Gaussian 09 GINC-KIMIK2075 CBGUSER 000088484 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-999.inp" -scrdir="/scratch/" chk=000088484.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088484 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 5 8 23 4 5 15 16 6 17 18 19 20 7 21 22 24 25 26 9 10 11 12 27 13 28 14 29 14 30 31 1.2282 1.4374 1.3901 1.014 1.5285 1.524 1.0969 1.0963 1.5286 1.0969 1.0964 1.0954 1.0953 1.5204 1.0963 1.0961 1.0946 1.0946 1.0948 1.4856 1.3794 1.3794 1.3949 1.086 1.3949 1.0849 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 5 5 15 3 3 3 6 6 17 2 2 2 3 3 19 4 4 4 7 7 21 6 6 6 24 24 25 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 23 23 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 7 21 22 21 22 22 24 25 26 25 26 26 2 9 9 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 122.6779 116.4604 120.712 111.3445 109.54 109.7632 109.8891 108.9854 107.2263 111.3399 109.6961 110.2664 109.4733 108.8251 107.1407 111.5708 109.3426 107.5287 109.7731 110.6447 107.8819 111.4923 109.867 109.8614 109.0682 109.2163 107.2338 110.2569 110.9941 111.0169 108.0819 108.0623 108.3223 124.6302 119.2456 116.1146 118.8745 118.8624 122.2631 118.875 122.0457 119.0785 118.8674 123.4229 117.6722 119.9946 120.0154 119.99 119.9991 120.0398 119.9592 120.0009 120.0002 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 23 23 23 5 5 23 23 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 2 2 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 19 20 3 19 20 1 9 1 9 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 7 21 22 7 21 22 7 21 22 24 25 26 24 25 26 24 25 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -89.9999 31.6218 148.5031 94.4246 -143.9537 -27.0724 0.0004 -178.852 175.3928 -3.4595 -178.4449 -57.1124 60.6543 59.8017 -178.8658 -61.0991 -57.6776 63.6549 -178.5784 -60.2994 178.3284 59.3729 61.251 -60.1211 -179.0766 178.478 57.1058 -61.8496 -178.6363 -57.5982 60.1427 59.9013 -179.0606 -61.3197 -56.8946 64.1434 -178.1156 -179.8971 -60.1624 60.3779 58.5998 178.3346 -61.1251 -58.3011 61.4336 -178.0261 -25.9348 154.0847 152.9829 -26.9976 -179.9824 -0.3027 -0.0026 179.6771 179.9846 -2.297 0.0047 177.7231 0.0001 179.9471 -179.6892 0.2577 -0.0045 179.4881 -177.8543 1.6383 0.0 -179.894 -179.9469 0.1591 0.0022 179.8962 -179.4908 0.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6367 LenP2D= 21042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.39D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00389 0.00416 0.00449 0.00499 0.01170 0.01440 0.01826 0.01986 0.02155 0.02157 0.02157 0.02166 0.02201 0.02243 0.02288 0.02388 0.03462 0.03523 0.03550 0.04304 0.04718 0.04794 0.04851 0.04870 0.05443 0.05549 0.05611 0.08410 0.08431 0.08555 0.09679 0.12244 0.12276 0.12498 0.12993 0.14236 0.15658 0.15999 0.16000 0.16001 0.16005 0.16009 0.16083 0.16157 0.21862 0.21910 0.21949 0.22001 0.22016 0.22068 0.22710 0.23535 0.25029 0.25300 0.27964 0.29565 0.29655 0.30219 0.31188 0.33975 0.34037 0.34050 0.34085 0.34094 0.34112 0.34178 0.34239 0.34276 0.34296 0.34484 0.35267 0.35272 0.35284 0.35299 0.35345 0.36442 0.40354 0.42475 0.43411 0.45773 0.45865 0.46611 0.47355 0.49472 0.49628 0.84063 RFO step: Lambda=-1.13317089D-07. 1 2 3 0.00218731 0.00000437 0.00000000 0.00000295 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.40634 2.78649 2.61987 1.92651 2.91849 2.92453 2.09189 2.09645 2.92128 2.09997 2.09774 2.08694 2.09173 2.91776 2.09525 2.09601 2.08902 2.09113 2.09109 2.85402 2.67997 2.68326 2.66482 2.06907 2.66930 2.07353 2.67444 2.07027 2.67227 2.07041 2.07057 2.12166 2.07502 2.08568 1.99000 1.92049 1.91013 1.89304 1.88410 1.86141 1.97203 1.91216 1.90977 1.90524 1.90031 1.86101 1.97853 1.86832 1.88836 1.90977 1.92340 1.89297 1.97221 1.90305 1.90545 1.91306 1.91207 1.85425 1.94580 1.93771 1.93750 1.88099 1.88031 1.87874 2.12382 2.12485 2.03435 2.04818 2.15570 2.07906 2.10299 2.05850 2.12167 2.10108 2.10984 2.07152 2.09669 2.09229 2.09420 2.09643 2.09182 2.09488 2.08988 2.09772 2.09553 -1.57147 0.53603 2.57291 1.61403 -2.56166 -0.52478 -0.04827 3.11223 3.04916 -0.07353 -3.13627 -1.00791 1.02659 1.01567 -3.13915 -1.10466 -1.02432 1.10404 3.13853 -1.11242 3.08685 1.00684 1.03385 -1.05007 -3.13008 3.04440 0.96048 -1.11953 3.14120 -1.01006 1.00880 1.00895 3.14089 -1.12344 -1.01633 1.11561 3.13446 -3.14083 -1.04330 1.04584 1.01605 3.11357 -1.08048 -1.01214 1.08538 -3.10866 -0.33384 2.78367 2.78884 -0.37683 3.14055 0.00643 0.02194 -3.11219 -3.13523 -0.03539 -0.01812 3.08172 -0.00915 3.13518 3.12470 -0.01416 0.00153 3.13223 -3.09922 0.03149 -0.00769 -3.13851 3.13117 0.00035 0.01147 -3.14088 -3.11922 0.01162 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00006 -0.00004 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00010 -0.00001 0.00010 0.00003 0.00005 0.00004 0.00006 0.00005 0.00007 0.00001 0.00012 0.00007 0.00005 0.00005 0.00008 0.00005 0.00006 0.00022 0.00007 -0.00002 0.00000 0.00004 -0.00002 0.00009 -0.00002 0.00003 0.00006 0.00001 0.00004 0.00000 -0.00022 0.00027 0.00001 -0.00001 -0.00001 0.00005 -0.00012 0.00009 -0.00005 -0.00005 0.00003 0.00005 -0.00003 0.00006 