Gaussian 09 GINC-KIMIK2030 CBGUSER 000259231 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12374.inp" -scrdir="/scratch/" chk=000259231.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259231 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 14 14 14 15 15 15 16 16 16 7 10 8 14 11 15 13 16 9 7 8 9 12 11 10 17 18 13 13 19 20 21 22 23 24 25 26 27 28 1.3753 1.4715 1.3484 1.4554 1.3827 1.456 1.3578 1.4543 1.2068 1.4301 1.4088 1.454 1.3824 1.4245 1.5446 1.1005 1.1007 1.4163 1.412 1.0822 1.0964 1.0951 1.0952 1.0915 1.0936 1.0951 1.0934 1.0987 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 13 7 7 8 1 1 6 2 2 6 5 5 6 1 1 1 9 9 17 3 3 8 7 7 13 4 4 11 2 2 2 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 14 15 16 8 9 9 6 12 12 6 11 11 6 10 10 9 17 18 17 18 18 8 13 13 13 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.5018 120.1315 113.3792 117.9868 117.368 107.6918 134.9394 113.1769 121.3533 125.4682 128.8598 112.2111 118.9194 132.2817 122.542 105.1761 106.4519 105.9829 106.0172 113.4721 113.3706 110.8733 120.1153 118.7599 120.8624 115.9739 121.052 122.974 113.7797 124.8427 121.3774 101.3461 110.1832 110.3252 112.0321 111.6917 110.8944 110.2322 109.6702 101.7183 111.9452 111.4332 111.3782 110.3008 101.274 110.264 111.2732 112.1791 111.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 14 14 8 8 8 15 15 11 11 11 16 16 13 13 13 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 2 2 6 6 5 5 5 6 6 6 3 3 8 8 7 7 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 10 10 10 8 8 14 14 14 11 11 15 15 15 13 13 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 12 9 17 18 6 11 20 21 22 8 13 23 24 25 11 12 26 27 28 1 12 1 12 2 11 2 11 5 10 5 10 13 19 13 19 3 13 3 13 1 17 18 1 17 18 4 12 4 12 4 11 4 11 0.1463 179.7076 -0.3218 -121.4253 120.6816 -3.4851 177.6735 -177.6362 63.5873 -59.1897 82.7751 -103.0576 60.4765 -63.2154 178.7828 -177.656 2.483 -63.134 178.9485 61.3125 -179.6119 0.8481 0.1048 -179.4352 -178.5306 0.244 1.8507 -179.3747 179.5574 -0.294 -0.798 179.3505 -179.9765 0.1639 -0.4717 179.6687 -8.6417 177.3153 172.3889 -1.654 -179.4922 -63.3095 64.3384 0.3775 116.5602 -115.792 8.0962 -172.0374 -177.7816 2.0848 178.8512 -0.9998 -1.2922 178.8568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6678 LenP2D= 22451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.89D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.00660 0.00916 0.00969 0.00979 0.01165 0.01710 0.01767 0.01884 0.01950 0.01978 0.02050 0.02139 0.02241 0.02502 0.03198 0.03392 0.05827 0.07179 0.09924 0.10051 0.10395 0.10615 0.10663 0.11177 0.11427 0.11748 0.15439 0.15809 0.15934 0.15998 0.16003 0.16016 0.16038 0.16074 0.16283 0.16854 0.21367 0.23706 0.23869 0.24693 0.24940 0.24981 0.25038 0.25221 0.26334 0.27300 0.29416 0.30614 0.33554 0.33642 0.33682 0.33831 0.34097 0.34224 0.34298 0.34353 0.34403 0.34583 0.34659 0.34944 0.35798 0.36167 0.36650 0.37926 0.38045 0.39010 0.40826 0.42875 0.43364 0.44282 0.46337 0.48273 0.52117 0.53736 0.55980 0.78589 0.87244 RFO step: Lambda=-3.08176737D-07. 