031253 0.000016559 0.000001859 0.000006117 0.000061237 -0.000102433 -0.000004513 0.000012817 0.000007153 -0.000007813 -0.000004759 0.000037845 0.000048667 0.000123217 -0.000028967 -0.000062538 -0.000027014 -0.000014927 0.000004027 0.000023264 -0.000021212 -0.000021909 -0.000033607 0.000009825 -0.000008950 0.000005797 -0.000005857 0.000011978 -0.000001771 -0.000020038 -0.000014223 0.000008224 -0.000004522 0.000041682 0.000002549 -0.000008090 0.000003560 -0.000009653 0.000011980 -0.000007026 0.000007411 -0.000003844 -0.000002204 -0.000003260 -0.000001490 -0.000005835 -0.000010981 0.000001516 0.000001581 0.000005213 0.000014763 -0.000000713 0.000002397 0.000004348 0.000000784 0.000007921 -0.000009051 0.000013067 -0.000002038 0.000006182 0.000004497 -0.000008735 -0.000014510 0.000007744 -0.000008505 -0.000032006 0.000009523 0.000002077 0.000013814 0.000017685 0.000007476 0.000017754 0.000003811 0.000001907 -0.000002491 -0.000006901 246.15409999999986 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000285647 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15058.inp" -scrdir="/scratch/" chk=000285647-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 000285647 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000058 0.083834 0.022513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.735149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.7874018188 220 516 220 69 69 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.485238 0.000000 2.336097 6.169510 0.000000 3.836016 7.415916 3.501337 0.000000 3.653112 5.189629 2.811273 2.318700 0.000000 2.404077 5.044257 2.499672 2.702690 1.483819 0.000000 3.061640 3.761485 3.450434 4.165889 2.513869 1.530668 0.000000 4.243244 2.489133 4.001021 4.994421 2.865972 2.556300 1.427242 0.000000 4.609012 4.346001 3.368993 3.621973 1.406885 2.496601 2.857384 2.461940 0.000000 4.845318 2.991715 3.880837 4.746103 2.427636 2.888353 2.486808 1.462745 1.367769 0.000000 1.386071 5.818915 1.248760 3.114543 2.465961 1.555915 2.549988 3.472007 3.330657 3.727703 0.000000 3.170266 4.225469 4.344926 5.020871 3.789587 2.540098 1.408246 2.466155 4.260293 3.787143 3.270274 0.000000 5.211102 1.405937 5.214675 6.369435 4.283098 3.854183 2.447949 1.427544 3.771794 2.541780 4.668998 2.821756 0.000000 4.181849 6.562409 3.310942 1.266730 1.412344 2.456488 3.772013 4.266495 2.489477 3.734179 3.113031 4.895379 5.672960 0.000000 4.386521 3.688062 5.472582 6.386572 4.940987 3.843138 2.444099 2.845865 5.116670 4.307362 4.517232 1.415394 2.437058 6.152058 0.000000 5.273524 2.387436 5.842495 6.965662 5.143466 4.359801 2.830280 2.472722 4.926703 3.828888 5.097519 2.450918 1.410869 6.481780 1.409122 0.000000 5.620007 7.189281 4.352393 2.447369 2.510557 3.853693 5.003227 5.172589 2.914768 4.268090 4.452268 6.232663 6.537788 1.520738 7.393029 7.528291 0.000000 1.499870 7.557236 2.788660 4.856668 4.895102 3.810722 4.436091 5.479140 5.761716 6.002125 2.456054 4.465791 6.358460 5.285181 5.511315 6.373646 6.616685 0.000000 2.486574 8.829691 3.357345 4.682777 5.381680 4.524462 5.494375 6.593860 6.416534 6.931161 3.217181 5.629366 7.623660 5.370294 6.807246 7.717657 6.599239 1.530433 0.000000 2.500070 5.837213 3.217854 2.347463 2.102355 1.103152 2.173633 3.396016 3.342695 3.833514 