0.00008 -0.00021 0.00011 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00002 0.00000 0.00006 -0.00010 0.00004 -0.00041 0.00057 -0.00015 0.00015 -0.00018 0.00004 0.00006 0.00034 -0.00038 -0.00004 -0.00002 0.00006 0.00006 -0.00014 0.00008 -0.00006 -0.00001 0.00007 -0.00215 -0.00223 -0.00227 -0.00347 -0.00355 -0.00359 -0.00002 -0.00009 0.00130 0.00122 -0.00065 -0.00065 -0.00059 -0.00071 -0.00072 -0.00066 -0.00080 -0.00081 -0.00075 -0.00022 -0.00001 -0.00003 -0.00019 0.00002 0.00000 -0.00012 0.00009 0.00006 -0.00074 -0.00073 -0.00073 -0.00068 -0.00067 -0.00067 -0.00076 -0.00075 -0.00075 -0.00035 -0.00032 -0.00034 -0.00035 -0.00032 -0.00033 -0.00038 -0.00035 -0.00037 0.00460 0.00494 0.00468 0.00501 0.00010 0.00013 -0.00024 -0.00020 -0.00019 0.00018 0.00015 0.00052 0.00016 0.00012 0.00012 0.00008 0.00001 0.00016 -0.00037 -0.00022 0.00001 -0.00007 0.00004 -0.00003 -0.00009 -0.00001 -0.00024 -0.00016 -0.00012 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00016 -0.00002 0.00004 0.00005 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00015 -0.00001 -0.00012 -0.00001 -0.00006 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-0.00001 -0.00005 0.00003 -0.00001 -0.00005 -0.00009 -0.00001 -0.00001 0.00010 0.00003 0.00004 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00010 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00038 0.00005 0.00002 0.00005 0.00004 -0.00001 0.00007 -0.00001 0.00002 0.00005 0.00002 0.00002 0.00016 -0.00023 0.00014 0.00000 -0.00007 -0.00002 0.00016 -0.00022 0.00015 -0.00009 -0.00002 0.00001 0.00004 0.00000 0.00008 0.00016 -0.00033 0.00024 0.00002 -0.00009 -0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00002 -0.00004 0.00006 0.00004 0.00003 0.00018 -0.00021 0.00003 -0.00052 0.00070 -0.00018 0.00015 -0.00015 -0.00001 0.00007 0.00040 -0.00045 -0.00004 -0.00008 0.00012 0.00007 -0.00014 0.00008 -0.00007 0.00005 0.00002 -0.00439 -0.00449 -0.00456 -0.00620 -0.00629 -0.00636 0.00004 -0.00004 0.00185 0.00176 0.00040 0.00037 0.00046 0.00024 0.00021 0.00030 0.00011 0.00008 0.00017 0.00059 0.00088 0.00095 0.00062 0.00091 0.00098 0.00077 0.00106 0.00112 -0.00008 -0.00009 -0.00005 -0.00001 -0.00002 0.00001 -0.00013 -0.00013 -0.00010 -0.00038 -0.00036 -0.00036 -0.00036 -0.00034 -0.00034 -0.00042 -0.00040 -0.00040 0.00465 0.00484 0.00474 0.00493 0.00015 -0.00005 -0.00004 -0.00024 -0.00017 0.00031 0.00001 0.00050 -0.00001 -0.00004 0.00020 0.00018 0.00006 0.00017 -0.00043 -0.00032 0.00008 0.00004 0.00010 0.00006 -0.00010 -0.00006 -0.00021 -0.00017 2.40629 2.78639 2.61986 1.92650 2.91860 2.92457 2.09193 2.09648 2.92133 2.10000 2.09778 2.08693 2.09184 2.91780 2.09528 2.09604 2.08905 2.09116 2.09113 2.85440 2.68002 2.68328 2.66487 2.06911 2.66929 2.07359 2.67442 2.07029 2.67233 2.07043 2.07059 2.12182 2.07479 2.08582 1.99000 1.92042 1.91011 1.89321 1.88388 1.86156 1.97194 1.91214 1.90978 1.90528 1.90031 1.86108 1.97869 1.86800 1.88860 1.90980 1.92331 1.89295 1.97215 1.90305 1.90544 1.91308 1.91208 1.85429 1.94573 1.93769 1.93746 1.88105 1.88035 1.87877 2.12400 2.12464 2.03438 2.04766 2.15640 2.07888 2.10315 2.05835 2.12166 2.10115 2.11024 2.07107 2.09666 2.09220 2.09432 2.09650 2.09168 2.09496 2.08981 2.09777 2.09555 -1.57586 0.53154 2.56836 1.60783 -2.56795 -0.53114 -0.04822 3.11218 3.05101 -0.07177 -3.13586 -1.00754 1.02705 1.01592 -3.13894 -1.10436 -1.02421 1.10412 3.13870 -1.11183 3.08773 1.00779 1.03447 -1.04916 -3.12910 3.04516 0.96154 -1.11840 3.14112 -1.01014 1.00875 1.00894 3.14087 -1.12343 -1.01645 1.11547 3.13436 -3.14121 -1.04366 1.04548 1.01568 3.11323 -1.08082 -1.01256 1.08498 -3.10907 -0.32919 2.78851 2.79358 -0.37190 3.14070 0.00638 0.02190 -3.11243 -3.13540 -0.03508 -0.01810 3.08222 -0.00916 3.13514 3.12490 -0.01399 0.00159 3.13240 -3.09965 0.03116 -0.00761 -3.13847 3.13127 0.00041 0.01137 -3.14094 -3.11943 0.01145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.009569 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.828048e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 5 8 23 4 5 15 16 6 17 18 19 20 7 21 22 24 25 26 9 10 11 12 27 13 28 14 29 14 30 31 1.2734 1.4745 1.3864 1.0195 1.5444 1.5476 1.107 1.1094 1.5459 1.1113 1.1101 1.1044 1.1069 1.544 1.1088 1.1092 1.1055 1.1066 1.1066 1.5103 1.4182 1.4199 1.4102 1.0949 1.4125 1.0973 1.4153 1.0955 1.4141 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 8 4 4 4 5 5 15 3 3 3 6 6 17 2 2 2 3 3 19 4 4 4 7 7 21 6 6 6 24 24 25 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 23 23 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 7 21 22 21 22 22 24 25 26 25 26 26 2 9 9 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 121.562 118.8898 119.5008 114.0187 110.0361 109.4425 108.4634 107.9508 106.6509 112.9891 109.5587 109.4218 109.1623 108.8797 106.6277 113.3615 107.047 108.1948 109.4219 110.2028 108.4591 112.9991 109.0365 109.1743 109.6102 109.5535 106.2409 111.4859 111.0226 111.0103 107.7729 107.734 107.6437 121.6861 121.7452 116.5595 117.3522 123.5124 119.1213 120.4927 117.9433 121.5626 120.3833 120.885 118.6895 120.1317 119.8791 119.989 120.1167 119.8525 120.0279 119.7415 120.1905 120.