Gaussian 09 GINC-KIMIK2067 CBGUSER 000291488 EM64L-G09RevD.01 9-Apr-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 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4100.inp" -scrdir="/scratch/" chk=000291488.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 000291488 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 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 16 16 16 17 17 17 15 16 12 15 6 7 9 9 12 8 18 19 10 11 12 20 21 13 15 22 23 14 24 14 25 26 17 27 28 29 30 31 1.3644 1.4696 1.2058 1.2086 1.5 1.4015 1.4434 1.3171 1.4168 1.5277 1.1151 1.1197 1.5058 1.3735 1.5295 1.1091 1.1105 1.4521 1.5112 1.1138 1.1198 1.4303 1.0878 1.3579 1.0944 1.0921 1.512 1.1044 1.106 1.0977 1.0977 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 7 9 4 4 4 8 8 18 4 4 10 6 6 6 12 12 20 4 4 5 7 7 7 15 15 22 7 7 14 2 2 5 9 9 14 11 11 13 1 1 3 1 1 1 17 17 27 16 16 16 29 29 30 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 9 12 8 18 19 18 19 19 10 11 11 12 20 21 20 21 21 5 13 13 15 22 23 22 23 23 14 24 24 5 8 8 14 25 25 13 26 26 3 10 10 17 27 28 27 28 28 29 30 31 30 31 31 118.2556 121.2286 117.8754 120.8946 123.1753 112.0402 107.9987 110.1796 110.1342 108.2236 108.1992 119.793 120.3789 119.805 111.4323 110.1187 111.4435 110.1645 108.585 104.8912 122.6356 116.4171 120.9258 111.8688 112.0141 109.5287 109.3209 109.5866 104.2349 120.4511 120.8301 118.7188 122.4773 122.8867 114.5761 121.5079 115.5819 122.9101 120.2913 118.3673 121.3408 123.704 108.754 127.5355 109.9168 108.3027 100.3473 112.9283 113.5113 111.0015 111.3414 111.8349 111.4249 107.5129 107.1667 107.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 9 9 4 4 4 18 18 18 19 19 19 4 4 4 11 11 11 4 4 10 10 6 6 20 20 21 21 4 4 5 5 7 7 22 22 23 23 7 7 24 24 9 9 25 25 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 3 10 17 27 28 8 18 19 8 18 19 10 11 10 11 5 13 5 13 4 13 2 8 12 20 21 12 20 21 12 20 21 15 22 23 15 22 23 14 24 14 24 2 5 2 5 2 5 14 25 14 25 1 3 1 3 1 3 13 26 13 26 11 26 11 26 29 30 31 29 30 31 29 30 31 0.1984 179.3377 -76.2805 47.5189 163.8862 -155.7736 82.7601 -35.2272 24.6492 -96.8172 145.1956 -4.0054 177.7487 175.5591 -2.6869 3.9339 -177.7387 -175.6448 2.6826 -8.6559 173.0903 166.3646 -16.3751 -46.9131 -169.4733 74.5556 73.3174 -49.2428 -165.214 -168.5883 68.8515 -47.1196 82.8964 -40.2532 -155.3929 -98.8474 138.0029 22.8632 0.8955 -179.1158 -177.3503 2.6384 -138.9244 43.8279 -16.3904 166.3619 97.9593 -79.2884 -0.985 178.9988 177.373 -2.6432 105.2922 -75.6108 -130.0464 49.0506 -16.3851 162.7119 0.8178 -179.465 -179.1711 0.5461 -0.7226 179.5687 179.2948 -0.4139 -171.4478 -51.1434 68.9668 67.4925 -172.2031 -52.0929 -59.9808 60.3237 -179.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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= 8515 NPrTT= 43764 LenC2= 7654 LenP2D= 25334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00610 0.00619 0.00738 0.00775 0.00960 0.01171 0.01532 0.01626 0.01828 0.01948 0.02065 0.02106 0.02156 0.02311 0.02602 0.03318 0.03864 0.04207 0.05039 0.05125 0.05533 0.05608 0.05664 0.05827 0.05877 0.06211 0.06422 0.08728 0.08800 0.09215 0.09948 0.11653 0.11707 0.13524 0.13768 0.15368 0.15939 0.15999 0.16000 0.16021 0.16058 0.19731 0.21077 0.21643 0.22142 0.22648 0.23545 0.24284 0.24760 0.24944 0.25019 0.25806 0.27438 0.28528 0.28788 0.29663 0.31101 0.31340 0.31584 0.31735 0.32024 0.32240 0.32372 0.32538 0.32768 0.33030 0.33196 0.33555 0.33919 0.33973 0.34307 0.34571 0.34811 0.35085 0.35798 0.36536 0.37727 0.40145 0.41035 0.48394 0.50579 0.51318 0.52707 0.56945 0.83518 0.98805 RFO step: Lambda=-1.76599448D-07. 1 2 0.00153834 0.00000088 0.00000059 0.00000031 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 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 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 2.62012 2.84121 2.38903 2.36993 2.83388 2.63829 2.71347 2.53552 2.64733 2.90816 2.09548 2.07761 2.88142 2.63075 2.91142 2.08137 2.09195 2.73009 2.89659 2.08484 2.07791 2.70649 2.06405 2.61850 2.06374 2.06876 2.89103 2.08599 2.08077 2.08930 2.08545 2.08397 2.03835 2.12600 2.02346 2.13210 2.11498 1.92494 1.88592 1.90368 1.91809 1.91437 1.91658 2.09334 2.09611 2.09373 1.91330 1.91996 1.91689 1.91305 1.91119 1.88928 2.16831 2.02629 2.08825 1.96103 1.94498 1.88857 1.88940 1.89080 1.88703 2.09164 2.07699 2.11455 2.14649 2.13159 2.00451 2.12236 2.01618 2.14455 2.09513 2.08968 2.09833 2.16647 1.92743 2.18914 1.93200 1.88919 1.80113 1.94807 1.96010 1.92690 1.90987 1.93804 1.93826 1.88669 1.88555 1.90396 0.00265 -3.12177 -1.50217 0.63807 2.68047 -2.64778 1.53847 -0.54430 0.55377 -1.54316 2.65725 -0.00724 3.13843 3.07065 -0.06686 0.05028 -3.11879 -3.03113 0.08299 -0.23916 2.93082 2.95954 -0.21856 -0.94949 -3.05431 1.15111 1.12796 -0.97686 -3.05463 -3.04654 1.13183 -0.94594 1.47156 -0.65243 -2.72488 -1.67410 2.48509 0.41264 0.01038 -3.13123 -3.12713 0.01444 -2.37306 0.80469 -0.26406 2.91370 1.80606 -1.29937 -0.04608 3.10966 3.06938 -0.05807 1.82806 -1.29608 -2.29976 0.85929 -0.25738 2.90166 0.02543 -3.12690 -3.11615 0.01471 -0.00596 -3.13677 3.12044 -0.01037 -3.04831 -0.96698 1.15483 1.12931 -3.07255 -0.95074 -1.04542 1.03590 -3.12547 0.00005 0.00005 -0.00006 0.00008 -0.00008 -0.00013 0.00002 -0.00006 0.00001 0.00002 0.00001 0.00009 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00001 