2.137162 2.715854 4.577493 2.556522 4.104525 4.865526 4.045631 3.947122 4.441697 0.000000 5.456872 5.032555 3.894200 3.939238 2.127432 3.448636 3.947061 3.464648 1.090498 2.150892 4.111802 5.349925 4.678295 2.691497 6.189037 5.915961 2.513595 6.499845 7.008859 4.215428 0.000000 5.822248 2.747321 4.656775 5.695391 3.396132 3.971042 3.489747 2.243878 2.107570 1.095471 4.684103 4.698794 2.841998 4.594511 4.996141 4.244052 4.859351 6.882739 7.840575 4.927185 2.442196 0.000000 2.761618 5.319463 4.453634 4.850576 4.133570 2.730739 2.168783 3.453221 4.892579 4.654601 3.255964 1.094184 3.915844 5.005359 2.184176 3.443469 6.451067 4.020123 5.059201 2.528846 5.957744 5.636441 0.000000 4.902754 4.556255 6.295242 7.156168 5.913241 4.717854 3.435893 3.940693 6.183700 5.402080 5.285547 2.179815 3.428062 7.051945 1.094828 2.169959 8.349608 5.901644 7.194512 4.818174 7.262248 6.077789 2.517527 0.000000 6.270939 2.567146 6.855042 8.052620 6.200935 5.453245 3.923783 3.450970 5.885939 4.699314 6.150233 3.452845 2.160021 7.547701 2.192144 1.093775 8.546591 7.289615 8.680668 5.943893 6.826199 4.935453 4.363011 2.526224 0.000000 6.135685 8.238233 5.021725 2.538273 3.400400 4.584917 5.846765 6.160987 3.989768 5.339136 5.098577 6.980569 7.533671 2.129298 8.206836 8.452249 1.099462 7.056513 6.812455 4.562310 3.606692 5.954756 7.064301 9.109816 9.486387 0.000000 6.267908 6.844329 5.083357 3.221004 2.794410 4.211674 5.103963 5.067044 2.851192 4.079937 5.083480 6.349837 6.328774 2.193166 7.384102 7.380252 1.104441 7.388951 7.510707 4.428866 2.350475 4.547896 6.688267 8.363532 8.340114 1.795800 0.000000 5.820234 7.271824 4.149174 3.126433 2.884028 4.240352 5.356573 5.373414 2.967951 4.298581 4.552817 6.664933 6.730853 2.178923 7.785341 7.818049 1.106170 6.651698 6.641955 4.644432 2.309872 4.734714 6.951849 8.783199 8.818100 1.787657 1.791139 0.000000 2.058105 7.799573 3.775380 5.696595 5.681872 4.433204 4.787065 5.878301 6.532251 6.613202 3.274707 4.489567 6.565306 6.164441 5.365462 6.344934 7.559539 1.101527 2.199983 4.476355 7.355517 7.493461 3.926930 5.557696 7.171659 8.007145 8.275439 7.658455 0.000000 2.124265 7.311203 2.473035 5.279092 4.990158 4.069152 4.596715 5.398397 5.628534 5.791937 2.578542 4.804601 6.243268 5.492921 5.734350 6.390190 6.699142 1.104085 2.192320 4.472947 6.294385 6.550451 4.588846 6.215922 7.268266 7.233516 7.464599 6.561991 1.809955 0.000000 6.673640 0.988403 6.025317 7.201191 4.906407 5.039302 3.971298 2.562197 3.857206 2.536305 5.823272 4.716201 1.994374 6.226718 4.422996 3.236472 6.669299 7.747087 8.932056 5.901034 4.377482 1.992938 5.797077 5.373283 3.540643 7.741890 6.269124 6.671923 8.117967 7.442481 0.000000 3.442886 9.658699 4.164277 5.723130 6.413902 5.574369 6.469683 7.519180 7.379743 7.855081 4.192219 6.545947 8.486636 6.398610 7.637635 8.539349 7.559159 2.168561 1.105951 5.536904 7.933950 8.713688 5.971441 7.959006 9.454738 7.744188 8.503657 7.515843 2.546153 2.552686 9.775579 0.000000 2.785281 8.797224 2.885661 4.077753 4.906579 4.335173 5.506960 6.499598 5.921113 6.605190 3.029547 5.903971 7.659952 4.718997 7.157766 7.947329 5.801927 2.180735 1.102540 4.331284 6.373892 7.479166 5.456702 7.682094 8.957468 5.968144 6.777916 5.761009 3.111469 2.520581 8.777611 1.790305 0.000000 