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 8 23 23 23 5 5 23 23 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 2 2 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 19 20 3 19 20 1 9 1 9 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 7 21 22 7 21 22 7 21 22 24 25 26 24 25 26 24 25 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -90.0384 30.7124 147.4171 92.4771 -146.7721 -30.0674 -2.7655 178.3174 174.704 -4.2131 -179.6948 -57.7488 58.8192 58.1939 -179.8601 -63.2921 -58.6893 63.2567 179.8247 -63.737 176.8633 57.6877 59.235 -60.1646 -179.3402 174.431 55.0314 -64.1442 179.9773 -57.8719 57.7999 57.8088 179.9596 -64.3685 -58.2312 63.9196 179.5914 -179.9561 -59.7767 59.922 58.2151 178.3946 -61.9067 -57.9915 62.1879 -178.1134 -19.1279 159.4927 159.7886 -21.5909 179.9403 0.3683 1.2568 -178.3152 -179.6356 -2.0279 -1.0381 176.5696 -0.5243 179.6323 179.032 -0.8114 0.0876 179.4638 -177.5721 1.8041 -0.4405 -179.8234 179.4027 0.0198 0.6571 -179.9592 -178.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319751 0.000000 3.533595 2.449378 0.000000 4.546137 2.955310 1.528544 0.000000 2.871037 1.437388 1.524014 2.520881 0.000000 5.610991 4.374141 2.524563 1.528558 3.879357 0.000000 6.767823 5.304195 3.877496 2.520146 5.041012 1.520422 0.000000 1.228190 1.390092 3.306126 3.985120 2.481140 5.216843 6.192042 0.000000 2.344859 2.440787 4.574618 4.916030 3.797805 6.109049 6.832285 1.485619 0.000000 2.802022 3.652466 5.741985 6.231929 4.902611 7.382456 8.149473 2.467543 1.379355 0.000000 3.536562 2.822453 4.861087 4.765525 4.243358 5.914744 6.340851 2.467412 1.379382 2.415910 0.000000 4.180195 4.795362 6.945004 7.245259 6.137881 8.358598 8.951045 3.746623 2.388834 1.394876 2.789808 0.000000 4.704213 4.197669 6.236317 6.030381 5.625228 7.095620 7.342441 3.746465 2.388748 2.789653 1.394858 2.416043 0.000000 4.961142 5.013502 7.154960 7.159456 6.440274 8.233438 8.594750 4.243884 2.758265 2.415887 2.416047 1.394826 1.394966 0.000000 3.090281 2.721807 1.096936 2.159009 2.159478 2.761486 4.163917 3.120307 4.371657 5.424833 4.794154 6.641426 6.136980 6.944433 0.000000 4.289767 3.381735 1.096345 2.161415 2.147495 2.747765 4.170473 4.236297 5.583989 6.694242 5.932812 7.944543 7.314363 8.213345 1.765657 0.000000 5.199936 3.280712 2.160998 1.096932 2.739786 2.158167 2.759041 4.526480 5.416640 6.760216 5.166946 7.738668 6.393915 7.581395 3.066086 2.516653 0.000000 4.286627 2.635081 2.167845 1.096400 2.776378 2.149454 2.724930 3.535812 4.190139 5.537110 3.843295 6.425184 5.039126 6.216860 2.505068 3.072155 1.764726 0.000000 2.575353 2.075801 2.156844 3.468484 1.095386 4.674961 5.962125 2.623731 4.060993 4.930642 4.803033 6.261603 6.161570 6.784857 2.491966 2.458598 3.738000 3.781433 0.000000 3.830869 2.052813 2.167784 2.770273 1.095276 4.181020 5.182362 3.298965 4.448894 5.576211 4.718164 6.733086 6.041558 6.930898 3.072853 2.502252 2.534565 3.129290 1.770955 0.000000 5.355817 4.548730 2.748749 2.162749 4.175358 1.096344 2.145411 5.119526 5.983655 7.163164 5.889358 8.136205 7.040571 8.082509 2.530658 3.060184 3.066523 2.508278 4.840140 4.718521 0.000000 6.135874 4.963690 2.768803 2.162521 4.172266 1.096135 2.147151 5.864424 6.907960 8.158358 6.827496 9.216874 8.062550 9.174610 3.116095 2.537950 2.499339 3.059773 4.835158 4.362791 1.765097 0.000000 3.213833 1.014042 3.005247 3.037782 2.096019 4.508412 5.178457 2.097732 2.604071 3.898000 2.506985 4.827540 3.794045 4.785925 3.443629 3.937073 3.133318 2.533736 2.912265 2.269548 4.832037 5.175958 0.000000 7.580148 6.290658 4.677724 3.470870 5.965912 2.159191 1.094551 7.100939 7.752974 9.034151 7.284858 9.827925 8.248571 9.476254 4.836924 4.835257 3.758939 3.731662 6.818192 6.152486 2.473045 2.473289 6.228957 0.000000 7.258150 5.528459 4.204897 2.781131 5.194931 2.168484 1.094594 6.587316 7.229526 8.589087 6.670688 9.379818 7.661874 8.969208 4.731092 4.403522 2.568445 3.080922 6.164993 5.102921 3.064520 2.504449 5.268917 1.771975 0.000000 6.608863 5.159153 4.192155 2.783261 5.198746 2.168911 1.094782 5.931704 6.349305 7.646602 5.704296 8.316480 6.574961 7.844959 4.365505 4.725316 3.128581 2.534050 6.169628 5.413647 2.500765 3.066002 4.932636 1.771906 1.774855 0.000000 2.567866 4.000070 5.922661 6.649822 5.044271 7.783404 8.703612 2.699912 2.161393 1.085988 3.406105 2.144173 3.875532 3.393732 5.534328 6.773220 7.211378 6.090866 4.833431 5.776442 7.513103 8.465271 4.452328 9.560546 9.171554 8.297194 0.000000 3.879139 2.565830 4.308614 3.938825 3.864092 5.073142 5.374415 2.723322 2.174474 3.413642 1.084916 3.873658 2.127972 3.382697 4.383455 5.378910 4.269885 2.959027 4.631515 4.233146 5.166579 6.009450 2.021435 6.348065 5.642614 4.733206 4.325359 0.000000 4.859962 5.749418 7.875465 8.264402 7.038455 9.362680 9.993700 4.619761 3.375991 2.154272 3.875884 1.086076 3.400196 2.153958 7.519704 8.842859 8.775985 7.471002 7.049838 7.650162 9.092947 10.202409 5.842897 10.851066 10.446112 9.361401 2.465985 4.959649 0.000000 5.647468 4.848819 6.738371 6.293596 6.231612 7.274487 7.295751 4.619872 3.376108 3.875733 2.154537 3.399978 1.086103 2.153778 6.712756 7.816261 6.574807 5.248301 