Gaussian 09 GINC-KIMIK2063 CBGUSER 000179139 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15791.inp" -scrdir="/scratch/" chk=000179139.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 000179139 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 12 9 26 9 4 5 6 8 5 7 13 9 14 11 15 16 10 17 18 19 20 21 11 12 22 23 24 25 1.3811 0.9933 1.2124 1.5207 1.5504 1.5216 1.5065 1.5355 1.512 1.1002 1.4724 1.1038 1.4982 1.1115 1.1133 1.5069 1.1129 1.1115 1.0972 1.1037 1.097 1.3406 1.4971 1.0891 1.0982 1.0993 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 5 6 3 3 5 5 7 3 3 4 4 9 3 3 3 11 11 15 4 4 4 10 10 17 3 3 3 19 19 20 1 1 2 7 7 11 6 6 10 10 10 10 23 23 24 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 26 6 8 6 8 8 7 13 7 13 13 9 14 9 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 2 5 5 11 12 12 10 22 22 23 24 25 24 25 25 112.3835 118.7579 119.0751 116.3665 119.1297 113.5085 120.3572 117.9051 118.9579 116.5992 112.8155 120.9953 116.8634 119.1497 117.9678 112.8938 114.621 108.9357 109.2189 109.6909 108.3199 105.6744 114.1543 109.0078 109.0278 108.4783 110.0966 105.7307 111.1833 112.4126 111.7309 106.786 107.8154 106.6183 118.728 109.9488 131.3222 123.2411 114.7904 121.9674 124.6201 114.0491 121.3261 111.6218 110.9992 112.6759 107.3664 106.9433 106.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 14 14 3 3 15 15 16 16 4 4 17 17 18 18 7 7 12 12 7 7 7 11 11 11 1 1 3 3 3 3 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 2 5 7 13 7 13 9 14 9 14 11 15 16 11 15 16 11 15 16 19 20 21 19 20 21 19 20 21 9 14 9 14 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 10 22 10 22 10 22 11 12 11 12 11 12 6 22 6 22 23 24 25 23 24 25 -0.1846 -179.8574 -2.9107 -147.8636 142.7545 -2.1984 142.9045 -1.4875 1.1016 -143.2904 -13.7595 -137.0628 107.9709 54.8483 -68.4551 176.5787 -161.2412 75.4555 -39.5107 -81.3348 38.3262 158.1552 -151.1355 -31.4745 88.3546 66.0349 -174.3041 -54.475 -138.6263 4.5505 1.9721 145.1488 17.9124 -103.5456 141.4854 -53.4989 -174.957 70.0741 164.5074 43.0493 -71.9196 -139.9836 40.3984 150.6234 -28.9946 5.6961 -173.9219 16.1544 -164.6244 139.0518 -41.727 -106.0654 73.1558 -17.041 163.3392 104.709 -74.9108 -140.0356 40.3447 -0.2552 -179.4227 179.3379 0.1705 51.0932 -68.6464 171.448 -128.532 111.7284 -8.1772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4820 LenP2D= 16905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.35D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00680 0.00710 0.00985 0.01087 0.01255 0.01591 0.01725 0.01922 0.01942 0.02033 0.02118 0.03004 0.03750 0.04020 0.04449 0.05360 0.05650 0.05809 0.05866 0.06137 0.07084 0.07270 0.08932 0.09317 0.09752 0.09844 0.10637 0.10778 0.12469 0.15028 0.15980 0.15993 0.15999 0.16000 0.16003 0.16028 0.16474 0.16783 0.18227 0.18523 0.21695 0.22681 0.24244 0.24415 0.24960 0.26740 0.28839 0.29258 0.30336 0.31103 0.31788 0.32254 0.32291 0.32314 0.32433 0.32460 0.33097 0.33276 0.33531 0.33734 0.33793 0.33854 0.33988 0.33991 0.34123 0.34901 0.36830 0.48679 0.49902 0.54392 0.89703 RFO step: Lambda=-1.05768225D-07. 1 2 0.00088063 0.00000084 0.00000095 0.00000051 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 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 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 2.66345 1.88204 2.37807 2.87159 2.97766 2.90362 2.87969 2.93213 2.88257 2.07376 2.78622 2.06582 2.86753 2.09687 2.10172 2.87880 2.10052 2.09767 2.09128 2.08355 2.09134 2.57212 2.86429 2.07735 2.09475 2.09461 2.08595 1.89028 2.05268 2.09361 1.99319 2.09249 1.99681 2.11742 2.01278 2.07717 1.97441 2.01552 2.11854 2.00947 2.07244 2.04710 2.00172 2.00926 1.90925 1.87925 1.91665 1.90156 1.83991 1.99534 1.89353 1.91685 1.89804 1.91119 1.84249 1.91616 1.95191 1.93551 1.88951 1.88064 1.88805 2.10984 1.94234 2.23099 2.12270 2.02462 2.13575 2.17902 2.02836 2.07547 1.93920 1.93956 1.95211 1.85850 1.88436 1.88641 0.00366 -3.13149 -0.08762 -2.66508 2.47984 -0.09762 2.51954 -0.02440 0.05260 -2.49133 -0.24089 -2.40849 1.88365 0.93904 -1.22856 3.06358 -2.83944 1.27615 -0.71490 -1.44239 0.65537 2.76452 -2.67519 -0.57742 1.53173 1.14237 -3.04305 -0.93390 -2.38885 0.14165 0.06357 2.59408 0.36695 -1.75436 2.52306 -0.90271 -3.02402 1.25340 2.94359 0.82228 -1.18349 -2.38159 0.76700 2.71054 -0.42405 0.16479 -2.96980 0.30657 -2.86326 2.47028 -0.69955 -1.80586 1.30749 -0.32360 2.83406 1.79523 -1.33030 -2.48275 0.67491 -0.01253 -3.12518 3.11196 -0.00069 0.97724 -1.08881 3.08438 -2.14815 2.06899 -0.04101 0.00011 0.00002 0.00011 0.00000 -0.00008 0.00001 0.00003 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00008 0.00000 0.00013 0.00005 0.00000 -0.00006 0.00005 -0.00001 0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00006 -0.00008 0.00007 -0.00009 0.00008 0.00003 -0.00003 -0.00004 0.00009 -0.00007 0.00001 -0.00011 -0.00003 -0.00002 0.00008 0.00006 0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00008 