0.00007 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00006 -0.00001 -0.00005 -0.00006 0.00006 -0.00005 0.00003 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00010 -0.00003 0.00005 -0.00001 -0.00002 -0.00009 -0.00006 -0.00006 0.00002 0.00013 0.00006 -0.00006 0.00001 0.00005 -0.00008 0.00005 -0.00004 0.00002 0.00004 0.00001 -0.00007 0.00003 0.00004 -0.00011 0.00001 0.00004 -0.00001 0.00010 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00005 -0.00002 0.00004 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0.00131 0.00166 0.00183 0.00173 0.00064 0.00068 0.00018 0.00022 -0.00139 -0.00053 -0.00096 -0.00010 0.00019 -0.00070 0.00045 0.00057 -0.00095 -0.00082 -0.00110 -0.00122 -0.00110 -0.00137 -0.00104 -0.00092 -0.00119 -0.00088 -0.00064 -0.00092 -0.00091 -0.00067 -0.00095 -0.00006 0.00017 -0.00002 0.00020 -0.00011 -0.00023 -0.00024 -0.00037 -0.00014 -0.00026 -0.00018 -0.00011 0.00064 0.00071 0.00114 0.00083 0.00086 0.00055 0.00109 0.00078 -0.00022 0.00002 -0.00045 -0.00021 0.00034 0.00010 0.00027 0.00002 -0.00075 -0.00065 -0.00061 -0.00088 -0.00078 -0.00074 -0.00072 -0.00063 -0.00059 2.62019 2.84141 2.38896 2.37003 2.83368 2.63807 2.71356 2.53541 2.64741 2.90817 2.09552 2.07779 2.88129 2.63074 2.91134 2.08140 2.09192 2.73012 2.89663 2.08491 2.07802 2.70639 2.06402 2.61843 2.06376 2.06875 2.89101 2.08597 2.08080 2.08928 2.08541 2.08392 2.03843 2.12611 2.02324 2.13219 2.11505 1.92478 1.88577 1.90380 1.91811 1.91445 1.91668 2.09320 2.09610 2.09387 1.91307 1.91996 1.91709 1.91307 1.91108 1.88941 2.16829 2.02619 2.08841 1.96115 1.94477 1.88861 1.88927 1.89068 1.88734 2.09164 2.07700 2.11455 2.14646 2.13161 2.00452 2.12237 2.01624 2.14449 2.09516 2.08968 2.09829 2.16641 1.92755 2.18909 1.93200 1.88929 1.80119 1.94806 1.96002 1.92683 1.90982 1.93812 1.93813 1.88675 1.88553 1.90402 0.00258 -3.12215 -1.50222 0.63808 2.68048 -2.64654 1.53988 -0.54300 0.55544 -1.54133 2.65898 -0.00660 3.13911 3.07084 -0.06664 0.04889 -3.11932 -3.03209 0.08288 -0.23898 2.93012 2.95999 -0.21799 -0.95043 -3.05513 1.15001 1.12674 -0.97796 -3.05600 -3.04758 1.13091 -0.94713 1.47069 -0.65306 -2.72580 -1.67501 2.48442 0.41169 0.01032 -3.13106 -3.12715 0.01465 -2.37317 0.80446 -0.26430 2.91333 1.80592 -1.29963 -0.04625 3.10955 3.07001 -0.05736 1.82920 -1.29525 -2.29890 0.85983 -0.25629 2.90244 0.02521 -3.12687 -3.11660 0.01451 -0.00562 -3.13667 3.12071 -0.01035 -3.04906 -0.96763 1.15422 1.12843 -3.07333 -0.95148 -1.04615 1.03528 -3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000025 0.005627 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.689367e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 16 16 16 17 17 17 15 16 12 15 6 7 9 9 12 8 18 19 10 11 12 20 21 13 15 22 23 14 24 14 25 26 17 27 28 29 30 31 1.3865 1.5035 1.2642 1.2541 1.4996 1.3961 1.4359 1.3417 1.4009 1.5389 1.1089 1.0994 1.5248 1.3921 1.5407 1.1014 1.107 1.4447 1.5328 1.1033 1.0996 1.4322 1.0922 1.3857 1.0921 1.0947 1.5299 1.1039 1.1011 1.1056 1.1036 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 7 9 4 4 4 8 8 18 4 4 10 6 6 6 12 12 20 4 4 5 7 7 7 15 15 22 7 7 14 2 2 5 9 9 14 11 11 13 1 1 3 1 1 1 17 17 27 16 16 16 29 29 30 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 9 12 8 18 19 18 19 19 10 11 11 12 20 21 20 21 21 5 13 13 15 22 23 22 23 23 14 24 24 5 8 8 14 25 25 13 26 26 3 10 10 17 27 28 27 28 28 29 30 31 30 31 31 116.7891 121.8106 115.936 122.1605 121.1793 110.2912 108.0553 109.0731 109.8984 109.6854 109.8119 119.9393 120.0983 119.962 109.6238 110.0055 109.8299 109.6097 109.5029 108.248 124.2353 116.0981 119.6481 112.3587 111.4391 108.207 108.2549 108.3346 108.119 119.8422 119.0028 121.155 122.9847 122.1308 114.8501 121.6025 115.5188 122.8735 120.0419 119.7299 120.2254 124.1296 110.4338 125.4285 110.6955 108.2424 103.1972 111.6164 112.3052 110.4033 109.4273 111.0418 111.0539 108.0996 108.0341 109.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 9 9 4 4 4 18 18 18 19 19 19 4 4 4 11 11 11 4 4 10 10 6 6 20 20 21 21 4 4 5 5 7 7 22 22 23 23 7 7 24 24 9 9 25 25 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 10 17 27 28 8 18 19 8 18 19 10 11 10 11 5 13 5 13 4 13 2 8 12 20 21 12 20 21 12 20 21 15 22 23 15 22 23 14 24 14 24 2 5 2 5 2 5 14 25 14 25 1 3 1 3 1 3 13 26 13 26 11 26 11 26 29 30 31 29 30 31 29 30 0.1516 -178.8642 -86.0679 36.5585 153.5799 -151.7065 88.1481 -31.1863 31.7289 -88.4165 152.2491 -0.4149 179.8189 175.9355 -3.8308 2.8806 -178.6937 -173.6709 4.7549 -13.703 167.9238 169.5691 -12.5228 -54.4016 -174.9988 65.9536 64.6274 -55.9698 -175.0173 -174.5538 64.849 -54.1985 84.3144 -37.3813 -156.1241 -95.919 142.3853 23.6424 0.5948 -179.4062 -179.1714 0.8276 -135.9666 46.1055 -15.1294 166.9427 103.4794 -74.4485 -2.6401 178.1703 175.8624 -3.3273 104.7401 -74.2601 -131.7663 49.2335 -14.7469 166.2529 1.4569 -179.158 -178.5421 0.8431 -0.3414 -179.7235 178.7878 -0.5943 -174.6553 -55.4039 66.1669 64.7046 -176.044 -54.4732 -59.8984 59.