6.892784 6.545919 7.284440 8.281937 4.279588 8.180683 7.552308 6.440220 4.961607 2.442649 4.296706 0.000000 6.025999 6.071511 8.202652 8.129982 7.503774 9.162658 9.420321 5.329927 3.844309 3.400095 3.400216 2.154039 2.154150 1.086045 7.991139 9.269116 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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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13243 0.85926 0.96866 0.84356 1.26734 1.07340 1.07050 0.43913 0.27416 0.31541 1.15912 0.83118 0.82338 0.69177 1.00914 1.05420 1.06642 0.18862 0.27713 0.27004 1.17426 0.81420 0.72788 0.59546 0.89557 0.87789 0.90612 0.12012 0.08774 0.16956 1.17427 0.81423 0.72707 0.58882 0.89714 0.88146 0.89593 0.13707 0.08614 0.15324 1.17424 0.81424 0.73246 0.61797 0.81838 0.91519 0.93356 0.06327 0.18161 0.18456 1.17426 0.81426 0.72632 0.58993 0.89552 0.87706 0.90317 0.14422 0.06864 0.16869 1.17422 0.81433 0.72664 0.66945 0.92111 0.88136 0.92046 0.22538 0.14130 0.22473 1.17445 0.81398 0.79197 0.20726 0.87329 0.85088 0.80420 0.12225 0.11522 0.10228 1.17429 0.81382 0.76035 0.40532 0.92288 0.91940 0.80659 -0.10757 -0.17330 0.17703 1.17434 0.81399 0.75480 0.53976 0.91918 0.95110 0.76807 0.04382 0.20035 0.20491 1.17431 0.81399 0.75103 0.53306 0.93814 0.92548 0.78569 0.18410 0.03826 0.23869 1.17438 0.81411 0.75717 0.50894 0.94115 0.91153 0.77207 0.13740 -0.01737 0.22800 1.17438 0.81410 0.75580 0.50835 0.91733 0.93310 0.77516 -0.02369 0.16999 0.22719 1.17439 0.81413 0.75839 0.50380 0.93168 0.91909 0.77175 0.09844 0.05495 0.20854 0.51586 0.24676 0.51800 0.27791 0.51951 0.29459 0.51933 0.28079 0.51458 0.22819 0.52051 0.26967 0.51870 0.27557 0.51914 0.28137 0.50063 0.18988 0.51604 0.26361 0.51578 0.27481 0.51559 0.27482 0.51448 0.20860 0.52238 0.25165 0.52024 0.24286 0.52090 0.24602 0.52012 0.24360 -0.6180 2.6061 2.5300 3.6844 -73.6674 -87.4617 -86.5117 3.9742 -2.2857 -2.2108 8.8795 -4.9148 -3.9647 3.9742 -2.2857 -2.2108 87.4396 5.8070 3.0751 25.1272 -8.5890 -9.4185 2.9832 -2.2242 11.7507 5.9805 -4228.5226 -1069.1837 -263.9000 94.8787 -55.8136 93.8079 -6.3540 -9.1567 -1.8016 -893.1067 -815.6169 -233.6374 9.2313 5.8704 5.3339 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 0 174.13449999999995 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323385 0.000000 3.545630 2.525690 0.000000 4.669142 3.123326 1.544400 0.000000 2.832885 1.474545 1.547596 2.593442 0.000000 5.739704 4.544538 2.576773 1.545874 3.970451 0.000000 6.986302 5.537534 3.957024 2.576599 5.169984 1.544012 0.000000 1.273379 1.386375 3.366610 4.150944 2.497269 5.384629 6.444107 0.000000 2.434372 2.464833 4.653597 5.116677 3.850357 6.303493 7.134184 1.510283 0.000000 2.863785 3.714072 5.813376 6.431146 4.979407 7.553330 8.441310 2.502073 1.418179 0.000000 3.709763 2.949805 5.075064 5.112547 4.408838 6.265842 6.803108 2.581694 1.419921 2.446913 0.000000 4.266175 4.898174 7.060358 7.507057 6.256854 8.590586 9.324484 3.812034 2.455477 1.410164 2.824996 0.000000 4.875892 4.349614 6.467388 6.414581 5.815378 7.483928 7.872136 3.866458 2.457703 2.824687 1.412533 2.447099 0.000000 5.102515 5.156981 7.344183 7.504647 6.611719 8.565320 9.076865 4.349077 2.840250 2.448504 2.449380 1.415251 1.414107 0.000000 3.099121 2.765050 1.106979 2.186788 2.169231 2.816831 4.257310 3.155290 4.405369 5.427794 4.961404 6.678004 6.305461 7.058497 0.000000 4.237471 3.451349 1.109396 2.180951 2.164281 2.812417 4.250529 4.268595 5.646803 6.736991 6.148369 8.034475 7.549274 8.392737 1.777624 0.000000 5.324437 3.475451 2.183839 1.111257 2.828217 2.179995 2.802144 4.711454 5.659179 7.020126 5.558107 8.074878 6.843652 8.002831 3.102613 2.535625 0.000000 4.473715 2.795384 2.181188 1.110076 2.833898 2.175443 2.800559 3.733292 4.420559 5.775713 4.204944 6.726094 5.437799 6.588276 2.540820 3.097091 1.781332 0.000000 2.456592 2.085345 2.179746 3.532414 1.104360 4.753213 6.078824 2.595372 4.071858 4.955134 4.923274 6.318395 6.295876 6.893619 2.496224 2.455910 3.816552 3.846030 0.000000 3.797883 2.102092 2.191677 2.836955 1.106898 4.276217 5.306963 3.328041 4.529515 5.700580 4.906680 6.909947 6.273954 7.157470 3.092460 2.529361 2.619507 3.169061 1.794139 0.000000 5.474752 4.679654 2.799736 2.176509 4.250266 1.108760 2.182303 5.253501 6.120219 7.259406 6.170294 8.277435 7.340534 8.318758 2.584303 3.133967 3.092584 2.524251 4.907020 4.800004 0.000000 6.187974 5.117341 2.801496 2.178595 4.249242 1.109161 2.181870 5.988466 7.067235 8.283335 7.162385 9.405918 8.436005 9.478742 3.133943 2.580206 2.534421 3.090553 4.885658 4.461881 1.774113 0.000000 3.227328 1.019466 3.095974 3.232577 2.160118 4.702714 5.442093 2.086463 2.606511 3.964103 2.593808 4.943172 3.933100 4.933868 3.486131 4.046722 3.387611 2.691977 2.955688 2.372018 4.965346 5.378103 0.000000 7.796810 6.525868 4.774635 3.539472 6.106229 2.203715 1.105462 7.350194 8.044823 9.303977 7.738133 10.175564 8.766304 9.938984 4.944132 4.938126 3.818173 3.815720 6.943902 6.293563 2.530686 2.528601 6.491995 0.000000 7.475265 5.784145 4.281779 2.844120 5.331166 2.198715 1.106579 6.856333 7.569807 8.934059 7.180548 9.822307 8.259988 9.527012 4.821723 4.472681 