1 2 3 0.00196662 0.00000424 0.00000000 0.00000286 0.00000015 0.00000015 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 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 2.65248 2.80555 2.62610 2.80294 2.64795 2.79560 2.62384 2.77570 2.39502 2.69500 2.71281 2.77515 2.63971 2.68595 2.92052 2.08452 2.08590 2.71546 2.68162 2.06203 2.07869 2.08358 2.08975 2.09177 2.08532 2.07962 2.09132 2.07707 2.09052 1.85776 2.08245 2.02341 2.05367 2.05751 1.87310 2.35026 1.98516 2.12424 2.17337 2.19603 2.00615 2.08055 2.30353 2.13636 1.84306 1.86356 1.89309 1.89733 1.94770 1.94258 1.91754 2.12830 2.05278 2.09749 2.03684 2.09854 2.14748 2.00632 2.15720 2.11961 1.82201 1.93117 1.91306 1.94449 1.91921 1.93103 1.92530 1.93041 1.83338 1.92831 1.91727 1.92716 1.94003 1.82945 1.93826 1.91808 1.91782 1.91853 -0.02578 3.08628 -0.01433 -2.11558 2.08315 -0.70034 2.47405 -3.01140 1.17801 -0.95628 1.20885 -2.03580 1.06465 -1.07398 3.12977 -3.08735 0.04238 -1.09667 3.11520 1.04424 3.13597 0.02487 0.05689 -3.05421 3.13232 -0.04334 -0.09322 3.01431 3.05683 -0.06109 -0.00705 -3.12497 -3.09559 0.01936 0.01319 3.12813 -0.11108 3.13615 3.06098 0.02502 -3.07399 -1.00811 1.14103 0.04676 2.11264 -2.02141 0.10389 -3.02612 -3.13886 0.01432 3.12132 -0.03288 0.00720 3.13618 0.00009 -0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00019 0.00000 -0.00006 -0.00012 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00011 -0.00004 0.00000 0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00010 0.00010 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00008 0.00007 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00018 -0.00002 0.00003 0.00001 0.00022 0.00008 0.00026 0.00003 0.00025 0.00001 -0.00002 -0.00022 0.00007 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00016 0.00017 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00039 -0.00062 0.00015 -0.00006 0.00011 -0.00004 -0.00014 0.00000 0.00012 -0.00035 0.00034 -0.00001 -0.00015 0.00008 0.00006 -0.00001 0.00008 0.00001 0.00016 -0.00011 -0.00012 -0.00039 0.00035 0.00007 -0.00009 -0.00009 0.00019 -0.00015 0.00015 0.00000 0.00011 -0.00022 0.00003 0.00002 -0.00014 0.00019 0.00004 -0.00007 0.00027 0.00011 -0.00002 -0.00032 0.00006 0.00011 0.00004 -0.00009 -0.00006 -0.00006 0.00006 -0.00024 0.00039 0.00016 0.00025 -0.00220 -0.00172 0.00009 0.00012 0.00000 0.00258 0.00285 0.00021 0.00009 0.00036 0.00008 0.00014 -0.00009 -0.00007 -0.00009 -0.00043 -0.00012 -0.00049 -0.00019 0.00108 0.00058 0.00117 0.00067 0.00043 0.00069 0.00035 0.00061 0.00004 0.00014 -0.00029 -0.00019 -0.00079 -0.00107 -0.00033 -0.00062 -0.00044 -0.00026 -0.00038 -0.00067 -0.00049 -0.00061 0.00003 -0.00003 0.00026 0.00020 0.00019 0.00025 0.00009 0.00016 0.00009 -0.00006 -0.00005 0.00021 0.00005 -0.00002 -0.00010 -0.00012 0.00005 0.00000 -0.00004 -0.00018 -0.00007 -0.00009 -0.00013 0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00008 -0.00008 -0.00020 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00020 -0.00024 -0.00043 0.00001 0.00003 -0.00006 -0.00007 -0.00001 0.00008 -0.00011 0.00016 -0.00006 -0.00015 0.00011 0.00004 0.00002 -0.00011 0.00003 0.00010 0.00006 -0.00011 -0.00020 0.00019 0.00004 -0.00011 0.00011 0.00001 0.00023 -0.00029 0.00006 0.00011 0.00019 -0.00013 -0.00046 -0.00003 0.00031 0.00001 -0.00008 -0.00002 0.00003 0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00003 0.00001 0.00004 -0.00009 0.00023 0.00011 0.00004 0.00022 -0.00182 -0.00141 -0.00041 -0.00002 -0.00045 0.00030 0.00072 -0.00018 -0.00017 -0.00013 -0.00002 0.00020 -0.00026 -0.00029 -0.00031 -0.00017 -0.00050 0.00003 -0.00030 0.00089 0.00047 0.00063 0.00021 0.00025 0.00004 0.00049 0.00029 -0.00012 -0.00020 0.00023 0.00015 -0.00016 -0.00060 0.00022 -0.00022 -0.00027 -0.00034 -0.00036 -0.00010 -0.00016 -0.00018 -0.00024 -0.00045 0.00016 -0.00005 -0.00018 0.00005 -0.00010 0.00014 0.00027 -0.00008 -0.00002 0.00022 0.00027 0.00006 0.00016 -0.00009 0.00031 0.00001 -0.00007 -0.00040 0.00000 -0.00004 -0.00018 0.00003 0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00009 -0.00003 -0.00006 0.00007 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00060 -0.00086 -0.00028 -0.00005 0.00015 -0.00010 -0.00020 0.00000 0.00021 -0.00046 0.00050 -0.00007 -0.00030 0.00020 0.00010 0.00001 -0.00003 0.00004 0.00026 -0.00005 -0.00023 -0.00059 0.00054 0.00011 -0.00021 0.00001 0.00020 0.00009 -0.00014 0.00005 0.00022 -0.00003 -0.00010 -0.00044 -0.00017 0.00050 0.00005 -0.00015 0.00025 0.00014 0.00003 -0.00031 0.00002 0.00012 0.00000 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00050 0.00020 0.00047 -0.00402 -0.00312 -0.00032 0.00009 -0.00045 0.00289 0.00357 0.00003 -0.00008 0.00023 0.00006 0.00034 -0.00034 -0.00036 -0.00040 -0.00060 -0.00062 -0.00047 -0.00049 0.00197 0.00105 0.00180 0.00088 0.00068 0.00073 0.00084 0.00089 -0.00008 -0.00006 -0.00006 -0.00004 -0.00095 -0.00167 -0.00011 -0.00083 -0.00071 -0.00059 -0.00074 -0.00076 -0.00065 -0.00079 -0.00021 -0.00048 0.00042 0.00014 0.00001 0.00031 0.00000 0.00029 2.65275 2.80547 2.62608 2.80316 2.64822 2.79567 2.62399 2.77561 2.39532 2.69501 2.71274 2.77475 2.63971 2.68591 2.92034 2.08455 2.08593 2.71542 2.68159 2.06203 2.07871 2.08367 2.08971 2.09171 2.08539 2.07965 2.09133 2.07709 2.09052 1.85775 2.08186 2.02255 2.05339 2.05745 1.87325 2.35015 1.98496 2.12424 2.17358 2.19557 2.00665 2.08048 2.30323 2.13656 1.84316 1.86357 1.89306 1.89737 1.94796 1.94253 1.91732 2.12770 2.05332 2.09760 2.03663 2.09855 2.14768 2.00641 2.15706 2.11966 1.82223 1.93114 1.91296 1.94405 1.91904 1.93153 1.92534 1.93026 1.83363 1.92845 1.91730 1.92684 1.94005 1.82957 1.93826 1.91802 1.91777 1.91851 -0.02581 3.08627 -0.01383 -2.11538 2.08362 -0.70436 2.47092 -3.01172 1.17810 -0.95673 1.21173 -2.03223 1.06468 -1.07405 3.13000 -3.08729 0.04271 -1.09702 3.11484 1.04384 3.13537 0.02425 0.05642 -3.05469 3.13429 -0.04229 -0.09142 3.01519 3.05751 -0.06036 -0.00621 -3.12408 -3.09566 0.01930 0.01313 3.12809 -0.11203 3.13448 3.06086 0.02419 -3.07470 -1.00870 1.14029 0.04600 2.11200 -2.02220 0.10368 -3.02660 -3.13844 0.01447 3.12133 -0.03258 0.00719 3.13647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000036 0.008680 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.642861e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 14 14 14 15 15 15 16 16 16 7 10 8 14 11 15 13 16 9 7 8 9 12 11 10 17 18 13 13 19 20 21 22 23 24 25 26 27 28 1.4036 1.4846 1.3897 1.4833 1.4012 1.4794 1.3885 1.4688 1.2674 1.4261 1.4356 1.4685 1.3969 1.4213 1.5455 1.1031 1.1038 1.437 1.4191 1.0912 1.1 1.1026 1.1058 1.1069 1.1035 1.1005 1.1067 1.0991 1.1063 -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 = 0.0002|-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 = 0.0|-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 7 8 11 13 7 7 8 1 1 6 2 2 6 5 5 6 1 1 1 9 9 17 3 3 8 7 7 13 4 4 11 2 2 2 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 14 15 16 8 9 9 6 12 12 6 11 11 6 10 10 9 17 18 17 18 18 8 13 13 13 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.4416 119.3158 115.9327 117.6664 117.8864 107.3208 134.6599 113.7415 121.7101 124.5248 125.8233 114.9438 119.207 131.9823 122.4044 105.5996 106.7742 108.4661 108.7092 111.595 