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.102207 0.000000 2.269855 6.474171 0.000000 4.346637 4.052967 3.480970 0.000000 6.661848 2.301338 5.546251 2.422519 0.000000 4.690670 3.569271 3.160509 1.499957 2.864426 0.000000 3.298179 5.450674 3.176883 1.401495 3.686806 2.528603 0.000000 5.891733 2.407570 4.096505 2.510653 2.479789 1.527664 3.791505 0.000000 5.550072 3.490856 4.765505 1.443393 1.317091 2.521463 2.474861 2.810845 0.000000 2.339003 6.356784 2.443278 2.515711 4.934665 2.928839 1.505806 4.385241 3.850450 0.000000 3.731685 6.234177 4.226070 2.407797 4.154413 3.787427 1.373462 4.877956 2.838277 2.491949 0.000000 6.936218 1.205840 5.407556 2.876654 1.416811 2.526023 4.277230 1.529524 2.405061 5.223948 5.081357 0.000000 5.786381 4.710465 5.526409 2.461065 2.410190 3.831869 2.811346 4.233541 1.452070 4.316003 2.418454 3.734782 0.000000 5.042237 5.916336 5.313351 2.807245 3.645292 4.306580 2.433756 5.055750 2.452248 3.814479 1.430259 4.855994 1.357939 0.000000 1.364397 6.843290 1.208566 3.266440 5.584956 3.376381 2.499242 4.592167 4.587421 1.511153 3.386919 5.705794 5.113052 4.646032 0.000000 1.469640 8.991348 2.746034 5.494547 7.675819 5.687263 4.600212 6.691306 6.642607 3.729587 4.998643 7.851580 6.895497 6.195767 2.433094 0.000000 2.441288 9.616910 3.143501 6.336845 8.566147 6.223936 5.536545 7.234986 7.618548 4.384358 6.147967 8.541860 8.054209 7.428158 3.094347 1.511992 0.000000 5.195042 3.731627 3.809118 2.127655 3.309253 1.115082 2.975105 2.179427 3.069381 3.160844 4.225055 2.893125 4.341097 4.789041 3.895895 6.298771 6.685424 0.000000 3.965304 4.478567 2.152269 2.159237 3.861294 1.119691 2.703679 2.158081 3.390226 2.604693 4.037160 3.473369 4.562372 4.810924 2.606562 4.815844 5.221204 1.810252 0.000000 6.484124 2.583405 4.496284 3.460620 3.406910 2.174757 4.664285 1.109136 3.862138 5.012053 5.847064 2.176973 5.303778 6.114217 5.140026 7.207922 7.547313 2.452532 2.553638 0.000000 5.769501 2.978433 3.906709 2.910104 2.894532 2.192596 4.057075 1.110532 3.142517 4.662725 5.049017 2.157648 4.414431 5.193905 4.555056 6.370500 6.983763 3.102898 2.432948 1.759698 0.000000 3.145824 6.120033 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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 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 N 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 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 1.13236 0.85929 0.95214 0.87428 1.04434 1.21229 1.18306 0.20569 0.39608 0.38319 1.13244 0.85923 0.97577 0.82175 1.16229 1.26684 0.98111 0.25774 0.35474 0.34571 1.13244 0.85923 0.97199 0.83492 1.24511 1.06931 1.10291 0.42265 0.23567 0.34173 1.15924 0.83099 0.82666 0.73156 0.98869 0.97038 1.10136 0.12096 0.13679 0.35981 1.15962 0.83041 0.87279 0.73181 1.05366 0.96596 0.95320 0.18705 -0.02560 0.32810 1.17430 0.81420 0.72890 0.66529 0.97286 0.73560 0.93041 0.17475 0.04100 0.17050 1.17438 0.81401 0.76491 0.29622 0.82766 0.91901 0.81839 -0.09441 -0.03190 0.10407 1.17421 0.81419 0.72355 0.65239 0.88089 0.91143 0.90766 0.09576 0.19596 0.18857 1.17448 0.81403 0.78364 0.28915 0.81309 0.93627 0.79134 0.09155 -0.04109 0.19421 1.17415 0.81412 0.71842 0.74791 0.88931 0.94087 0.89128 0.12323 0.21936 0.16118 1.17427 0.81414 0.74429 0.53252 0.91784 0.90857 0.83197 0.16581 0.08178 0.22856 1.17449 0.81409 0.78781 0.30845 0.90228 0.87347 0.73345 0.13292 0.14007 0.16589 1.17435 0.81406 0.75493 0.54091 0.93988 0.88970 0.80151 0.10452 0.05951 0.21327 1.17440 0.81411 0.75970 0.49577 0.90110 0.94828 0.76796 -0.04283 0.14225 0.19257 1.17455 0.81395 0.80826 0.19811 0.82445 0.83490 0.82100 0.04113 0.07491 0.10523 1.17442 0.81419 0.75374 0.59412 0.79567 0.94362 0.84765 0.08392 0.14235 0.11264 1.17419 0.81440 0.72726 0.67214 0.91426 0.90536 0.91861 0.18752 0.17135 0.19911 0.50968 0.24806 0.50018 0.20372 0.50503 0.24827 0.50562 0.24799 0.50318 0.24215 0.49949 0.22901 0.51578 0.23570 0.50821 0.22309 0.51579 0.24212 0.51131 0.25655 0.51425 0.26055 0.50939 0.26021 0.51019 0.25944 0.50852 0.23385 9.4466 -2.7532 -1.6297 9.9737 -119.5845 -96.6156 -95.5312 10.5914 3.5545 -3.3363 -15.6741 7.2948 8.3793 10.5914 3.5545 -3.3363 222.7951 -62.5524 5.2510 -1.5780 -63.9944 6.5417 -5.1605 -1.4279 4.8254 6.1660 -4971.1478 -1352.0238 -298.5146 377.2358 216.3459 104.1880 -44.8683 68.3320 -16.1014 -1141.2123 -809.8552 -294.4704 -38.5482 10.3254 4.5030 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.225063 0.000000 2.333754 6.521337 0.000000 4.419323 4.125486 3.512247 0.000000 6.773308 2.342900 5.599169 2.455586 0.000000 4.807562 3.595963 3.251480 1.499627 2.857353 0.000000 3.369397 5.519123 3.211795 1.396121 3.720384 2.530854 0.000000 5.931437 2.458392 4.079617 2.493563 2.479962 1.538931 3.765040 0.000000 5.622301 3.547719 4.780192 1.435909 1.341741 2.488836 2.478944 2.768207 0.000000 2.399136 6.429970 2.480118 2.529620 4.980490 2.947972 1.524780 4.372397 3.868140 0.000000 3.784317 6.319572 4.256616 2.415893 4.199133 3.803431 1.392131 4.859085 2.859744 2.526507 0.000000 7.012257 1.264221 5.423491 2.888922 1.400908 2.516838 4.284234 1.540656 2.389367 5.245191 5.097627 0.000000 5.846227 4.751479 5.525966 2.444207 2.409397 3.799832 2.818834 4.170587 1.444702 4.343344 2.440967 3.700505 0.000000 5.086266 5.991285 5.321392 2.805193 3.678625 4.303951 2.444089 5.019083 2.470875 3.845263 1.432213 4.856210 1.385650 0.000000 1.386506 6.942217 1.254113 3.316532 5.670930 3.473638 2.540199 4.613405 4.632505 1.532809 3.416769 5.761039 5.144416 4.668726 0.000000 1.503505 9.082249 2.784439 5.560398 7.772982 5.807517 4.674682 6.707335 6.701647 3.804678 5.056880 7.904115 6.939038 6.232407 2.462120 0.000000 2.495350 