2.616211 3.166395 6.285520 5.235596 3.108872 2.549161 5.577916 1.786998 0.000000 6.894737 5.401522 4.282551 2.845054 5.334877 2.198541 1.106555 6.223192 6.691218 7.990160 6.187828 8.743054 7.132983 8.368707 4.482867 4.816947 3.166439 2.616008 6.304749 5.531780 2.547782 3.108520 5.182356 1.786537 1.786410 0.000000 2.508178 3.986594 5.881212 6.731301 5.030215 7.824674 8.864803 2.651704 2.159928 1.094903 3.427696 2.191738 3.919158 3.450820 5.420445 6.689026 7.354850 6.224830 4.767899 5.817087 7.484198 8.446285 4.462121 9.694759 9.382539 8.523351 0.000000 4.059772 2.689997 4.563614 4.330533 4.039619 5.485558 5.887070 2.835123 2.195379 3.449271 1.097264 3.921365 2.165031 3.433917 4.605003 5.647605 4.689996 3.357809 4.768305 4.415525 5.515021 6.415710 2.077992 6.856614 6.193437 5.251890 4.341287 0.000000 4.919206 5.848975 7.966345 8.505696 7.146721 9.563024 10.342949 4.676222 3.446148 2.174400 3.920529 1.095541 3.440453 2.180159 7.523789 8.899106 9.098884 7.759099 7.091268 7.824246 9.196407 10.350967 5.966326 11.168109 10.870386 9.772445 2.529128 5.016789 0.000000 5.838199 5.020030 7.012877 6.729819 6.450330 7.731795 7.907807 4.754267 3.448548 3.920196 2.176304 3.440900 1.095613 2.179606 6.925637 8.107314 7.080944 5.685797 7.055734 6.807430 7.648022 8.736705 4.436379 8.786815 8.241486 7.072256 5.014540 2.484864 4.347190 0.000000 6.173156 6.230642 8.408581 8.500619 7.692228 9.521329 9.942616 5.444627 3.935949 3.441737 3.442081 2.182453 2.180078 1.095699 8.116188 9.467005 8.983788 7.544894 7.985582 8.208867 9.261098 10.466915 5.951658 10.781645 10.391679 9.170504 4.360785 4.335060 2.513841 2.511327 0.000000 1.1882433 0.2819993 0.2429399 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6293 LenP2D= 20715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.314183701975 -596.315350462028 -0.001166760053 -596.521190912318 -0.205840450290 -595.890690280140 0.630500632178 -596.600378123309 -0.709687843169 -596.655316824916 -0.054938701607 -596.657472660443 -0.002155835527 -596.657546134716 -0.000073474273 -596.657557133357 -0.000010998641 -596.657640380419 -0.000083247062 -596.657639548464 0.000000831956 -596.657640760696 -0.000001212232 -596.657640750904 0.000000009792 -596.657640794459 -0.000000043555 -596.657640796760 -0.000000002301 -596.657640796791 -0.000000000031 -596.657640796797 -0.000000000006 -596.657640797 17 5.945225925075e+02 -3.082229265671e+03 1.044156066945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43148489e-01 1.02531633e+00 9.95376827e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012418022 -0.052298324 -0.033741039 0.016323905 0.001951210 -0.000231821 -0.001957006 0.002742574 0.002669695 -0.005721035 -0.004950608 -0.007377023 -0.007459884 -0.011608092 -0.002438355 0.001581440 0.003401677 0.003354155 -0.004767325 0.003716056 -0.002865765 0.002429756 0.033805396 0.028634857 -0.031679557 -0.013090435 0.008025885 0.022791860 -0.008971135 -0.007474103 0.005310175 0.027066073 0.006568576 0.010186575 -0.004888325 -0.003556804 -0.001021369 0.013349766 0.003760927 0.010446138 0.008809545 0.000841703 0.002956916 -0.002032043 -0.005135569 -0.006561225 -0.004468471 0.000067459 -0.002776765 0.001192336 0.008426369 0.006588247 0.004050650 -0.000806838 0.003089808 -0.006008996 -0.001378926 -0.004883434 -0.001189710 0.006636011 0.002326548 -0.002806522 -0.006915812 -0.005461264 -0.005867679 -0.000037512 0.005444115 0.003174755 0.000779825 -0.005447891 0.004974968 -0.003303565 -0.002245007 0.002000034 0.006961613 0.005238613 0.005137308 -0.000500462 -0.005440717 -0.005499327 -0.001636844 -0.007675718 -0.000237871 0.000404446 0.005901747 -0.002178685 -0.001616303 -0.000341091 0.006524156 0.001720260 0.005241466 0.004199720 0.000164959 0.052298324 0.010796537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.671866381356 -596.671942298200 -0.000075916844 -596.671941540082 0.000000758118 -596.672152896050 -0.000211355968 -596.672152297325 0.000000598725 -596.672153200349 -0.000000903024 -596.672153249909 -0.000000049561 -596.672153254456 -0.000000004547 -596.672153254786 -0.000000000329 -596.672153254827 -0.000000000042 -596.672153254843 -0.000000000015 -596.672153255 11 5.935216727864e+02 -3.043997994279e+03 1.025667123151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.725455 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0.428028 0.436340 0.449136 0.464825 0.469874 0.484572 0.494255 0.499907 0.510883 0.534057 0.566930 0.580988 0.602005 0.615091 0.624635 0.658625 0.670368 0.701940 0.710051 0.740284 0.792320 0.795562 0.842063 0.860260 0.872405 0.895750 0.908209 0.926167 0.938082 0.957705 0.969210 0.980495 1.008473 1.017517 1.021604 1.043463 1.070611 1.081486 1.096860 1.107740 1.129072 1.136647 1.143450 1.170523 1.189090 1.204038 1.244090 1.259417 1.280500 1.306346 1.427653 1.473941 1.482637 1.714120 22.276633 22.485396 22.497451 22.547256 22.574032 22.585876 22.622681 22.655993 22.658830 22.671631 22.674186 22.768908 31.495346 41.573293 29.117748 22.045668 15.957183 15.958856 15.953963 15.954933 15.955847 15.956262 15.955846 15.954562 15.959101 15.957257 15.958856 15.957748 2.431627 