111.3014 109.8672 121.9423 117.6154 120.1775 116.7023 120.2373 123.0416 114.9537 123.5982 121.4445 104.3935 110.6478 109.6102 111.4109 109.9626 110.6401 110.3114 110.6043 105.0447 110.4839 109.8515 110.418 111.1554 104.8199 111.0543 109.8977 109.8827 109.9239 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-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 10 10 7 7 7 14 14 8 8 8 15 15 11 11 11 16 16 13 13 13 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 2 2 6 6 5 5 5 6 6 6 3 3 8 8 7 7 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 10 10 10 8 8 14 14 14 11 11 15 15 15 13 13 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 6 12 9 17 18 6 11 20 21 22 8 13 23 24 25 11 12 26 27 28 1 12 1 12 2 11 2 11 5 10 5 10 13 19 13 19 3 13 3 13 1 17 18 1 17 18 4 12 4 12 4 11 4 -1.4769 176.8309 -0.821 -121.2137 119.3556 -40.1267 141.7524 -172.5406 67.495 -54.791 69.2619 -116.6428 61.0 -61.5343 179.3228 -176.8921 2.4279 -62.8346 178.4876 59.8306 179.6778 1.4251 3.2596 -174.9931 179.4688 -2.4832 -5.341 172.707 175.1436 -3.5 -0.404 -179.0476 -177.3641 1.109 0.7557 179.2288 -6.3644 179.6883 175.381 1.4338 -176.1265 -57.7602 65.3762 2.6792 121.0455 -115.8181 5.9523 -173.3838 -179.8434 0.8205 178.8387 -1.884 0.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.824702 0.000000 5.503231 2.634979 0.000000 4.848318 4.618507 2.635013 0.000000 3.565526 3.434445 5.664663 6.604075 0.000000 2.342012 2.487305 3.703031 4.183825 2.435521 0.000000 1.375348 3.723286 4.131546 3.654790 3.518455 1.430108 0.000000 3.631348 1.348440 2.432646 3.651887 3.262745 1.408777 2.425323 0.000000 2.416302 3.282101 5.058546 5.608008 1.206847 1.454011 2.328776 2.644348 0.000000 1.471511 4.689408 6.040752 5.949501 2.418199 2.382390 2.296566 3.785748 1.544591 0.000000 4.127431 2.302113 1.382747 2.323907 4.639239 2.440234 2.755163 1.424499 3.865762 4.713635 0.000000 2.404414 4.219437 3.708285 2.455199 4.827429 2.500119 1.382416 2.882649 3.668323 3.621320 2.466221 0.000000 3.653965 3.626101 2.408856 1.357805 5.261251 2.832579 2.369495 2.470864 4.250764 4.642938 1.416343 1.411979 0.000000 5.193116 1.455367 4.079307 5.993836 2.709070 2.968177 4.387909 2.430362 3.087111 4.630012 3.673165 5.214801 4.891640 0.000000 6.324787 3.046395 1.455971 3.383497 6.217260 4.460883 4.980883 3.169708 5.728278 6.786761 2.372680 4.593628 3.325272 4.382614 0.000000 5.151023 5.967596 4.082993 1.454308 7.542757 5.115803 4.226887 4.878045 6.442198 6.460441 3.670772 2.850216 2.410798 7.286849 4.771044 0.000000 2.065939 5.338851 6.755748 6.584441 2.838884 3.137069 3.012413 4.496779 2.225034 1.100451 5.421368 4.252294 5.312984 5.188299 7.334774 7.028870 0.000000 2.066595 5.336512 6.696153 6.587935 2.843363 3.130901 3.007854 4.485634 2.224009 1.100732 5.405988 4.250947 5.308846 5.175298 7.579949 7.027787 1.812673 0.000000 2.667746 5.301514 4.599517 2.784490 5.666712 3.471497 2.150730 3.964412 4.469882 4.086311 3.461311 1.082210 2.197312 6.277239 5.454997 2.591958 4.612949 4.614654 0.000000 6.272015 1.986958 4.352201 6.579972 3.708975 4.006095 5.403564 3.245575 4.179425 5.723431 4.278114 6.116342 5.611817 1.096389 4.461009 7.948477 6.259767 6.244138 7.193978 0.000000 5.003653 2.101686 4.656749 6.318719 2.305317 2.974785 4.359670 2.765991 2.815346 4.305686 4.071758 5.307939 5.156611 1.095091 4.778886 7.542409 4.648765 4.973270 6.328938 1.817162 0.000000 4.989046 2.103536 4.554882 6.297108 2.335149 