0.00003 -0.00012 -0.00010 0.00009 0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00007 0.00003 0.00001 -0.00024 -0.00014 -0.00019 -0.00009 0.00006 0.00017 0.00002 0.00014 -0.00025 -0.00027 -0.00027 -0.00037 -0.00038 -0.00038 -0.00032 -0.00033 -0.00033 -0.00013 -0.00014 -0.00010 -0.00013 -0.00014 -0.00010 -0.00012 -0.00013 -0.00009 -0.00017 0.00005 -0.00013 0.00009 0.00060 0.00062 0.00061 0.00049 0.00051 0.00049 0.00048 0.00050 0.00049 0.00062 0.00060 0.00069 0.00067 0.00047 0.00045 0.00042 0.00044 0.00045 0.00047 0.00047 0.00049 -0.00045 -0.00035 -0.00052 -0.00042 -0.00046 -0.00036 -0.00005 -0.00007 -0.00015 -0.00018 0.00138 0.00142 0.00134 0.00148 0.00152 0.00144 0.00017 0.00003 0.00000 0.00012 -0.00045 -0.00002 0.00005 -0.00018 0.00013 -0.00002 0.00010 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00010 0.00001 0.00020 -0.00034 0.00001 -0.00013 0.00033 -0.00012 0.00029 -0.00016 -0.00024 0.00028 0.00018 0.00017 -0.00030 -0.00005 0.00009 -0.00011 0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00009 0.00005 0.00000 0.00003 -0.00014 -0.00007 0.00004 0.00013 0.00000 0.00005 0.00002 -0.00007 0.00004 0.00002 0.00004 -0.00006 -0.00001 0.00007 -0.00005 -0.00003 -0.00001 -0.00006 0.00000 0.00003 0.00007 0.00012 0.00002 0.00037 0.00034 0.00060 0.00056 -0.00045 0.00008 -0.00027 0.00026 -0.00039 -0.00045 -0.00049 -0.00029 -0.00035 -0.00039 -0.00060 -0.00066 -0.00070 -0.00014 -0.00011 -0.00007 -0.00001 0.00002 0.00006 0.00010 0.00013 0.00017 -0.00050 -0.00051 -0.00053 -0.00054 -0.00015 -0.00022 -0.00019 0.00017 0.00010 0.00012 0.00003 -0.00004 -0.00001 0.00016 0.00005 -0.00004 -0.00015 -0.00018 -0.00029 0.00022 0.00025 0.00032 0.00035 0.00039 0.00042 -0.00007 -0.00003 -0.00004 0.00000 0.00002 0.00007 0.00000 -0.00003 -0.00004 -0.00007 0.00072 0.00075 0.00070 0.00076 0.00079 0.00074 0.00019 0.00003 0.00009 0.00011 -0.00032 0.00003 0.00005 -0.00024 0.00018 -0.00003 0.00015 -0.00001 0.00004 0.00000 -0.00002 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00009 0.00003 0.00003 0.00005 0.00000 0.00000 -0.00017 0.00001 0.00009 0.00010 -0.00026 0.00004 -0.00016 0.00029 -0.00003 0.00022 -0.00014 -0.00035 0.00025 0.00016 0.00024 -0.00023 -0.00004 0.00011 -0.00016 0.00002 0.00003 0.00005 0.00000 -0.00008 -0.00007 0.00009 0.00001 0.00006 -0.00015 -0.00009 0.00002 0.00014 -0.00001 0.00010 0.00010 -0.00003 -0.00007 -0.00008 0.00013 -0.00005 -0.00005 0.00014 -0.00009 -0.00006 0.00002 -0.00010 -0.00003 0.00004 0.00014 0.00015 0.00003 0.00013 0.00020 0.00040 0.00047 -0.00039 0.00025 -0.00024 0.00040 -0.00064 -0.00072 -0.00075 -0.00066 -0.00073 -0.00077 -0.00092 -0.00100 -0.00103 -0.00028 -0.00026 -0.00017 -0.00014 -0.00012 -0.00004 -0.00002 0.00000 0.00008 -0.00067 -0.00046 -0.00066 -0.00046 0.00045 0.00040 0.00042 0.00066 0.00060 0.00062 0.00051 0.00046 0.00048 0.00078 0.00065 0.00065 0.00052 0.00029 0.00016 0.00064 0.00069 0.00077 0.00082 0.00086 0.00090 -0.00052 -0.00038 -0.00056 -0.00042 -0.00044 -0.00030 -0.00004 -0.00010 -0.00019 -0.00025 0.00210 0.00217 0.00204 0.00225 0.00231 0.00218 2.66364 1.88208 2.37816 2.87170 2.97734 2.90365 2.87974 2.93188 2.88275 2.07373 2.78637 2.06581 2.86757 2.09687 2.10170 2.87887 2.10052 2.09765 2.09130 2.08356 2.09138 2.57221 2.86433 2.07738 2.09480 2.09461 2.08595 1.89012 2.05270 2.09370 1.99330 2.09222 1.99685 2.11726 2.01306 2.07714 1.97463 2.01538 2.11819 2.00972 2.07260 2.04734 2.00149 2.00922 1.90937 1.87909 1.91667 1.90159 1.83996 1.99535 1.89345 1.91678 1.89812 1.91120 1.84255 1.91601 1.95182 1.93553 1.88965 1.88062 1.88815 2.10994 1.94230 2.23092 2.12262 2.02475 2.13569 2.17897 2.02851 2.07537 1.93914 1.93958 1.95201 1.85846 1.88440 1.88655 0.00380 -3.13146 -0.08749 -2.66488 2.48024 -0.09715 2.51915 -0.02415 0.05236 -2.49093 -0.24153 -2.40921 1.88290 0.93838 -1.22929 3.06281 -2.84036 1.27515 -0.71593 -1.44267 0.65511 2.76435 -2.67533 -0.57755 1.53169 1.14235 -3.04305 -0.93382 -2.38952 0.14119 0.06291 2.59362 0.36740 -1.75396 2.52347 -0.90206 -3.02342 1.25401 2.94410 0.82274 -1.18301 -2.38081 0.76765 2.71119 -0.42352 0.16508 -2.96964 0.30721 -2.86257 2.47105 -0.69874 -1.80501 1.30840 -0.32412 2.83368 1.79467 -1.33071 -2.48319 0.67461 -0.01257 -3.12528 3.11177 -0.00094 0.97934 -1.08664 3.08642 -2.14591 2.07130 -0.03883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.004441 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779893e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 12 9 26 9 4 5 6 8 5 7 13 9 14 11 15 16 10 17 18 19 20 21 11 12 22 23 24 25 1.4094 0.9959 1.2584 1.5196 1.5757 1.5365 1.5239 1.5516 1.5254 1.0974 1.4744 1.0932 1.5174 1.1096 1.1122 1.5234 1.1115 1.11 1.1067 1.1026 1.1067 1.3611 1.5157 1.0993 1.1085 1.1084 1.1038 -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|-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 9 4 4 5 5 6 3 3 5 5 7 3 3 4 4 9 3 3 3 11 11 15 4 4 4 10 10 17 3 3 3 19 19 20 1 1 2 7 7 11 6 6 10 10 10 10 23 23 24 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 26 6 8 6 8 8 7 13 7 13 13 9 14 9 14 14 11 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 2 5 5 11 12 12 10 22 22 23 24 25 24 25 25 108.3052 117.6099 119.9553 114.2015 119.8906 114.4085 121.3192 115.3236 119.013 113.1255 115.4808 121.3836 115.1341 118.7421 117.2902 114.69 115.1223 109.3922 107.6733 109.8162 108.9516 105.4191 114.3248 108.4914 109.8274 108.7495 109.503 105.5669 109.7879 111.8362 110.8968 108.2609 107.7526 108.1775 120.8848 111.2877 127.8263 121.6219 116.0021 122.3693 124.8487 116.2166 118.9154 111.108 111.1285 111.8476 106.4839 107.966 108.