2.107834 1.505125 1.377780 1.568843 1.615765 1.496372 1.493986 1.576615 1.457933 1.506927 1.429995 1.320857 1.136249 1.197129 1.292101 1.210059 1.202155 1.226240 1.075595 1.225537 1.339209 1.176906 1.329630 1.253746 1.609156 1.212024 1.504889 1.245988 1.471779 1.128897 1.184366 1.366576 1.068197 1.162942 1.298614 1.961473 2.347887 1.643643 1.379947 1.922145 1.303510 1.072536 1.050365 1.304782 1.515110 1.174524 1.198844 1.169220 1.420918 1.131663 1.199335 1.048210 1.173008 1.238374 1.305580 1.161916 0.877569 1.332225 1.255225 1.254038 1.351888 1.225308 1.324667 1.357091 1.427047 1.414405 1.242065 1.506483 1.263410 1.374360 1.428785 1.732213 1.432852 1.358658 1.412417 1.764038 1.429397 1.355822 1.672709 1.445475 1.606605 1.750649 1.592613 1.438317 2.114998 1.675028 1.624048 2.186284 1.808008 2.087694 2.113815 2.340575 1.481770 2.252372 2.328412 1.934346 2.503090 1.808724 2.251661 1.586605 2.820995 1.983324 2.184563 1.852713 2.875049 2.556820 1.986528 2.166913 2.320426 2.664048 2.511336 2.535959 2.381552 2.922412 2.633586 2.979199 2.914137 2.865789 2.931790 2.908166 2.904180 2.997717 3.070805 2.985486 2.965119 2.664015 2.959430 2.630609 2.576721 2.667510 2.765215 2.629932 2.695648 2.614154 2.547658 2.551287 2.737422 2.790661 2.697887 2.850940 2.702153 3.044079 3.097834 3.133917 5.132317 57.411430 57.415613 57.409280 57.406131 57.409033 57.401025 57.397683 57.388874 57.383356 57.391314 57.377176 57.381167 80.073920 105.844237 5.935216727864D+02 PT1346.100S 2017-06-16T03:36:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.243844 -0.370990 -0.368796 -0.355386 -0.435480 -0.362064 -0.698975 0.144219 0.301187 -0.370327 -0.382761 -0.227387 -0.251713 -0.235172 0.237385 0.204086 0.185892 0.199880 0.257227 0.209824 0.205726 0.199486 0.309491 0.220353 0.209404 0.209594 0.276922 0.225971 0.236906 0.233071 0.236272 0.00000 -9.92083 -9.91699 -9.91649 -9.91343 -9.90993 -9.89135 -9.89124 -9.89055 -9.88165 -0.93848 -0.83939 -0.78451 -0.72329 -0.69756 -0.68328 -0.67216 -0.61842 -0.57529 -0.55498 -0.54006 -0.52990 -0.51040 -0.49071 -0.44685 -0.42858 -0.41316 -0.40667 -0.39708 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1.30635 1.42765 1.47394 1.48264 1.71412 22.27663 22.48540 22.49745 22.54726 22.57403 22.58588 22.62268 22.65599 22.65883 22.67163 22.67419 22.76891 31.49535 41.57329 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 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 -18.72546 -14.02401 -9.99686 -9.93031 -9.92385 -9.92083 -9.91699 -9.91649 -9.91343 -9.90993 -9.89135 -9.89124 -9.89055 -9.88165 -0.93848 -0.83939 -0.78451 -0.72329 -0.69756 -0.68328 -0.67216 -0.61842 -0.57529 -0.55498 -0.54006 -0.52990 -0.51040 -0.49071 -0.44685 -0.42858 -0.41316 -0.40667 -0.39708 -0.38523 -0.38146 -0.37844 -0.36278 -0.34945 -0.34717 -0.34254 -0.32319 -0.31699 -0.31368 -0.30560 -0.29928 -0.28558 -0.27955 -0.27820 -0.23601 -0.23183 -0.21159 -0.19850 -0.07042 -0.04612 0.01248 0.04641 0.08327 0.09267 0.10030 0.10237 0.10574 0.12350 0.13275 0.13405 0.13708 0.14000 0.14714 0.14792 0.15947 0.16424 0.16888 0.17857 0.18702 0.19003 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13251 0.85920 0.97107 0.86375 1.26486 1.04103 1.07111 0.45311 0.28123 0.34462 1.15916 0.83116 0.82362 0.71023 0.99335 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0.19865 0.51154 0.25763 0.51235 0.29016 0.51339 0.30693 0.51375 0.29483 0.50865 0.23494 0.51488 0.28050 0.51364 0.28557 0.51375 0.29245 0.49818 0.19904 0.51122 0.27063 0.51092 0.28105 0.51085 0.28088 0.50963 0.21486 0.51752 0.27193 0.51546 0.25282 0.51581 0.25594 0.51550 0.25273 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282500 -0.383317 -0.358096 -0.344800 -0.402669 -0.347581 -0.693067 0.161183 0.273997 -0.351833 -0.353510 -0.221635 -0.238223 -0.228038 0.230834 0.197496 0.179679 0.191428 0.256411 0.204619 0.200788 0.193794 0.302782 0.218150 0.208031 0.208273 0.275513 0.210548 0.231723 0.228245 0.231773 0.00000 -2.32793267e-01 1.12959149e+00 9.31577601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5917 2.8711 2.3678 3.7683 -73.0922 -87.9522 -86.2393 4.7387 -2.8316 -1.3284 9.3357 -5.5243 -3.8114 4.7387 -2.8316 -1.3284 84.1363 8.9160 -1.6328 21.8785 -4.6999 -14.5037 1.7196 -2.9882 10.1315 7.6474 -4582.9940 -1070.6593 -285.0043 114.0967 -84.4847 101.7171 0.0546 -22.1349 2.5192 -946.8877 -882.3725 -233.5904 12.8862 4.2178 5.7864 0 -596.6721533 6.073E-9 2.516E-5 6.9408472,-4.1071824,-2.8336648,3.5230913,-2.1052513,-0.9876302 C01 [X(C12H17N1O1)] -0.2327933 1.1295915 0.9315776 @ 0.000028247 0.000029963 0.000007214 -0.000028500 -0.000025237 0.000049095 0.000000933 0.000019975 -0.000010887 -0.000002426 0.000019754 0.000001525 -0.000007776 0.000041366 0.000014782 -0.000004305 -0.000002270 -0.000005207 -0.000002537 0.000003185 -0.000004254 -0.000025268 -0.000144377 -0.000031947 -0.000020271 0.000037091 0.000057437 0.000002376 0.000017368 -0.000007814 0.000064770 0.000065129 -0.000018185 0.000019509 0.000024561 0.000006336 -0.000020079 -0.000027077 -0.000001283 0.000006304 -0.000019490 -0.000009933 0.000004629 0.000002604 -0.000009326 -0.000000954 -0.000021179 0.000024097 -0.000000826 -0.000001151 0.000015206 0.000015418 0.000003600 -0.000002262 0.000016487 0.000005432 -0.000032940 -0.000003483 -0.000026059 0.000021725 0.000001956 -0.000012223 -0.000014224 -0.000009627 -0.000012977 0.000002640 0.000000517 0.000049256 -0.000039425 -0.000004643 -0.000010510 -0.000012271 -0.000003237 -0.000004514 0.000009216 0.000013468 -0.000000060 -0.000004088 -0.000003468 -0.000015260 -0.000006243 -0.000022404 0.000000165 0.000006480 -0.000001255 -0.000015172 0.000001001 -0.000014864 0.000008460 -0.000002041 0.000001310 0.000009648 -0.000004421 174.13449999999995 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000088484 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1559.inp" -scrdir="/scratch/" chk=000088484-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 000088484 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000160 0.000028 0.079392 0.028927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.163014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.1370357938 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323384 0.000000 3.545629 2.525690 0.000000 4.669141 3.123326 1.544400 0.000000 2.832885 1.474545 1.547596 2.593441 0.000000 5.739704 4.544538 2.576774 1.545875 3.970451 0.000000 6.986302 5.537534 3.957024 2.576599 5.169984 1.544012 0.000000 1.273379 1.386374 3.366609 4.150943 2.497268 5.384629 6.444106 0.000000 2.434372 2.464832 4.653597 5.116677 3.850357 6.303494 7.134184 1.510283 0.000000 2.863786 3.714071 5.813376 6.431145 4.979407 7.553330 8.441310 2.502073 1.418178 0.000000 3.709763 2.949804 5.075063 5.112546 4.408837 6.265842 6.803107 2.581694 1.419921 2.446913 0.000000 4.266175 4.898174 7.060358 7.507057 6.256854 8.590587 9.324484 3.812034 2.455477 1.410164 2.824996 0.000000 4.875892 4.349614 6.467388 6.414581 5.815377 7.483929 7.872136 3.866458 2.457703 2.824687 1.412534 2.447098 0.000000 5.102516 5.156981 7.344183 7.504646 6.611719 8.565321 9.076865 4.349078 2.840251 2.448504 2.449380 1.415251 1.414106 0.000000 3.099121 2.765050 1.106978 2.186787 2.169231 2.816831 4.257310 3.155290 4.405370 5.427794 4.961404 6.678004 6.305462 7.058498 0.000000 4.237471 3.451349 1.109396 2.180951 2.164281 2.812417 4.250529 4.268594 5.646803 6.736991 6.148368 8.034475 7.549274 8.392738 1.777624 0.000000 5.324437 3.475452 2.183839 1.111258 2.828217 2.179995 2.802144 4.711454 5.659180 7.020126 5.558106 8.074878 6.843653 8.002831 3.102613 2.535625 0.000000 4.473715 2.795385 2.181189 1.110075 2.833898 2.175443 2.800559 3.733293 4.420560 5.775714 4.204944 6.726094 5.437800 6.588277 2.540821 3.097092 1.781332 0.000000 2.456592 2.085345 2.179746 3.532414 1.104361 4.753213 6.078824 2.595372 4.071858 4.955133 4.923274 6.318395 6.295876 6.893619 2.496225 2.455910 3.816553 3.846031 0.000000 3.797883 2.102093 2.191678 2.836955 1.106898 4.276217 5.306963 3.328040 4.529515 5.700580 4.906680 6.909947 6.273954 7.157470 3.092460 2.529361 2.619507 3.169061 1.794140 0.000000 5.474751 4.679654 2.799736 2.176510 4.250266 1.108761 2.182304 5.253501 6.120220 7.259406 6.170293 8.277435 7.340535 8.318758 2.584302 3.133968 3.092584 2.524251 4.907020 4.800004 0.000000 6.187973 5.117341 2.801496 2.178595 4.249242 1.109160 2.181870 5.988466 7.067235 8.283335 7.162385 9.405918 8.436005 9.478742 3.133942 2.580206 2.534420 3.090553 4.885658 4.461881 1.774113 0.000000 3.227328 1.019466 3.095975 3.232577 2.160118 4.702715 5.442093 2.086463 2.606511 3.964103 2.593808 4.943171 3.933100 4.933868 3.486131 4.046722 3.387612 2.691978 2.955689 2.372018 4.965346 5.378103 0.000000 7.796810 6.525868 4.774635 3.539473 6.106229 2.203715 1.105462 7.350194 8.044824 9.303976 7.738132 10.175565 8.766304 9.938984 4.944132 4.938126 3.818173 3.815719 6.943902 6.293563 2.530687 2.528601 6.491995 0.000000 7.475265 5.784145 4.281779 2.844120 5.331166 2.198714 1.106579 6.856333 7.569807 8.934059 7.180548 9.822308 8.259988 9.527012 4.821722 4.472682 2.616211 3.166395 6.285520 5.235596 3.108873 2.549161 5.577917 1.786998 0.000000 6.894737 5.401523 4.282552 2.845054 5.334878 2.198541 1.106555 6.223192 6.691219 7.990160 6.187828 8.743055 7.132984 8.368707 4.482867 4.816948 3.166440 2.616008 6.304750 5.531781 2.547783 3.108520 5.182357 1.786537 1.786410 0.000000 2.508179 3.986594 5.881212 6.731300 5.030215 7.824674 8.864803 2.651705 2.159929 1.094903 3.427696 2.191739 3.919158 3.450820 5.420446 6.689026 7.354851 6.224831 4.767899 5.817087 7.484198 8.446284 4.462122 9.694760 9.382540 8.523352 0.000000 4.059772 2.689996 4.563614 4.330532 4.039618 5.485558 5.887070 2.835123 2.195378 3.449271 1.097263 3.921365 2.165031 3.433917 4.605003 5.647605 4.689996 3.357810 4.768304 4.415525 5.515021 6.415709 2.077992 6.856614 6.193437 5.251890 4.341287 0.000000 4.919207 5.848975 7.966345 8.505696 7.146721 9.563024 10.342949 4.676223 3.446149 2.174400 3.920529 1.095541 3.440453 2.180160 7.523790 8.899106 9.098884 7.759100 7.091268 7.824246 9.196408 10.350967 5.966326 11.168109 10.870387 9.772446 2.529128 5.016789 0.000000 5.838199 5.020030 7.012877 6.729818 6.450329 7.731795 7.907806 4.754267 3.448548 3.920196 2.176305 3.440899 1.095613 2.179606 