9.877111 3.357088 6.530619 8.801804 6.503273 5.701817 7.435751 7.798496 4.542706 6.265770 8.762261 8.192629 7.533357 3.234357 1.529865 0.000000 5.412077 3.660142 4.012921 2.123508 3.184045 1.108883 3.015066 2.181640 2.968357 3.281493 4.256620 2.796344 4.255640 4.765293 4.098318 6.527126 7.091625 0.000000 4.078970 4.502963 2.284909 2.129587 3.871907 1.099425 2.666649 2.171847 3.362534 2.549550 4.030082 3.472347 4.535203 4.799970 2.695263 4.962986 5.523539 1.806866 0.000000 6.514257 2.597757 4.461391 3.447173 3.392221 2.177422 4.642107 1.101411 3.820130 5.001066 5.834091 2.173872 5.244000 6.082706 5.152103 7.207139 7.746510 2.491789 2.541302 0.000000 5.698677 3.070142 3.799645 2.792142 2.870256 2.179362 3.915791 1.107013 3.016542 4.544572 4.900626 2.176670 4.241943 5.028137 4.472842 6.280093 7.096515 3.096409 2.472888 1.789461 0.000000 3.190689 6.161732 2.744415 2.726429 5.035097 2.647300 2.184458 4.152629 4.117190 1.103251 3.369429 5.081611 4.848352 4.569854 2.150838 4.495203 4.948082 2.672094 2.214310 4.587319 4.540536 0.000000 2.395261 7.372803 3.315946 3.383144 5.780888 3.972504 2.140505 5.424620 4.585811 1.099584 2.609536 6.188317 4.795541 4.023317 2.149176 3.894676 4.590161 4.169800 3.632446 6.066753 5.611208 1.783475 0.000000 3.465326 7.392598 4.537329 3.398998 5.290665 4.675029 2.146050 5.828327 3.951743 2.708083 1.092250 6.165319 3.434475 2.205193 3.493263 4.745206 5.941758 5.084172 4.727818 6.759816 5.833884 3.659134 2.365140 0.000000 6.887058 4.821850 6.521340 3.414823 2.585963 4.639652 3.909827 4.744456 2.153884 5.434144 3.452184 3.967823 1.092085 2.180691 6.203509 7.923092 9.214806 5.052470 5.456713 5.793028 4.789770 5.909046 5.872716 4.368923 0.000000 5.693758 6.902951 6.218310 3.899739 4.561911 5.398571 3.431459 6.072752 3.463113 4.716945 2.191981 5.820221 2.155399 1.094743 5.489465 6.778022 8.138132 5.841111 5.872211 7.147654 6.028889 5.508961 4.713826 2.540277 2.529696 0.000000 2.125583 8.556037 2.468653 5.343263 7.360253 5.515119 4.684343 6.190773 6.393066 4.047606 5.144198 7.413891 6.705981 6.168140 2.582041 1.103858 2.191627 6.362983 4.679548 6.680462 5.619962 4.721918 4.394603 5.032394 7.633188 6.764562 0.000000 2.056418 9.821449 3.769975 6.156648 8.332950 6.608652 5.147678 7.517396 7.188259 4.421275 5.243991 8.610376 7.214133 6.355110 3.274301 1.101097 2.198090 7.339169 5.855397 8.106369 7.053570 5.242727 4.312310 4.757569 8.154900 6.733365 1.810634 0.000000 3.447513 10.659333 4.173975 7.447479 9.636132 7.402580 6.665468 8.211696 8.663701 5.588792 7.175982 9.565473 9.033690 8.382270 4.211834 2.165189 1.105611 8.051050 6.408525 8.492440 7.770636 6.015955 5.656119 6.841311 10.021366 8.942012 2.556457 2.533987 0.000000 2.726358 10.458192 4.027842 6.924460 9.297228 6.961775 5.956156 8.048124 8.228657 4.674641 6.440924 9.325413 8.556962 7.784507 3.626903 2.184201 1.103572 7.425488 6.018104 8.371354 7.821110 5.040088 4.482189 5.975860 9.606661 8.337338 3.108809 2.554079 1.788395 0.000000 2.811814 9.323175 2.896582 6.257614 8.475129 5.987721 5.604896 6.869903 7.581768 4.380571 6.392884 8.275900 8.163241 7.659843 3.068654 2.183762 1.102790 6.524641 4.939300 7.048065 6.591296 4.566384 4.616467 6.226314 9.194815 8.383786 2.515219 3.112496 1.787021 1.797226 0.000000 0.8726146 0.2569818 0.2111640 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= 192 192 192 192 192 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 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= 8515 NPrTT= 43764 LenC2= 7628 LenP2D= 25187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.423447791030 -799.418841368038 0.004606422992 -799.071218865131 0.347622502907 -799.582363864024 -0.511144998893 -799.740381219606 -0.158017355582 -799.814762460953 -0.074381241347 -799.820722848654 -0.005960387701 -799.823372803555 -0.002649954900 -799.823773218338 -0.000400414783 -799.823912781931 -0.000139563593 -799.823925766252 -0.000012984321 -799.823928510411 -0.000002744159 -799.823840784993 0.000087725419 -799.823840946481 -0.000000161489 -799.823840985103 -0.000000038622 -799.823841173617 -0.000000188513 -799.823841195047 -0.000000021430 -799.823841196196 -0.000000001150 -799.823841196315 -0.000000000119 -799.823841196309 0.000000000006 -799.823841196320 -0.000000000011 -799.823841196 21 7.967525929914e+02 -4.244817221184e+03 1.459123344644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71658014e+00 -1.08321069e+00 -6.41158575e-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 8 8 7 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 0.002619430 -0.017640589 -0.007120201 -0.070356340 0.043723117 -0.002333228 -0.011941238 0.061365275 0.032621412 0.005109636 -0.006124645 0.004260764 -0.017634290 0.007186086 0.003219179 0.011248553 0.003729615 -0.006608199 -0.006786093 0.009487858 -0.004053432 0.002217814 0.009790962 0.007329423 0.013509566 0.001625185 -0.005380099 0.001285985 -0.002147985 -0.024544474 -0.000253681 -0.014439904 0.003251492 0.061879073 -0.046782930 0.002217760 -0.020089097 0.014051953 0.006861331 0.016632325 -0.012879986 -0.002983907 0.008349202 -0.045479358 -0.030722777 0.003450470 -0.009518916 0.006431342 0.005054251 0.010938768 -0.002560635 -0.000742139 -0.001084337 0.003491013 -0.009356361 -0.007471715 -0.002780136 -0.000878297 -0.004607509 -0.001755888 0.000803679 -0.004280248 -0.001403152 -0.001104763 -0.000270041 0.006874787 -0.005152311 0.006501498 0.010583939 0.004014498 0.001303320 -0.002638338 0.000663914 0.001711397 -0.000749994 -0.001722695 -0.001819518 0.000749419 0.002601473 0.000896589 0.001093852 0.003189680 0.005809752 0.004574040 0.003584246 -0.000305076 0.003814792 0.001525172 -0.004097182 -0.002960441 -0.001721660 0.000828564 0.001220357 0.070356340 0.016495677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.838571039957 -799.838603322929 -0.000032282972 -799.838600751356 0.000002571573 -799.838603772507 -0.000003021151 -799.838603805658 -0.000000033150 -799.838603823390 -0.000000017732 -799.838603824732 -0.000000001342 -799.838603824915 -0.000000000183 -799.838603824936 -0.000000000022 -799.838603824944 -0.000000000008 -799.838603825 10 7.961076615600e+02 -4.221099882575e+03 1.447622415635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -18.833643 -18.789367 -18.718375 -14.083950 -13.973551 -10.060085 -9.994080 -9.991989 -9.979094 -9.977902 -9.957330 -9.954750 -9.937856 -9.929922 -9.924283 -9.912507 -9.908014 -1.035389 -0.958485 -0.936477 -0.916609 -0.828314 -0.776187 -0.753011 -0.718399 -0.712135 -0.677038 -0.615613 -0.613234 -0.594025 -0.580789 -0.523724 -0.510332 -0.497735 -0.478738 -0.462435 -0.454670 -0.447520 -0.439878 -0.431225 -0.415806 -0.407005 -0.397143 -0.393947 -0.380205 -0.373981 -0.371541 -0.361661 -0.360996 -0.356879 -0.344029 -0.334892 -0.320525 -0.318155 -0.310103 -0.284410 -0.279672 -0.276632 -0.254136 -0.206712 -0.189351 -0.175881 -0.095577 -0.074009 -0.058916 0.006015 0.025789 0.055697 0.061004 0.068737 0.079594 0.086302 0.087474 0.100656 0.108295 0.116785 0.120023 0.126029 0.132525 0.138851 0.142587 0.150090 0.155608 0.163860 0.168045 0.174241 0.176987 0.180369 0.186759 0.192784 0.198962 0.212926 0.222561 0.232373 0.239554 0.244451 0.255984 0.262683 0.273735 0.274403 0.277779 0.283753 0.296718 0.303548 0.312104 0.316755 0.322884 0.326972 0.341583 0.347992 0.358383 0.363023 0.369553 0.374653 0.379508 0.383454 0.391323 0.396267 0.416590 0.425466 0.430390 0.447959 0.458634 0.467449 0.478651 0.498497 0.502840 0.518005 0.533004 0.541384 0.554017 0.561116 0.592002 0.596545 0.621052 0.655406 0.680366 0.697728 0.710693 0.718736 0.732143 0.748069 0.761859 0.785508 0.805142 0.820102 0.834706 0.848941 0.853214 0.869531 0.894077 0.916245 0.918673 0.926991 0.950074 0.959476 0.970852 0.987127 1.008273 1.027979 1.040864 1.050024 1.064592 1.081520 1.092273 1.105503 1.133436 1.141478 1.158355 1.169895 1.194405 1.236181 1.303825 1.331851 1.377250 1.404654 1.437510 1.511349 1.652365 1.687025 1.689198 22.284285 22.406195 22.462689 22.468005 22.476772 22.536642 22.556490 22.593720 22.609621 22.632303 22.640998 22.725291 31.480470 31.580187 41.477181 41.511551 41.566859 29.115744 29.116949 29.117490 22.045740 22.044612 15.957358 15.956726 15.956580 15.957437 15.959615 15.957329 15.954347 15.955605 15.954328 15.953973 15.956842 15.955220 2.489806 2.810968 1.952462 2.428928 2.004259 1.580684 1.580339 1.597834 1.600155 1.683923 1.570933 1.573460 1.738493 1.577813 1.697878 1.583970 1.253989 1.265913 1.472641 1.191046 1.706006 1.508918 1.326647 1.506692 1.433283 1.339347 1.360592 1.410659 1.420878 1.323959 1.365758 1.439849 1.479039 1.415378 1.520011 1.909328 1.819567 1.444483 2.224049 1.607453 1.499605 2.298895 2.077429 1.774383 2.270240 1.770136 2.187344 1.796457 1.948017 2.092277 1.708785 1.708616 1.551851 1.183950 1.169533 1.323971 1.495045 1.539644 1.372399 1.550874 1.318581 1.330805 1.158880 1.181014 1.437282 1.206444 1.282251 1.306481 1.366242 1.455257 1.567644 1.648951 1.847385 1.147396 1.240364 1.641954 1.704995 1.649498 1.448495 1.681990 1.661930 1.434483 1.530109 1.517323 1.652879 1.706102 1.689276 1.994438 1.825415 2.219987 1.588906 1.760976 1.690452 1.892713 1.908310 1.658073 2.004582 2.058696 2.022623 2.176217 1.969441 2.166992 2.261028 1.854494 2.085632 2.163681 2.457343 2.084348 2.334054 2.175213 2.938263 2.185898 2.183464 2.981420 2.205725 2.198071 2.603089 2.396584 2.182445 2.288056 2.391145 2.358463 2.441596 2.218607 2.174270 2.676197 2.647632 2.692269 2.621063 2.816506 2.752788 2.818259 2.787857 2.839863 2.765305 2.917642 2.959324 2.921486 2.918407 2.879114 2.629412 2.738214 2.875098 2.860807 2.670425 2.606284 2.707171 2.698379 2.706440 2.756868 2.738312 2.670264 2.995721 2.813232 2.680921 2.781106 3.038376 2.910942 2.994544 3.894273 4.130636 5.062049 5.148438 5.221004 57.406829 57.402960 57.407278 57.406709 57.406292 57.399801 57.403511 57.380793 57.394952 57.386338 57.387859 57.387685 80.071901 80.069447 105.848926 105.842644 105.845346 7.961076615600D+02 PT2369.600S Mon Apr 9 16:26:54 2018 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 O O N 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 -0.242727 -0.157627 -0.215956 -0.226431 -0.056989 -0.407812 0.407653 -0.544605 0.153313 -0.679839 -0.399763 -0.032916 -0.292652 -0.153314 0.303506 -0.262318 -0.684193 0.242257 0.296101 0.246700 0.246385 0.254668 0.271502 0.248519 0.268701 0.242089 0.232141 0.225207 0.230401 0.230371 0.257632 0.00000 -10.06009 -9.99408 -9.99199 -9.97909 -9.97790 -9.95733 -9.95475 -9.93786 -9.92992 -9.92428 -9.91251 -9.90801 -1.03539 -0.95849 -0.93648 -0.91661 -0.82831 -0.77619 -0.75301 -0.71840 -0.71214 -0.67704 -0.61561 -0.61323 -0.59402 -0.58079 -0.52372 -0.51033 -0.49774 -0.47874 -0.46244 -0.45467 -0.44752 -0.43988 -0.43123 -0.41581 -0.40700 -0.39714 -0.39395 -0.38021 -0.37398 -0.37154 -0.36166 -0.36100 -0.35688 -0.34403 -0.33489 -0.32052 -0.31816 -0.31010 -0.28441 -0.27967 -0.27663 -0.25414 -0.20671 -0.18935 -0.17588 -0.09558 -0.07401 -0.05892 0.00602 0.02579 0.05570 0.06100 0.06874 0.07959 0.08630 0.08747 0.10066 0.10830 0.11678 0.12002 0.12603 0.13253 0.13885 0.14259 0.15009 0.15561 0.16386 0.16804 0.17424 0.17699 0.18037 0.18676 0.19278 0.19896 0.21293 0.22256 0.23237 0.23955 0.24445 0.25598 0.26268 0.27374 0.27440 0.27778 0.28375 0.29672 0.30355 0.31210 0.31675 0.32288 0.32697 0.34158 0.34799 0.35838 0.36302 0.36955 0.37465 0.37951 0.38345 0.39132 0.39627 0.41659 0.42547 0.43039 0.44796 0.45863 0.46745 0.47865 0.49850 0.50284 0.51800 0.53300 0.54138 0.55402 0.56112 0.59200 0.59654 0.62105 0.65541 0.68037 0.69773 0.71069 0.71874 0.73214 0.74807 0.76186 0.78551 0.80514 0.82010 0.83471 0.84894 0.85321 0.86953 0.89408 0.91624 0.91867 0.92699 0.95007 0.95948 0.97085 0.98713 1.00827 1.02798 1.04086 1.05002 1.06459 1.08152 1.09227 1.10550 1.13344 1.14148 1.15836 1.16989 1.19440 1.23618 1.30382 1.33185 1.37725 1.40465 1.43751 1.51135 1.65236 1.68702 1.68920 22.28429 22.40619 22.46269 22.46801 22.47677 22.53664 22.55649 22.59372 22.60962 22.63230 22.64100 22.72529 31.48047 31.58019 41.47718 41.51155 41.56686 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 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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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 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 0.85925 0.95535 0.89095 1.03834 1.19850 1.17189 0.22305 0.39915 0.38557 1.13255 0.85916 0.97786 0.85113 1.13921 1.24702 0.97979 0.28827 0.37321 0.36447 1.13253 0.85915 0.97577 0.85668 1.24033 1.04338 1.09336 0.43537 0.25673 0.35082 1.15924 0.83097 0.82867 0.72668 0.99237 0.97923 1.09052 0.11058 0.13840 0.35265 1.15967 0.83036 0.87701 0.74075 1.03386 0.96970 0.95175 0.17391 -0.01820 0.32921 1.17430 0.81418 0.73204 0.66602 0.97819 0.73470 0.92835 0.18801 0.04567 0.16116 1.17441 0.81404 0.76446 0.31489 0.82270 0.91338 0.81344 -0.08166 -0.03781 0.10724 1.17422 0.81419 0.72458 0.65145 0.87775 0.91801 0.89733 0.09575 0.20757 0.17249 1.17448 0.81405 0.78325 0.28982 0.80970 0.93439 0.79312 0.07574 -0.04418 0.19681 1.17417 0.81412 0.72050 0.74516 0.87976 0.94517 0.88982 0.12226 0.22772 0.15843 1.17430 0.81416 0.74543 0.53903 0.91566 0.90015 0.82803 0.16201 0.07278 0.22318 1.17455 0.81412 0.78657 0.32674 0.88610 0.86399 0.72641 0.13042 0.13776 0.17955 1.17437 0.81407 0.75550 0.55350 0.93265 0.88906 0.79729 0.10384 0.06188 0.21343 1.17443 0.81413 0.75990 0.50875 0.89124 0.94343 0.76601 -0.03210 0.14467 0.19129 1.17467 0.81397 0.80862 0.23357 0.80702 0.81359 0.80670 0.04744 0.07471 0.11061 1.17446 0.81419 0.75243 0.60934 0.80275 0.94247 0.82522 0.07635 0.15164 0.11533 1.17422 0.81441 0.72761 0.67641 0.89751 0.90732 0.91590 0.16847 0.18221 0.19694 0.51087 0.23722 0.50992 0.19713 0.50740 0.24359 0.50654 0.24698 0.50720 0.22853 0.50722 0.22315 0.51332 0.24085 0.50873 0.22022 0.51392 0.24351 0.51005 0.24989 0.51543 0.25443 0.50622 0.26821 0.50818 0.26193 0.50817 0.24286 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 O O N 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 -0.254483 -0.212651 -0.244134 -0.209313 -0.048025 -0.422606 0.394904 -0.533339 0.172813 -0.677132 -0.374749 -0.026205 -0.295591 -0.161759 0.309120 -0.264179 -0.661000 0.251906 0.292951 0.249012 0.246478 0.264273 0.269637 0.245829 0.271054 0.242566 0.240057 0.230141 0.225570 0.229893 0.248964 0.00000 3.95086283e+00 -1.31747156e+00 -6.96186135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0421 -3.3487 -1.7695 10.7326 -121.3952 -97.9266 -95.4668 12.2645 4.7716 -4.1782 -16.4657 7.0030 9.4627 12.2645 4.7716 -4.1782 252.9338 -69.3199 6.7522 3.4287 -71.6624 8.6418 -3.3855 -2.6809 3.7146 9.0788 -5161.9193 -1345.4777 -316.7433 420.0328 256.6713 119.5316 -56.4433 75.6633 -21.9764 -1188.9286 -837.1413 -294.4114 -48.0212 16.1571 7.4998 0 -799.8386038 4.188E-9 3.666E-5 -12.2418312,5.206523,7.0353083,9.1183342,3.5475894,-3.1064144 C01 [X(C12H14N2O3)] 3.9508628 -1.3174716 -0.6961861 @ 0.000013918 -0.000015761 -0.000010679 0.000051386 -0.000034841 0.000000929 -0.000007397 0.000066313 0.000039496 0.000131482 0.000022862 -0.000023014 0.000062095 -0.000026917 -0.000004696 -0.000063827 -0.000081605 -0.000009205 -0.000036009 0.000045896 0.000002369 -0.000004941 -0.000004109 0.000032225 -0.000130026 0.000022782 -0.000036952 -0.000058298 0.000020448 0.000032890 -0.000050491 -0.000016374 0.000001679 -0.000004679 0.000061224 0.000009399 0.000081689 -0.000035616 0.000005202 -0.000011024 0.000042241 -0.000021416 -0.000054234 -0.000066606 -0.000065787 0.000014804 0.000044437 0.000029084 0.000019969 0.000007738 -0.000031041 -0.000015081 -0.000019402 -0.000010367 0.000089053 0.000022876 -0.000008171 0.000002593 0.000007596 -0.000008110 -0.000032107 -0.000013323 0.000004655 -0.000022970 0.000041114 0.000010387 0.000035100 -0.000046661 0.000008297 -0.000006755 0.000011275 0.000008705 -0.000004140 -0.000013350 0.000000772 -0.000007496 0.000007347 -0.000005256 0.000013980 -0.000010826 0.000004569 