2.721650 9.197420 4.036100 4.560077 5.576005 4.651908 5.650119 6.887597 6.757748 7.314710 3.617867 5.641448 7.914781 5.445437 6.862692 7.906652 6.735604 2.183068 1.103293 4.303903 7.392936 8.297732 4.904824 7.161690 8.877934 6.840498 7.621662 6.945188 2.549982 3.108480 9.344120 1.791440 1.792833 0.000000 C14H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,15,12,16,10,9,14,8,7,13,6,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1,18.1/rA:34OOO1O1NCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8s9;s1s3s6;s7;s2s8;s4s5;s12;s13s15;s14;s1;s18;s6;s9;s10;s12;s15;s16;s17;s17;s17;s18;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4878038 0.3025654 0.2153364 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= 10440 NPrTT= 53745 LenC2= 9419 LenP2D= 30613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.612269428754 -896.426338017634 0.185931411120 -896.864674785596 -0.438336767962 -896.933672955856 -0.068998170260 -897.013487736075 -0.079814780218 -897.018978571641 -0.005490835567 -897.020299933175 -0.001321361534 -897.020487453565 -0.000187520390 -897.020514381843 -0.000026928278 -897.020517024254 -0.000002642411 -897.020635535129 -0.000118510875 -897.020635474581 0.000000060548 -897.020635790208 -0.000000315626 -897.020635921660 -0.000000131452 -897.020635947489 -0.000000025829 -897.020635949652 -0.000000002164 -897.020635949800 -0.000000000148 -897.020635949813 -0.000000000012 -897.020635949849 -0.000000000036 -897.020635950 19 8.927977433836e+02 -4.972390662205e+03 1.743784881053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.96D+02 1.58D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.74D+02 1.94D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.68D-01 8.89D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.80D-04 1.38D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.72D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.20D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.53D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.330 27.705 189.343 14.898 -26.161 119.603 444.310 73.075 347.809 60.104 -86.069 245.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2526.300S 2018-03-28T18:38:21.000+02:00 -18.80888 -18.79887 -18.76525 -18.74828 -14.06040 -10.03183 -10.01369 -9.97421 -9.96889 -9.95854 -9.95577 -9.93019 -9.92893 -9.92078 -9.91242 -9.91148 -9.90788 -9.90581 -9.89248 -1.01204 -0.97700 -0.96493 -0.93548 -0.88623 -0.79079 -0.73655 -0.72959 -0.69858 -0.68382 -0.67399 -0.63779 -0.59877 -0.59219 -0.56286 -0.54070 -0.52441 -0.50242 -0.48060 -0.47052 -0.46727 -0.44260 -0.43102 -0.42286 -0.41774 -0.41099 -0.40475 -0.39463 -0.39153 -0.38222 -0.37044 -0.36809 -0.36467 -0.35430 -0.34767 -0.34567 -0.33677 -0.33529 -0.32018 -0.31768 -0.30655 -0.30386 -0.29371 -0.29299 -0.25944 -0.25057 -0.23969 -0.21703 -0.20510 -0.18305 -0.07949 -0.05402 -0.03295 -0.02648 0.01224 0.02297 0.04814 0.07085 0.08312 0.09687 0.09978 0.10583 0.10784 0.11582 0.12095 0.12479 0.13253 0.14422 0.14562 0.15210 0.15557 0.16523 0.16814 0.17413 0.17846 0.18631 0.19276 0.19731 0.20076 0.20440 0.21274 0.22736 0.23409 0.23862 0.24388 0.24975 0.25558 0.26480 0.26839 0.28218 0.28355 0.28840 0.29609 0.30014 0.30884 0.31521 0.31811 0.33112 0.33554 0.34141 0.34638 0.35768 