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 14 14 3 3 15 15 16 16 4 4 17 17 18 18 7 7 12 12 7 7 7 11 11 1 1 3 3 3 3 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 2 5 7 13 7 13 9 14 9 14 11 15 16 11 15 16 11 15 16 19 20 21 19 20 21 19 20 21 9 14 9 14 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 10 22 10 22 10 22 11 12 11 12 11 12 6 22 6 22 23 24 25 23 24 0.2095 -179.4212 -5.0201 -152.698 142.0844 -5.5934 144.3589 -1.398 3.0139 -142.7429 -13.8019 -137.9961 107.9253 53.8029 -70.3913 175.5301 -162.6879 73.1179 -40.9606 -82.6431 37.5499 158.3954 -153.277 -33.084 87.7616 65.4529 -174.3541 -53.5085 -136.8712 8.116 3.6425 148.6296 21.0247 -100.5174 144.5605 -51.7215 -173.2636 71.8143 168.6553 47.1132 -67.8089 -136.4553 43.946 155.3026 -24.2961 9.4416 -170.1571 17.5654 -164.0525 141.5364 -40.0815 -103.4683 74.9138 -18.541 162.3797 102.859 -76.2203 -142.2511 38.6696 -0.7179 -179.0597 178.3023 -0.0395 55.9917 -62.384 176.7218 -123.0801 118.5442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233219 0.000000 3.689629 3.191480 0.000000 3.709836 3.101194 1.520721 0.000000 2.337379 2.448585 1.550362 1.535503 0.000000 4.654683 4.621666 1.521646 2.618124 2.610448 0.000000 4.721520 4.498709 2.631167 1.512042 2.625313 3.017854 0.000000 4.218534 3.088214 1.506549 2.609400 2.635772 2.532574 3.908127 0.000000 1.381149 1.212419 2.631132 2.593921 1.472440 3.886340 3.855701 3.042570 0.000000 5.204491 5.418683 2.927900 2.534081 3.121975 2.514689 1.506864 4.347614 4.561466 0.000000 5.167654 5.452248 2.541537 2.895632 3.104752 1.498169 2.506464 3.856335 4.561395 1.340559 0.000000 6.257772 6.698069 4.417179 3.863238 4.415054 3.895019 2.530599 5.843885 5.792162 1.497139 2.482678 0.000000 4.022568 2.837266 2.255867 1.100160 2.254080 3.547003 2.187855 2.789411 2.762170 3.483584 3.938311 4.707494 0.000000 2.392407 3.317696 2.273407 2.272819 1.103756 2.751246 2.808341 3.538530 2.156582 2.884497 2.850735 3.967588 3.157962 0.000000 4.525894 4.824435 2.156025 3.430391 2.927724 1.111476 3.943704 2.907055 4.010756 3.315962 2.145235 4.568797 4.361127 2.866614 0.000000 5.620047 5.283589 2.161043 3.257349 3.548115 1.113293 3.606126 2.639729 4.729616 3.128888 2.128955 4.428742 4.006134 3.835635 1.772969 0.000000 5.680870 5.125233 3.234465 2.149657 3.547176 3.586480 1.112922 4.260980 4.681219 2.138290 3.115030 2.898530 2.423053 3.881203 4.633737 3.875171 0.000000 4.653675 4.649850 3.459640 2.148855 2.966503 3.955469 1.111503 4.738546 3.980424 2.158025 3.320257 2.665938 2.601115 2.975144 4.759666 4.658873 1.773354 0.000000 5.277212 3.983795 2.160625 3.063309 3.517272 2.852042 4.149096 1.097242 4.045181 4.580934 4.106047 6.039231 3.109980 4.399766 3.410812 2.532938 4.227305 5.093444 0.000000 3.939098 2.314340 2.180739 2.790918 2.776954 3.499132 4.250680 1.103650 2.675192 4.981831 4.702386 6.451015 2.594943 3.821990 3.857150 3.710791 4.585107 4.909427 1.766759 0.000000 4.344717 3.506556 2.167265 3.514402 3.147772 2.771617 4.770964 1.097041 3.405508 4.975581 4.237932 6.458995 3.814779 3.877836 2.726655 2.842357 5.220880 5.591301 1.773132 1.764675 0.000000 5.896399 6.397785 3.491576 3.977378 4.027523 2.181846 3.502402 4.702943 5.447779 2.121629 1.089082 2.720725 5.026562 3.596503 2.428353 2.598048 4.051801 4.218332 4.918650 5.623814 4.908871 0.000000 7.004069 7.196665 4.972867 4.230764 5.074602 4.570181 2.752943 6.305497 6.412143 2.158510 3.256136 1.098206 4.891261 4.792896 5.383950 4.936481 2.704863 2.833434 6.355075 6.860922 7.033961 3.560623 0.000000 5.991031 6.691329 4.841337 4.144407 4.476095 4.499074 2.875309 6.325402 5.723333 2.151637 3.158356 1.099328 4.961059 3.867004 5.051222 5.207617 3.436249 2.593738 6.668983 6.819208 6.926232 3.401884 1.770674 0.000000 6.907969 7.484791 4.973236 4.694925 5.102779 4.133694 3.485988 6.369879 6.521655 2.171181 2.637503 1.097858 5.613559 4.555347 4.655099 4.569698 3.824793 3.734453 6.531804 7.099065 6.856510 2.414317 1.764674 1.765510 0.000000 0.993292 2.346621 4.499082 4.505212 3.227582 5.549314 5.588104 4.798163 1.984702 6.167227 6.141420 7.215955 4.642575 3.382890 5.388113 6.464654 6.496221 5.469611 5.855600 4.339820 4.863587 6.875734 7.931430 6.916170 7.889004 0.000000 1.5991966 0.6110251 0.5377530 -9.91320 -9.90279 -9.90194 -9.89959 -9.88851 -9.88431 -9.87608 -1.02338 -0.93404 -0.81779 -0.73807 -0.69174 -0.64952 -0.64502 -0.60443 -0.57792 -0.52054 -0.50552 -0.45959 -0.43711 -0.42162 -0.41474 -0.40470 -0.39691 -0.38475 -0.37753 -0.36240 -0.35254 -0.34751 -0.34414 -0.33844 -0.32818 -0.31793 -0.30907 -0.27489 -0.26648 -0.25108 -0.24188 -0.22388 -0.20313 -0.03476 -0.00526 0.04880 0.08325 0.08839 0.09564 0.10611 0.11940 0.12268 0.13488 0.13687 0.14548 0.15982 0.16049 0.16399 0.16759 0.17787 0.18336 0.19419 0.19726 0.20253 0.20708 0.22146 0.23245 0.23671 0.24211 0.26158 0.26354 0.27473 0.28686 0.29960 0.31718 0.32094 0.33626 0.35491 0.35965 0.36585 0.38226 0.39112 0.39856 0.40910 0.42175 0.43370 0.44699 0.46423 0.47821 0.48909 0.49530 0.50081 0.52075 0.53581 0.55026 0.55644 0.57580 0.60170 0.62061 0.65728 0.68446 0.68802 0.69972 0.75081 0.76592 0.81190 0.82597 0.83339 0.86975 0.88676 0.90484 0.93048 0.95379 0.95733 0.97725 1.00182 1.01608 1.03730 1.05769 1.08615 1.09111 1.10131 1.12843 1.14953 1.18343 1.22494 1.23801 1.28753 1.31022 1.32936 1.38738 1.47982 1.55516 1.75867 22.34477 22.44811 22.53316 22.58327 22.62636 22.65144 22.67138 22.67736 22.69719 22.76392 41.46037 41.56931 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 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13231 0.85943 0.95002 0.87872 1.08269 1.24812 1.13458 0.29797 0.49878 0.34929 1.13243 0.85925 0.97102 0.83307 1.17903 1.05396 1.18477 0.30836 0.38255 0.33110 1.17428 0.81412 0.73793 0.42313 0.89007 0.83751 0.87689 0.03382 -0.12168 -0.01670 1.17424 0.81420 0.73235 0.55185 0.88867 0.88892 0.87092 0.10185 0.08008 0.15171 1.17415 0.81420 0.73030 0.56441 0.86895 0.91784 0.90342 0.06533 0.14244 0.14937 1.17424 0.81415 0.72555 0.65484 0.87577 0.89755 0.91623 0.08555 0.16535 0.17846 1.17423 0.81414 0.72391 0.66831 0.87267 0.90887 0.91083 0.10722 0.18317 0.16237 1.17417 0.81427 0.72267 0.72583 0.92016 0.91477 0.90672 0.20635 0.21161 0.20550 1.17459 0.81389 0.80930 0.20851 0.93423 0.74057 0.79528 0.13934 0.16155 0.06686 1.17439 0.81407 0.75357 0.35125 0.85979 0.91180 0.80930 -0.07431 -0.10241 0.04879 1.17436 0.81406 0.74306 0.54758 0.87282 0.91117 0.83603 0.19309 0.11135 0.23619 1.17418 0.81429 0.72548 0.72996 0.89896 0.92437 0.92142 0.17770 0.24456 0.22554 0.51236 0.22456 0.50524 0.21320 0.51042 0.27776 0.50761 0.27184 0.50832 0.26948 0.50958 0.27948 0.51317 0.26981 0.50602 0.22681 0.51360 0.27276 0.52064 0.25586 0.51266 0.26624 0.51112 0.26216 0.51352 0.25582 0.47364 0.15220 1.7556 0.1450 0.4657 1.8221 -71.8168 -68.5538 -72.5082 -0.4584 -5.2149 -0.0751 -0.8572 2.4058 -1.5486 -0.4584 -5.2149 -0.0751 -19.9177 -9.2586 -4.5769 -5.2809 -12.4173 34.5746 -5.1401 -3.8586 2.3877 8.5174 -1845.2538 -610.9869 -415.0014 60.6130 -139.1405 37.1594 60.5816 -23.1593 63.1092 -406.1086 -359.5160 -164.6848 -1.0073 -11.6275 17.0642 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 0 152.1058 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321860 0.000000 3.737994 3.205768 0.000000 3.779806 3.054101 1.519580 0.000000 2.381023 2.456263 1.575710 1.551614 0.000000 4.679819 4.655158 1.536529 2.614239 2.613207 0.000000 4.810757 4.449930 2.654374 1.525388 2.651445 3.027404 0.000000 4.266330 3.145419 1.523868 2.635110 2.682958 2.572600 3.949900 0.000000 1.409438 1.258421 2.660157 2.604138 1.474402 3.906011 3.869156 3.104309 0.000000 5.266064 5.408823 2.984621 2.561620 3.142608 2.552565 1.523393 4.427618 4.574928 0.000000 5.189409 5.459165 2.577456 2.903593 3.100204 1.517433 2.519456 3.918197 4.562615 1.361107 0.000000 6.335693 6.693976 4.493180 3.915143 4.453957 3.951746 2.577346 5.942485 5.815906 1.515718 2.521711 0.000000 4.033855 2.686736 2.222594 1.097387 2.224689 3.540309 2.229654 2.771657 2.707469 3.534902 3.961750 4.789110 0.000000 2.470768 3.350389 2.267416 2.271116 1.093185 2.701648 2.820691 3.555725 2.171504 2.862969 2.786552 3.975652 3.131456 0.000000 4.550426 4.894663 2.173561 3.436747 2.942553 1.109615 3.969113 2.932943 4.045048 3.361491 2.162280 4.634848 4.346896 2.840621 0.000000 5.643033 5.311403 2.153016 3.234612 3.546317 1.112181 3.589682 2.664048 4.749938 3.155615 2.153079 4.476902 3.990487 3.783307 1.767605 0.000000 5.768954 5.062280 3.226962 2.153573 3.565512 3.567798 1.111550 4.270312 4.694245 2.155190 3.118450 2.959491 2.488754 3.883025 4.625385 3.822251 0.000000 4.783635 4.595609 3.497168 2.169710 3.015500 3.980745 1.110037 4.787626 4.006778 2.163799 3.340019 2.696419 2.631780 3.041622 4.812210 4.652565 1.769172 0.000000 5.338404 4.045489 2.165339 3.086706 3.562916 2.872275 4.177254 1.106659 4.116373 4.647807 4.155153 6.124698 3.124186 4.405008 3.411588 2.533624 4.220749 5.124205 0.000000 3.995674 2.372631 2.188085 2.809818 2.822221 3.529129 4.280821 1.102566 2.744721 5.045744 4.749737 6.533588 2.558023 3.848647 3.882533 3.726954 4.589092 4.945571 1.790253 0.000000 4.370021 3.612860 2.179450 3.535794 3.183661 2.797634 4.808227 1.106690 3.471067 5.043000 