0.000009520 -0.000013907 0.000001831 -0.000017132 -0.000004662 0.000004173 -0.000001367 0.000006686 0.000022431 0.000002386 -0.000026875 0.000015604 220.13999999999993 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291488 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4736.inp" -scrdir="/scratch/" chk=000291488-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 000291488 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 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000174 0.000049 0.030727 0.008671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.548733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.5311938596 198 464 198 62 62 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.225063 0.000000 2.333754 6.521337 0.000000 4.419323 4.125486 3.512247 0.000000 6.773307 2.342901 5.599168 2.455585 0.000000 4.807561 3.595964 3.251480 1.499627 2.857352 0.000000 3.369397 5.519124 3.211796 1.396121 3.720384 2.530855 0.000000 5.931436 2.458393 4.079617 2.493562 2.479961 1.538930 3.765040 0.000000 5.622300 3.547719 4.780192 1.435909 1.341741 2.488836 2.478944 2.768207 0.000000 2.399136 6.429970 2.480118 2.529620 4.980489 2.947971 1.524780 4.372396 3.868140 0.000000 3.784316 6.319572 4.256616 2.415893 4.199133 3.803431 1.392130 4.859085 2.859744 2.526506 0.000000 7.012257 1.264222 5.423491 2.888922 1.400908 2.516838 4.284234 1.540655 2.389367 5.245191 5.097627 0.000000 5.846227 4.751480 5.525966 2.444208 2.409397 3.799832 2.818834 4.170587 1.444702 4.343344 2.440967 3.700506 0.000000 5.086265 5.991286 5.321392 2.805193 3.678625 4.303951 2.444089 5.019083 2.470875 3.845263 1.432213 4.856210 1.385650 0.000000 1.386506 6.942217 1.254114 3.316532 5.670930 3.473637 2.540199 4.613405 4.632505 1.532808 3.416769 5.761038 5.144416 4.668725 0.000000 1.503505 9.082249 2.784439 5.560398 7.772982 5.807516 4.674682 6.707335 6.701647 3.804678 5.056880 7.904115 6.939037 6.232407 2.462120 0.000000 2.495351 9.877112 3.357089 6.530619 8.801803 6.503272 5.701817 7.435751 7.798495 4.542705 6.265769 8.762261 8.192629 7.533357 3.234357 1.529865 0.000000 5.412077 3.660142 4.012921 2.123509 3.184045 1.108883 3.015067 2.181639 2.968357 3.281493 4.256620 2.796343 4.255641 4.765294 4.098317 6.527126 7.091625 0.000000 4.078970 4.502964 2.284909 2.129588 3.871907 1.099425 2.666650 2.171847 3.362535 2.549549 4.030082 3.472347 4.535203 4.799971 2.695262 4.962986 5.523538 1.806866 0.000000 6.514258 2.597758 4.461391 3.447173 3.392221 2.177423 4.642108 1.101412 3.820130 5.001066 5.834091 2.173872 5.244001 6.082706 5.152103 7.207139 7.746509 2.491790 2.541302 0.000000 5.698677 3.070142 3.799645 2.792142 2.870255 2.179362 3.915792 1.107013 3.016542 4.544571 4.900626 2.176669 4.241943 5.028137 4.472842 6.280093 7.096516 3.096409 2.472888 1.789461 0.000000 3.190689 6.161733 2.744415 2.726429 5.035097 2.647300 2.184458 4.152629 4.117190 1.103251 3.369428 5.081611 4.848352 4.569853 2.150838 4.495203 4.948081 2.672094 2.214310 4.587320 4.540537 0.000000 2.395261 7.372803 3.315947 3.383144 5.780887 3.972504 2.140505 5.424620 4.585811 1.099584 2.609536 6.188317 4.795541 4.023318 2.149176 3.894677 4.590161 4.169800 3.632446 6.066754 5.611209 1.783475 0.000000 3.465325 7.392599 4.537329 3.398998 5.290664 4.675029 2.146049 5.828326 3.951743 2.708083 1.092250 6.165319 3.434474 2.205193 3.493263 4.745206 5.941758 5.084173 4.727818 6.759817 5.833885 3.659134 2.365140 0.000000 6.887058 4.821850 6.521340 3.414822 2.585962 4.639652 3.909827 4.744456 2.153884 5.434144 3.452184 3.967823 1.092085 2.180691 6.203509 7.923092 9.214806 5.052470 5.456714 5.793029 4.789770 5.909045 5.872717 4.368923 0.000000 5.693758 6.902951 6.218310 3.899739 4.561911 5.398571 3.431459 6.072752 3.463112 4.716945 2.191981 5.820221 2.155398 1.094742 5.489465 6.778022 8.138132 5.841111 5.872211 7.147654 6.028889 5.508961 4.713826 2.540277 2.529696 0.000000 2.125583 8.556038 2.468654 5.343263 7.360252 5.515119 4.684343 6.190773 6.393066 4.047606 5.144198 7.413891 6.705981 6.168139 2.582042 1.103858 2.191627 6.362983 4.679548 6.680462 5.619962 4.721918 4.394603 5.032394 7.633188 6.764562 0.000000 2.056419 9.821450 3.769976 6.156648 8.332949 6.608652 5.147678 7.517396 7.188259 4.421274 5.243990 8.610375 7.214132 6.355109 3.274301 1.101098 2.198091 7.339169 5.855397 8.106369 7.053570 5.242727 4.312310 4.757569 8.154899 6.733365 1.810634 0.000000 3.447513 10.659333 4.173976 7.447479 9.636131 7.402580 6.665468 8.211696 8.663700 5.588792 7.175981 9.565473 9.033690 8.382269 4.211834 2.165189 1.105611 8.051050 6.408525 8.492440 7.770636 6.015955 5.656119 6.841311 10.021366 8.942012 2.556457 2.533988 0.000000 2.726358 10.458192 4.027842 6.924460 9.297228 6.961775 5.956156 8.048124 8.228657 4.674641 6.440924 9.325413 8.556962 7.784506 3.626903 2.184202 1.103572 7.425488 6.018104 8.371354 7.821110 5.040088 4.482189 5.975860 9.606661 8.337338 3.108809 2.554080 1.788395 0.000000 2.811815 9.323176 2.896582 6.257615 8.475128 5.987721 5.604897 6.869903 7.581768 4.380571 6.392884 8.275900 8.163241 7.659843 3.068655 2.183762 1.102790 6.524641 4.939300 7.048065 6.591296 4.566385 4.616468 6.226315 9.194815 8.383786 2.515219 3.112497 1.787020 1.797226 