0.36529 0.36849 0.37342 0.38660 0.38917 0.39331 0.39742 0.40241 0.41152 0.41651 0.43223 0.44520 0.45224 0.46469 0.46875 0.48213 0.48963 0.49542 0.50679 0.52548 0.53108 0.54750 0.55515 0.57224 0.57779 0.60355 0.61763 0.63396 0.65387 0.66305 0.68605 0.69762 0.70590 0.72359 0.73940 0.74824 0.77457 0.78293 0.79760 0.82577 0.82957 0.85517 0.86629 0.87638 0.88288 0.89487 0.91155 0.92159 0.94813 0.95876 0.96334 0.97205 1.00216 1.00695 1.01325 1.03008 1.03400 1.06258 1.06559 1.08092 1.08762 1.09814 1.10288 1.12074 1.13985 1.15553 1.17667 1.21007 1.22251 1.24594 1.27782 1.31647 1.33495 1.40400 1.44599 1.51314 1.67062 1.71382 1.72365 1.75155 22.27866 22.41823 22.47433 22.47988 22.49097 22.55361 22.59807 22.60746 22.61582 22.64640 22.67799 22.69298 22.73635 22.78827 31.49581 41.50819 41.51423 41.54346 41.55894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.261384 -0.425066 -0.227900 -0.259027 -0.177901 -0.369272 0.392982 0.183847 -0.173001 -0.354672 0.283464 -0.417632 0.106486 0.251790 -0.217333 -0.369138 -0.810973 -0.261741 -0.656041 0.308253 0.249099 0.188166 0.259141 0.230440 0.253650 0.272955 0.242340 0.246806 0.223195 0.235010 0.353568 0.213987 0.254805 0.231097 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 17 18 19 O O O O N C C C C C C C C C C C C C C -0.261384 -0.071497 -0.227900 -0.259027 -0.177901 -0.061019 0.392982 0.183847 0.076098 -0.166506 0.283464 -0.158491 0.106486 0.251790 0.013107 -0.115488 -0.048872 0.196465 0.043847 0.00000 -2.13299010e-01 2.85275442e-01 -3.50954250e-01 2.25330146e+02 2.77051686e+01 1.89343254e+02 1.48984110e+01 -2.61614590e+01 1.19603385e+02 -10.4681 -4.3791 -3.0729 -0.0010 -0.0009 -0.0006 15.2589 29.0908 49.6378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5249 28.7590 49.6325 61.2208 71.7718 94.1623 114.1122 128.7373 160.4674 179.0335 193.0002 220.4134 241.1730 259.3018 278.0393 285.0486 314.6780 328.6513 351.2713 421.8842 448.3643 457.6983 488.3400 508.7471 553.6373 559.9554 561.6239 572.1665 589.0797 628.8277 678.5979 693.3476 712.5302 743.2377 761.4134 784.1368 810.6857 817.6100 829.3473 881.3254 895.9228 901.8612 905.2577 964.7350 967.6474 998.4440 1013.7763 1034.0712 1057.3188 1076.9322 1096.7357 1127.6917 1136.1283 1156.9177 1158.8489 1177.0695 1216.0734 1225.0358 1265.4676 1275.6881 1290.8340 1294.3005 1327.9721 1339.3332 1352.7420 1380.8689 1384.4221 1391.9937 1425.3211 1454.6166 1457.3503 1461.9811 1462.3109 1471.3239 1481.2672 1483.3642 1577.6493 1595.7071 1620.0029 1642.6397 1647.6891 2990.4039 2994.5637 3030.8162 3051.3641 3077.2873 3090.2538 3095.8391 3121.7874 3130.7066 3133.4727 3142.4426 3161.6350 3177.5255 3199.1205 3592.8127 3.7794 3.4824 4.7521 4.1171 4.9864 4.9354 4.7136 3.1592 2.7733 1.2901 1.5354 3.2752 3.0041 3.1562 3.5743 1.6581 3.9159 3.9544 4.6005 3.5417 4.9506 3.5838 6.2181 4.1149 5.2696 4.5319 5.4379 3.3531 4.8658 5.1381 3.6132 4.5696 2.2168 2.7459 2.2109 1.6982 1.5040 4.0009 4.4283 2.7581 3.4620 1.5281 1.6705 2.4822 1.3724 2.4487 3.1723 1.6652 2.1338 2.5277 2.1833 2.1263 2.1147 1.6759 1.5920 1.3911 1.5696 2.2124 1.6337 1.1222 3.4071 1.8202 3.1202 1.4724 1.2897 1.4492 2.9402 1.2283 2.1869 1.2003 1.0937 1.0815 2.2516 1.0518 3.0925 1.0584 7.2402 7.4321 6.9917 7.7746 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