4.282368 6.544463 3.795499 3.881197 2.735015 2.865405 5.226625 5.642912 1.787824 1.789337 0.000000 5.912273 6.428381 3.549293 3.995217 4.031063 2.232678 3.514006 4.792655 5.457722 2.123199 1.099288 2.722738 5.059719 3.534698 2.479445 2.669984 4.056253 4.231376 4.996319 5.696688 4.984149 0.000000 7.142979 7.227121 5.048913 4.315912 5.151387 4.599485 2.833896 6.400696 6.485049 2.176306 3.267642 1.108494 5.029354 4.840442 5.419142 4.936906 2.800129 2.919539 6.426561 6.955566 7.110841 3.521301 0.000000 6.091332 6.662894 4.927892 4.171980 4.524165 4.595376 2.881625 6.426059 5.740794 2.176505 3.242991 1.108418 4.988412 3.927190 5.185879 5.286053 3.438695 2.571843 6.748904 6.890868 7.032844 3.478594 1.776123 0.000000 6.902440 7.454622 5.029452 4.728927 5.091198 4.175164 3.529328 6.458383 6.493646 2.181998 2.658516 1.103838 5.684111 4.487646 4.686305 4.633823 3.908657 3.755672 6.624268 7.168200 6.921613 2.390449 1.789431 1.790698 0.000000 0.995935 2.372020 4.508638 4.520891 3.236605 5.560168 5.630777 4.798573 1.964726 6.204984 6.152862 7.275317 4.581433 3.452204 5.415508 6.468171 6.532209 5.550287 5.869926 4.337347 4.861911 6.894300 8.046778 6.995238 7.875978 0.000000 1.5414930 0.6024008 0.5320976 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4813 LenP2D= 16851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.47D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.872404176123 -538.911514465592 -0.039110289469 -539.100042008315 -0.188527542722 -538.423845800447 0.676196207868 -539.101512585039 -0.677666784592 -539.176541051775 -0.075028466736 -539.177260894807 -0.000719843032 -539.177361628173 -0.000100733367 -539.177373879441 -0.000012251268 -539.177375219825 -0.000001340383 -539.177500033623 -0.000124813798 -539.177500283243 -0.000000249620 -539.177500222229 0.000000061014 -539.177500355094 -0.000000132865 -539.177500364694 -0.000000009601 -539.177500364961 -0.000000000266 -539.177500365098 -0.000000000137 -539.177500365094 0.000000000004 -539.177500365 18 5.370378750740e+02 -2.690154949204e+03 8.975513582386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90698577e-01 5.70325018e-02 1.83204787e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002315969 -0.004773177 0.032867976 -0.038228786 0.001047154 -0.060060738 -0.000781866 0.001540221 -0.008378053 0.002021539 -0.000652189 -0.009553477 0.001489904 -0.003950968 0.011051955 -0.002526012 0.005391461 0.002036397 -0.000659424 -0.004717695 -0.002561794 -0.012098627 -0.000962075 -0.006807480 0.029013777 -0.000198810 0.037556482 0.007038730 -0.013537358 -0.000645006 -0.004303606 0.015035105 0.004765389 0.007826970 -0.000653503 0.004650764 -0.004063905 0.004058973 0.003407421 -0.001211131 0.001229594 -0.006838337 0.000507414 0.000708862 -0.001024357 -0.002699006 -0.000404560 -0.000185423 -0.000914222 -0.000312711 0.000725354 0.002259107 0.000198839 -0.000130848 0.004789559 0.002456765 -0.003635735 0.000698152 -0.000963037 0.000554319 -0.000612780 0.005501934 0.004014544 0.007547082 -0.000808024 0.003676690 0.002019057 -0.003916892 -0.004822332 -0.001330140 -0.005844260 0.002159559 0.001890961 0.003736993 0.002212242 0.000011287 0.000789358 -0.005035511 0.060060738 0.011316879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.185620091221 -539.185669783179 -0.000049691958 -539.185800542202 -0.000130759022 -539.185799734948 0.000000807254 -539.185800944889 -0.000001209942 -539.185800989575 -0.000000044686 -539.185801030042 -0.000000040467 -539.185801032761 -0.000000002719 -539.185801032877 -0.000000000116 -539.185801032909 -0.000000000032 -539.185801032922 -0.000000000013 -539.185801033 11 5.364980672672e+02 -2.675621484762e+03 8.906130468024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.800685 -18.754857 -10.028577 -9.930353 -9.915975 -9.915402 -9.909093 -9.905084 -9.904103 -9.894712 -9.890736 -9.882678 -1.004432 -0.923363 -0.812187 -0.732755 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1.095755 1.125740 1.147770 1.181103 1.223339 1.235482 1.274315 1.296025 1.325657 1.370384 1.469227 1.569963 1.743478 22.337768 22.442620 22.526904 22.583787 22.620472 22.644207 22.660692 22.666600 22.688620 22.742395 41.458315 41.559678 29.116250 29.117255 15.957586 15.958796 15.957013 15.954935 15.957084 15.956713 15.956929 15.955782 15.956192 15.955990 2.500918 2.842966 1.431840 1.494524 1.430777 1.549061 1.385628 1.587875 1.480970 1.359732 1.696103 1.285863 1.242791 1.280274 1.310709 1.996018 1.269507 1.121880 1.279587 1.235143 1.049328 1.446828 1.050030 1.239109 1.625617 1.694374 1.293871 1.417641 2.331702 1.483832 1.445626 2.394701 1.193685 2.240517 1.390288 1.573329 1.138871 1.229423 1.223535 1.126582 1.245719 1.186285 1.678297 1.290442 1.305699 1.406256 1.103930 1.118341 1.046842 1.235959 1.234755 1.182385 1.205851 1.510523 1.371836 1.443407 1.284671 1.246136 1.555579 1.445753 1.501820 1.385992 1.420046 1.569019 1.440291 1.830262 