6.925637 8.107314 7.080944 5.685798 7.055734 6.807429 7.648022 8.736704 4.436379 8.786815 8.241486 7.072257 5.014540 2.484864 4.347190 0.000000 6.173156 6.230642 8.408581 8.500619 7.692227 9.521329 9.942615 5.444628 3.935949 3.441738 3.442082 2.182453 2.180078 1.095699 8.116188 9.467005 8.983788 7.544895 7.985582 8.208867 9.261098 10.466915 5.951658 10.781645 10.391679 9.170504 4.360785 4.335060 2.513841 2.511327 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:7,6,4,14,12,13,3,10,11,5,9,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1882432 0.2819993 0.2429399 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= 7021 NPrTT= 35325 LenC2= 6293 LenP2D= 20715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.347739231990 -596.284654681566 0.063084550424 -596.515329601939 -0.230674920373 -596.547298359312 -0.031968757373 -596.664208096632 -0.116909737320 -596.670812221928 -0.006604125296 -596.671778632208 -0.000966410280 -596.671932514684 -0.000153882476 -596.671946042724 -0.000013528040 -596.671947349563 -0.000001306839 -596.672159936721 -0.000212587157 -596.672160198900 -0.000000262179 -596.672160170313 0.000000028587 -596.672160238815 -0.000000068502 -596.672160245456 -0.000000006642 -596.672160246034 -0.000000000578 -596.672160246154 -0.000000000119 -596.672160246166 -0.000000000013 -596.672160246 18 5.935216265572e+02 -3.043997924213e+03 1.025667101616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.64D+02 9.56D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 7.73D+01 1.96D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.78D-01 7.03D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 9.39D-05 1.01D-03. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 1.65D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.61D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 5.83D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.163 12.472 139.742 -14.977 13.747 94.179 281.371 22.236 266.703 -42.310 53.992 171.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.600S 2017-06-16T03:42:16.000+02:00 -18.72545 -14.02401 -9.99685 -9.93031 -9.92385 -9.92084 -9.91699 -9.91649 -9.91343 -9.90993 -9.89135 -9.89125 -9.89055 -9.88165 -0.93848 -0.83939 -0.78451 -0.72329 -0.69756 -0.68328 -0.67216 -0.61842 -0.57529 -0.55498 -0.54006 -0.52990 -0.51041 -0.49071 -0.44685 -0.42858 -0.41316 -0.40667 -0.39708 -0.38524 -0.38146 -0.37844 -0.36278 -0.34946 -0.34717 -0.34254 -0.32319 -0.31699 -0.31368 -0.30560 -0.29928 -0.28558 -0.27955 -0.27820 -0.23601 -0.23183 -0.21159 -0.19850 -0.07042 -0.04612 0.01248 0.04641 0.08326 0.09267 0.10030 0.10237 0.10574 0.12350 0.13275 0.13405 0.13708 0.13999 0.14713 0.14792 0.15947 0.16424 0.16888 0.17857 0.18702 0.19003 0.19155 0.20395 0.21088 0.21822 0.22470 0.23585 0.24498 0.25663 0.25920 0.26045 0.27574 0.27632 0.27872 0.28608 0.29205 0.30124 0.30897 0.32443 0.33070 0.34388 0.34513 0.35201 0.35802 0.36688 0.37638 0.38173 0.38666 0.39446 0.40357 0.40604 0.41296 0.41950 0.42803 0.43634 0.44913 0.46482 0.46987 0.48457 0.49426 0.49991 0.51087 0.53406 0.56694 0.58098 0.60201 0.61509 0.62464 0.65860 0.67038 0.70194 0.71005 0.74029 0.79232 0.79557 0.84206 0.86025 0.87240 0.89575 0.90821 0.92617 0.93808 0.95770 0.96920 0.98049 1.00847 1.01751 1.02160 1.04345 1.07061 1.08149 1.09686 1.10774 1.12907 1.13665 1.14345 1.17052 1.18909 1.20404 1.24410 1.25941 1.28050 1.30635 1.42765 1.47394 1.48264 1.71412 22.27663 22.48540 22.49745 22.54725 22.57403 22.58587 22.62268 22.65599 22.65883 22.67163 22.67419 22.76891 31.49535 41.57330 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282495 -0.383318 -0.358107 -0.344788 -0.402730 -0.347574 -0.693077 0.161203 0.274006 -0.351826 -0.353529 -0.221643 -0.238209 -0.228043 0.230839 0.197500 0.179687 0.191423 0.256426 0.204637 0.200788 0.193791 0.302782 0.218149 0.208033 0.208275 0.275500 0.210554 0.231728 0.228240 0.231778 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 O N C C C C C C C C C C C C -0.282495 -0.080536 0.070232 0.026322 0.058333 0.047006 -0.058619 0.161203 0.274006 -0.076327 -0.142975 0.010085 -0.009969 0.003734 0.00000 -2.55186558e-01 1.12032383e+00 9.36887849e-01 1.80163193e+02 1.24724184e+01 1.39742064e+02 -1.49770945e+01 1.37472318e+01 9.41788676e+01 -3.2731 -0.0008 -0.0006 -0.0001 1.5779 10.2032 20.0487 27.3139 49.5808 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 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 19.4277 27.1487 49.5703 56.1627 91.9395 121.7910 129.8188 167.3470 205.7664 235.2985 267.1419 309.5580 362.1277 385.9659 401.6517 415.3439 489.4786 501.8717 538.0155 614.6028 655.6074 687.8717 702.5756 727.6636 760.6689 792.0842 793.5048 854.1158 870.3006 888.9968 923.3310 933.1027 963.5450 983.3016 989.3413 1005.4018 1021.9071 1034.4675 1057.4035 1081.9727 1084.2542 1115.2424 1136.6967 1150.3352 1172.9265 1190.1530 1211.2933 1239.0368 1266.6305 1274.5133 1287.5693 1298.5973 1315.6450 1337.6030 1349.8862 1369.1269 1384.3195 1388.1375 1431.4509 1445.9089 1459.4865 1466.0099 1469.8727 1476.7256 1478.5054 1486.9387 1497.3816 1572.6241 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