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,14,11,13,8,6,10,7,9,12,15,5,4,2,3,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:31OO1O1NN2CC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s4s5;s7;s7;s2s5s8;s9;s11s13;s1s3s10;s1;s16;s6;s6;s8;s8;s10;s10;s11;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8726146 0.2569818 0.2111640 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= 8515 NPrTT= 43764 LenC2= 7628 LenP2D= 25187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.429990270411 -799.413841523591 0.016148746819 -799.115843642574 0.297997881017 -797.603089765710 1.512753876865 -797.603084752486 0.000005013224 -796.523091040139 1.079993712347 -798.215303288512 -1.692212248372 -796.543716449686 1.671586838826 -799.762528840799 -3.218812391113 -799.792758348029 -0.030229507230 -799.828696177707 -0.035937829678 -799.836517240725 -0.007821063017 -799.838300196001 -0.001782955277 -799.838537716140 -0.000237520138 -799.838585787762 -0.000048071622 -799.838597639209 -0.000011851448 -799.838599191882 -0.000001552673 -799.838600908081 -0.000001716199 -799.838601126373 -0.000000218292 -799.838601151340 -0.000000024967 -799.838601159778 -0.000000008438 -799.838601160198 -0.000000000419 -799.838601160260 -0.000000000062 -799.838601160292 -0.000000000032 -799.838601160 24 7.961076740533e+02 -4.221099929556e+03 1.447622460483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 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= 8.78D-15 1.04D-09 XBig12= 5.70D+02 1.60D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 2.56D+02 2.69D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 1.28D+00 8.64D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.80D-04 1.97D-03. 69 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 8.33D-08 4.06D-05. 9 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.03D-11 2.55D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.35D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.562 27.472 173.596 10.486 -5.649 95.892 411.152 112.813 368.673 38.930 -9.790 165.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.200S Mon Apr 9 16:35:00 2018 -18.83364 -18.78936 -18.71837 -14.08395 -13.97355 -10.06009 -9.99408 -9.99199 -9.97909 -9.97790 -9.95733 -9.95475 -9.93786 -9.92992 -9.92428 -9.91250 -9.90801 -1.03539 -0.95849 -0.93648 -0.91661 -0.82831 -0.77619 -0.75301 -0.71840 -0.71213 -0.67704 -0.61561 -0.61323 -0.59402 -0.58079 -0.52372 -0.51033 -0.49774 -0.47874 -0.46243 -0.45467 -0.44752 -0.43988 -0.43122 -0.41580 -0.40700 -0.39714 -0.39395 -0.38020 -0.37398 -0.37154 -0.36166 -0.36099 -0.35688 -0.34403 -0.33489 -0.32052 -0.31816 -0.31010 -0.28441 -0.27967 -0.27663 -0.25413 -0.20671 -0.18935 -0.17588 -0.09558 -0.07401 -0.05892 0.00602 0.02579 0.05569 0.06100 0.06873 0.07960 0.08631 0.08748 0.10065 0.10829 0.11678 0.12002 0.12603 0.13253 0.13886 0.14259 0.15010 0.15561 0.16386 0.16803 0.17423 0.17699 0.18037 0.18676 0.19278 0.19897 0.21295 0.22255 0.23238 0.23955 0.24445 0.25599 0.26268 0.27374 0.27438 0.27778 0.28376 0.29673 0.30356 0.31210 0.31674 0.32289 0.32696 0.34158 0.34798 0.35837 0.36301 0.36955 0.37465 0.37950 0.38345 0.39130 0.39626 0.41658 0.42547 0.43039 0.44797 0.45862 0.46745 0.47864 0.49849 0.50285 0.51801 0.53301 0.54137 0.55401 0.56112 0.59199 0.59652 0.62105 0.65540 0.68039 0.69773 0.71072 0.71874 0.73216 0.74807 0.76187 0.78551 0.80514 0.82009 0.83471 0.84894 0.85322 0.86953 0.89408 0.91625 0.91868 0.92699 0.95007 0.95947 0.97085 0.98713 1.00827 1.02798 1.04086 1.05001 1.06459 1.08152 1.09227 1.10550 1.13343 1.14148 1.15836 1.16990 1.19440 1.23618 1.30383 1.33185 1.37725 1.40466 1.43751 1.51132 1.65236 1.68701 1.68919 22.28428 22.40619 22.46269 22.46801 22.47677 22.53664 22.55649 22.59372 22.60962 22.63230 22.64100 22.72529 31.48047 31.58019 41.47718 41.51155 41.56686 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 O O N 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 -0.254542 -0.212640 -0.244110 -0.209208 -0.048039 -0.422640 0.394729 -0.533306 0.172896 -0.677067 -0.374810 -0.026249 -0.295629 -0.161738 0.309159 -0.264173 -0.660933 0.251888 0.292992 0.249014 0.246466 0.264277 0.269632 0.245837 0.271072 0.242566 0.240050 0.230136 0.225555 0.229878 0.248936 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 O O O N N C C C C C C C C C C C C -0.254542 -0.212640 -0.244110 -0.209208 -0.048039 0.122240 0.394729 -0.037826 0.172896 -0.143158 -0.128973 -0.026249 -0.024557 0.080828 0.309159 0.206012 0.043437 0.00000 4.01541382e+00 1.19646429e+00 5.24795100e-01 2.11561956e+02 2.74723162e+01 1.73596314e+02 1.04859251e+01 -5.64930458e+00 9.58919658e+01 -10.3568 -2.3505 -0.0007 -0.0007 -0.0003 7.5306 12.0760 31.3605 50.6602 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 6.2790 31.2730 50.6317 67.9554 96.6556 111.2526 130.7836 173.7141 198.4341 208.4325 239.9960 286.5899 299.9416 347.5620 396.5507 424.8118 428.6504 440.9995 461.5598 512.7371 517.7132 564.2780 599.2828 606.3675 652.8354 693.4680 710.4904 726.8757 767.9950 773.7239 800.9407 812.5928 839.1204 876.0525 896.5805 899.8044 933.2286 986.9607 989.5803 1011.6291 1015.2547 1047.0110 1063.3634 1095.0785 1115.1237 1127.4598 1154.4736 1156.6510 1178.0183 1207.4323 1218.2572 1231.3149 1247.9045 1272.5582 1278.4589 1303.7319 1317.7184 1356.9919 1369.2603 1391.6379 1392.1429 1421.2000 1445.4155 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