1.538214 1.643688 2.022620 1.547492 2.382123 1.949226 2.279698 2.163780 2.160193 2.141366 1.675685 1.620441 2.267871 1.911644 2.352926 2.087460 2.224248 2.681408 2.315645 2.056140 1.990932 2.394416 2.557580 1.982192 2.126526 1.939016 2.318198 2.469260 2.559514 2.666928 2.366648 2.540012 2.911939 3.078100 2.951765 2.972204 3.050880 2.904876 2.930531 3.028004 2.973589 2.946756 2.800449 2.630013 2.696594 2.665312 2.621193 2.648629 2.689496 2.804493 2.654378 2.621593 2.636267 2.809607 2.828668 2.904223 4.826050 5.239012 57.418965 57.405920 57.413904 57.409191 57.400456 57.386145 57.385506 57.388096 57.387133 57.386505 105.855263 105.840802 5.364980672672D+02 PT1031.800S Sun Oct 8 05:51:15 2017 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.431908 -0.235551 0.350630 -0.254809 -0.330421 -0.487695 -0.525744 -0.802055 0.155872 0.453744 -0.439696 -0.836466 0.263088 0.281555 0.211821 0.220551 0.222199 0.210937 0.217012 0.267167 0.213643 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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 -18.80068 -18.75486 -10.02858 -9.93035 -9.91597 -9.91540 -9.90909 -9.90508 -9.90410 -9.89471 -9.89074 -9.88268 -1.00443 -0.92336 -0.81219 -0.73275 -0.68792 -0.64670 -0.64361 -0.60221 -0.57742 -0.51762 -0.49982 -0.45852 -0.43477 -0.41896 -0.41326 -0.40597 -0.38988 -0.38293 -0.37282 -0.36276 -0.35299 -0.34836 -0.34445 -0.33873 -0.32949 -0.32014 -0.31210 -0.27839 -0.26558 -0.24897 -0.24269 -0.22439 -0.20373 -0.04640 -0.01131 0.04621 0.08339 0.08700 0.09223 0.10493 0.11578 0.12001 0.12770 0.13185 0.13938 0.15190 0.15678 0.15912 0.16395 0.17234 0.17925 0.19048 0.19520 0.19595 0.20104 0.21312 0.22479 0.23268 0.23673 0.25639 0.26079 0.26619 0.28452 0.29284 0.31228 0.31768 0.32998 0.34827 0.35961 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0.00024 0.00038 0.00144 0.00029 0.00017 0.00017 0.00023 0.00007 0.00023 0.00935 0.00283 -0.00735 0.00478 0.00648 0.02991 0.00732 -0.04606 -0.02330 -0.03190 -0.09146 -0.02869 -0.02013 0.01968 0.03693 0.04062 -0.00606 -0.01685 0.01401 0.05004 0.00614 -0.03676 0.00642 -0.01378 0.04575 -0.06562 -0.00404 -0.00532 -0.00639 0.04460 -0.02292 -0.02446 -0.00592 0.01072 -0.00029 1.29278 -0.01336 -0.15035 -0.04224 0.01236 0.16473 -0.07234 0.65098 0.04002 0.31643 -0.44458 -0.05980 -0.05230 -0.07982 -0.24141 0.34872 0.01573 0.01607 -0.06756 0.10647 0.05007 0.15179 -0.03669 0.39753 -0.17741 -0.21366 -0.28762 -0.04849 0.11818 -0.00146 0.44245 -0.14738 -0.02037 0.09753 0.45912 -0.13429 -0.22201 -0.46185 0.23069 0.14090 0.37559 -0.34685 0.24204 -0.13189 -0.05562 -0.31568 -0.07710 -0.12376 0.01761 0.07459 -0.06972 0.12202 0.03061 0.17346 -0.16204 -0.25162 0.16595 0.09083 0.53769 0.62682 0.54051 0.66331 -0.79852 -0.49967 -0.36188 0.64202 1.12215 0.32744 0.24386 -0.08411 0.50444 -0.68309 -0.31004 0.19269 -0.01741 0.26532 -0.03143 -0.10606 -0.01173 -0.02493 -0.05221 0.06442 0.14254 -0.20922 0.60555 -0.14656 0.04043 0.26832 -0.40142 -0.00148 0.03574 -0.04215 -0.01078 -0.00053 -0.06099 -0.03888 0.03670 0.00006 -0.00058 -0.01040 -0.00433 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13239 0.85935 0.95533 0.89308 1.07154 1.25272 1.11415 0.29101 0.50213 0.35499 1.13253 0.85918 0.97392 0.85723 1.18700 1.04801 1.14383 0.34270 0.39471 0.33035 1.17434 0.81411 0.73816 0.44521 0.87996 0.83504 0.86403 0.03793 -0.11347 0.00017 1.17428 0.81419 0.73313 0.56473 0.88814 0.88601 0.86251 0.10796 0.07191 0.14781 1.17417 0.81421 0.73058 0.56150 0.87015 0.91059 0.89930 0.05683 0.14956 0.14777 1.17427 0.81416 0.72522 0.66135 0.86767 0.89461 0.91608 0.08956 0.16650 0.17245 1.17425 0.81416 0.72344 0.67695 0.86522 0.90852 0.90911 0.10604 0.18611 0.15836 1.17421 0.81429 0.72245 0.73142 0.91449 0.90979 0.90104 0.20072 0.20850 0.20068 1.17468 0.81391 0.80834 0.24944 0.91624 0.72725 0.78324 0.13812 0.17552 0.05455 1.17445 0.81410 0.75327 0.37661 0.84891 0.90199 0.80307 -0.05703 -0.09701 0.04841 1.17440 0.81409 0.74307 0.56185 0.86353 0.89965 0.83288 0.18758 0.10700 0.23829 1.17421 0.81431 0.72410 0.73834 0.89114 0.91847 0.91635 0.17740 0.24060 0.22577 0.51234 0.21728 0.50938 0.20585 0.51086 0.27460 0.50783 0.27260 0.50828 0.27074 0.50991 0.27879 0.50924 0.27740 0.50594 0.22913 0.50953 0.27942 0.51570 0.27144 0.50810 0.27186 0.50766 0.26867 0.51076 0.26122 0.47459 0.15118 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.426693 -0.269453 0.324512 -0.250658 -0.314675 -0.481871 -0.522149 -0.777599 0.158710 0.433243 -0.422339 -0.820708 0.270378 0.284777 0.214540 0.219571 0.220972 0.211291 0.213354 0.264930 0.211044 0.212858 0.220044 0.223673 0.228016 0.374229 0.00000 7.64087359e-01 1.33361723e-01 1.44952366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9421 0.3390 0.3684 2.0056 -71.6943 -68.6917 -73.1609 -1.3084 -4.8946 -0.5457 -0.5120 2.4906 -1.9786 -1.3084 -4.8946 -0.5457 -19.6178 -7.7247 -7.2644 -4.0880 -10.7271 33.6786 -3.3576 -2.7672 2.2945 9.3710 -1854.3611 -618.0823 -439.5623 52.3214 -136.3699 35.1115 60.7832 -19.0150 64.8868 -415.3319 -368.9426 -170.2227 -2.0714 -12.6293 17.9836 0 -539.185801 5.219E-9 3.962E-5 -0.3806615,1.8516854,-1.4710239,-0.9727764,-3.6389793,-0.4057096 C01 [X(C10H14O2)] 0.7640874 0.1333617 0.1449524 @ 0.000003228 0.000008391 0.000137041 -0.000068666 0.000004507 -0.000080298 0.000038254 -0.000066888 0.000078739 -0.000117735 0.000007746 -0.000016541 0.000114780 0.000079056 -0.000125756 0.000003198 0.000023586 0.000001445 0.000036645 -0.000015902 0.000008123 -0.000081112 0.000006655 -0.000031240 0.000065478 0.000025231 -0.000003373 0.000008752 -0.000040045 -0.000009494 -0.000025037 0.000055537 -0.000001694 0.000035061 -0.000005974 0.000032159 0.000024138 -0.000016631 0.000004238 -0.000031757 -0.000013359 0.000021623 0.000012506 0.000004262 -0.000002942 -0.000003760 -0.000020122 -0.000010288 -0.000008732 -0.000003108 0.000000550 -0.000013978 -0.000000774 0.000005640 0.000026265 0.000002648 0.000011960 0.000006751 -0.000015616 0.000016787 0.000013496 0.000014602 0.000006309 0.000018891 -0.000019799 0.000006450 -0.000006496 -0.000008825 -0.000010920 -0.000010431 -0.000014319 -0.000013221 -0.000016499 0.000003907 -0.000002907 -0.000023240 0.000005234 -0.000022391 152.1058 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000179139 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16318.inp" -scrdir="/scratch/" chk=000179139-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 000179139 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 16 16 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 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 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 (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| 0.000212 0.000067 0.012775 0.004010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.364797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.3245859446 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321860 0.000000 3.737994 3.205767 0.000000 3.779805 3.054101 1.519580 0.000000 2.381023 2.456263 1.575709 1.551614 0.000000 4.679819 4.655158 1.536529 2.614239 2.613207 0.000000 4.810757 4.449930 2.654374 1.525388 2.651445 3.027404 0.000000 4.266330 3.145418 1.523869 2.635111 2.682958 2.572600 3.949900 0.000000 1.409438 1.258421 2.660157 2.604138 1.474402 3.906011 3.869155 3.104309 0.000000 5.266064 5.408823 2.984621 2.561621 3.142608 2.552564 1.523394 4.427618 4.574928 0.000000 5.189409 5.459165 2.577456 2.903593 3.100204 1.517433 2.519456 3.918197 4.562615 1.361106 0.000000 6.335693 6.693976 4.493180 3.915143 4.453957 3.951746 2.577346 5.942486 5.815906 1.515718 2.521711 0.000000 4.033854 2.686736 2.222593 1.097386 2.224689 3.540308 2.229653 2.771657 2.707468 3.534902 3.961750 4.789109 0.000000 2.470767 3.350389 2.267416 2.271116 1.093185 2.701649 2.820690 3.555725 2.171504 2.862969 2.786552 3.975653 3.131455 0.000000 4.550426 4.894663 2.173561 3.436747 2.942552 1.109616 3.969113 2.932943 4.045048 3.361491 2.162281 4.634849 4.346895 2.840622 0.000000 5.643033 5.311403 2.153016 3.234613 3.546317 1.112181 3.589682 2.664048 4.749939 3.155614 2.153079 4.476901 3.990486 3.783307 1.767606 0.000000 5.768954 5.062281 3.226962 2.153573 3.565512 3.567798 1.111549 4.270313 4.694245 2.155190 3.118449 2.959490 2.488754 3.883025 4.625385 3.822251 0.000000 4.783635 4.595609 3.497168 2.169710 3.015500 3.980744 1.110036 4.787626 4.006778 2.163799 3.340018 2.696419 2.631780 3.041621 4.812210 4.652564 1.769171 0.000000 5.338404 4.045489 2.165339 3.086707 3.562916 2.872275 4.177254 1.106659 4.116373 4.647807 4.155153 6.124698 3.124185 4.405008 3.411588 2.533625 4.220749 5.124204 0.000000 3.995674 2.372630 2.188085 2.809818 2.822220 3.529130 4.280821 1.102566 2.744720 5.045745 4.749738 6.533588 2.558023 3.848646 3.882534 3.726955 4.589092 4.945571 1.790253 0.000000 4.370021 3.612859 2.179450 3.535794 3.183661 2.797635 4.808227 1.106690 3.471067 5.043001 4.282368 6.544463 3.795499 3.881197 2.735015 2.865406 5.226625 5.642912 1.787824 1.789337 0.000000 5.912273 6.428380 3.549293 3.995217 4.031062 2.232678 3.514006 4.792654 5.457721 2.123198 1.099287 2.722738 5.059718 3.534698 2.479445 2.669983 4.056252 4.231376 4.996319 5.696688 4.984149 0.000000 7.142979 7.227121 5.048913 4.315912 5.151387 4.599484 2.833896 6.400696 6.485048 2.176306 3.267641 1.108494 5.029353 4.840442 5.419142 4.936906 2.800128 2.919539 6.426560 6.955566 7.110841 3.521301 0.000000 6.091331 6.662894 4.927891 4.171980 4.524165 4.595375 2.881625 6.426059 5.740793 2.176505 3.242991 1.108418 4.988410 3.927190 5.185879 5.286052 3.438694 2.571842 6.748903 6.890867 7.032844 3.478594 1.776123 0.000000 6.902440 7.454622 5.029452 4.728927 5.091198 4.175164 3.529328 6.458383 6.493646 2.181998 2.658516 1.103838 5.684110 4.487646 4.686305 4.633823 3.908656 3.755672 6.624268 7.168200 6.921613 2.390449 1.789431 1.790698 0.000000 0.995935 2.372020 4.508637 4.520891 3.236605 5.560168 5.630776 4.798572 1.964726 6.204984 6.152862 7.275316 4.581433 3.452203 5.415507 6.468170 6.532208 5.550286 5.869926 4.337346 4.861910 6.894299 8.046777 6.995237 7.875978 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:12,8,11,6,7,10,4,5,9,3,1,2/CRV:3.3,6.3,9.3,12.1/rA:26OO1CCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s1s2s5;s7;s6s10;s10;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5414931 0.6024008 0.5320976 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= 5050 NPrTT= 25494 LenC2= 4813 LenP2D= 16851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.47D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.891217059397 -538.897828331424 -0.006611272027 -539.079664185195 -0.181835853771 -538.273324224761 0.806339960434 -539.103843284437 -0.830519059677 -539.184261269657 -0.080417985220 -539.185353728651 -0.001092458994 -539.185665525628 -0.000311796977 -539.185677804186 -0.000012278558 -539.185788575394 -0.000110771208 -539.185788183808 0.000000391586 -539.185788987196 -0.000000803388 -539.185789063038 -0.000000075842 -539.185789078054 -0.000000015016 -539.185789079388 -0.000000001335 -539.185789079487 -0.000000000098 -539.185789079483 0.000000000003 -539.185789079488 -0.000000000004 -539.185789079 18 5.364981104949e+02 -2.675621250999e+03 8.906127654795e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.35D+02 6.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 3.57D+01 1.86D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 8.63D-02 4.99D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 3.48D-05 5.23D-04. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 2.24D-09 6.54D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 2.36D-13 4.95D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 1.61D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.085 1.822 106.596 -1.567 -4.625 97.010 182.436 1.373 186.167 0.006 -12.559 191.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.500S Sun Oct 8 05:55:27 2017 -18.80069 -18.75487 -10.02859 -9.93034 -9.91598 -9.91541 -9.90911 -9.90509 -9.90410 -9.89472 -9.89073 -9.88267 -1.00444 -0.92337 -0.81219 -0.73276 -0.68792 -0.64671 -0.64361 -0.60221 -0.57743 -0.51762 -0.49982 -0.45852 -0.43477 -0.41896 -0.41326 -0.40598 -0.38989 -0.38293 -0.37282 -0.36276 -0.35299 -0.34837 -0.34445 -0.33873 -0.32949 -0.32014 -0.31210 -0.27839 -0.26558 -0.24897 -0.24269 -0.22439 -0.20374 -0.04641 -0.01131 0.04620 0.08339 0.08700 0.09223 0.10492 0.11577 0.12000 0.12769 0.13184 0.13937 0.15189 0.15678 0.15911 0.16394 0.17233 0.17924 0.19048 0.19519 0.19595 0.20104 0.21312 0.22478 0.23265 0.23671 0.25639 0.26078 0.26617 0.28450 0.29282 0.31226 0.31767 0.32996 0.34825 0.35959 0.36161 0.37503 0.37970 0.39054 0.39583 0.41652 0.42105 0.44436 0.45688 0.46599 0.48584 0.48678 0.49592 0.51404 0.52403 0.53254 0.54173 0.57038 0.58780 0.60560 0.65539 0.67573 0.68609 0.69254 0.74886 0.75411 0.80391 0.81944 0.83202 0.86702 0.88154 0.90239 0.92535 0.95277 0.95720 0.97667 0.99814 1.01556 1.02122 1.05272 1.07691 1.08431 1.09574 1.12573 1.14777 1.18110 1.22332 1.23548 1.27431 1.29602 1.32564 1.37038 1.46922 1.56994 1.74346 22.33776 22.44261 22.52690 22.58378 22.62048 22.64420 22.66069 22.66660 22.68861 22.74239 41.45830 41.55967 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.426663 -0.269398 0.324843 -0.250853 -0.314756 -0.481897 -0.522112 -0.777664 0.158548 0.433045 -0.422179 -0.820647 0.270409 0.284853 0.214536 0.219561 0.220958 0.211280 0.213348 0.264949 0.211042 0.212846 0.220028 0.223673 0.228023 0.374229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.052435 -0.269398 0.324843 0.019556 -0.029903 -0.047801 -0.089875 -0.088325 0.158548 0.433045 -0.209333 -0.148923 0.00000 -7.60880786e-01 7.39050698e-02 -1.94774927e-01 1.25085354e+02 1.82194723e+00 1.06596072e+02 -1.56695511e+00 -4.62482521e+00 9.70098945e+01 -17.1878 -7.6256 0.0002 0.0006 0.0007 10.8444 59.9477 73.5938 124.3533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.9246 73.5792 124.3304 161.0325 174.8690 197.7913 220.6462 250.7462 258.5951 299.0003 343.0132 377.0057 412.8363 432.1339 458.6739 550.9245 576.0771 614.0895 643.1488 692.3161 705.0260 772.4895 785.7229 831.7092 896.9313 905.1326 946.1286 959.6841 986.4279 995.6758 1012.7202 1057.9274 1061.5229 1069.9803 1082.5186 1090.6863 1096.4626 1173.2168 1191.2202 1207.6222 1217.1830 1242.9373 1288.2287 1292.9806 1332.6712 1363.4779 1371.8040 1397.1544 1397.8513 1434.7000 1454.0466 1458.4504 1462.3482 1472.8175 1480.1157 1486.7572 1642.6397 1699.5154 2943.3065 2947.4920 2958.7890 2973.5025 2989.4565 2990.4561 3028.2652 3055.8926 3080.4733 3093.6284 3102.9174 3112.5801 3156.2103 3511.9489 4.6926 4.2007 3.6202 2.5047 1.3653 1.5983 1.4162 2.3290 3.2725 2.6387 2.8832 2.3857 4.1993 2.2882 3.5636 4.6274 1.8353 3.8841 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