2.959236 4.339030 2.738884 2.818331 4.301009 4.033760 5.283845 5.129280 1.095205 5.133699 7.513529 4.985025 4.629733 6.305214 1.813610 1.803936 0.000000 6.284306 3.775950 2.100107 3.041925 6.624595 4.709784 4.981555 3.609991 6.014354 6.898703 2.655808 4.417203 3.194501 5.105952 1.091519 4.274801 7.346414 7.764876 5.144508 5.304321 5.328890 5.874380 0.000000 6.290590 2.489093 2.094656 4.195268 5.641098 4.240164 5.016242 2.954906 5.327778 6.527523 2.668960 4.918228 3.832273 3.632531 1.093553 5.593620 7.005114 7.354805 5.869259 3.621305 3.937418 4.522616 1.810922 0.000000 7.307647 3.767899 1.991686 3.964061 7.103534 5.412596 5.945223 4.064050 6.672538 7.772462 3.231408 5.488056 4.141503 5.041667 1.095120 5.301324 8.369770 8.511772 6.308545 4.927961 5.562169 5.761778 1.806737 1.807824 0.000000 4.937350 6.268870 4.645657 2.100962 7.546648 5.179704 4.167692 5.118600 6.416672 6.289874 4.050868 2.837375 2.735522 7.521805 5.141704 1.093436 6.702075 6.939496 2.384325 8.244846 7.621312 7.802242 4.485941 5.857171 5.799897 0.000000 6.239022 6.592328 4.393298 1.986666 8.482615 6.047180 5.265505 5.632747 7.420495 7.525018 4.306392 3.904293 3.240506 7.978836 4.937258 1.098674 8.096807 8.097364 3.689508 8.538091 8.291042 8.263340 4.390363 5.882246 5.272100 1.809533 0.000000 4.950747 6.254878 4.540251 2.100878 7.548248 5.175442 4.171312 5.100799 6.418491 6.299225 4.018806 2.844178 2.722523 7.502744 5.466981 1.093923 6.953699 6.709131 2.408660 8.219945 7.815842 7.571774 5.125859 6.254077 5.981160 1.815312 1.807422 0.000000 0.7461104 0.4633772 0.2926731 -9.99295 -9.98011 -9.97892 -9.97783 -9.96104 -9.95799 -9.94814 -9.93651 -9.92541 -9.91655 -9.90806 -1.00842 -1.00300 -0.99707 -0.97998 -0.95170 -0.78893 -0.72363 -0.70447 -0.68793 -0.65452 -0.64263 -0.61365 -0.56299 -0.54862 -0.51704 -0.49036 -0.47756 -0.45990 -0.45695 -0.45250 -0.43447 -0.42321 -0.41932 -0.40616 -0.39755 -0.39341 -0.38994 -0.38135 -0.36427 -0.35713 -0.35427 -0.34972 -0.32671 -0.31935 -0.31459 -0.29992 -0.29010 -0.27709 -0.23696 -0.21593 -0.20831 -0.20216 -0.18127 -0.07923 -0.02722 0.01205 0.02708 0.03913 0.05504 0.07359 0.08213 0.10147 0.10193 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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 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 -18.80658 -18.80591 -18.79991 -18.76448 -18.75096 -9.99295 -9.98011 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85932 0.94951 0.89519 0.97347 1.16146 1.30003 0.15766 0.35472 0.45836 1.13224 0.85941 0.94216 0.88463 1.13473 1.04125 1.28820 0.28719 0.20877 0.45582 1.13229 0.85943 0.94119 0.90736 1.16944 1.18731 1.09082 0.31120 0.31685 0.33269 1.13228 0.85936 0.94651 0.88629 1.07463 1.08760 1.28974 0.25104 0.22845 0.45887 1.13240 0.85925 0.96833 0.84566 1.22552 1.19356 1.00404 0.33163 0.28888 0.34965 1.17412 0.81393 0.73408 0.44598 0.90575 0.89718 0.89129 0.01039 -0.08721 0.29783 1.17442 0.81370 0.77566 0.34881 0.87355 0.87314 0.80217 -0.08671 -0.03747 0.16319 1.17437 0.81378 0.77481 0.28429 0.95694 0.79183 0.81335 0.01275 -0.00445 0.17837 1.17449 0.81379 0.78733 0.25803 0.91484 0.89031 0.72380 0.09617 0.05697 0.16794 1.17439 0.81396 0.75065 0.66390 0.78537 0.84500 0.97610 0.09016 0.09484 0.23340 1.17423 0.81392 0.75116 0.34905 0.84693 0.85583 0.89301 0.08074 0.03574 0.21969 1.17414 0.81413 0.73441 0.53717 0.89459 0.93792 0.87006 0.13596 0.16696 0.29415 1.17441 0.81385 0.77834 0.30381 0.79243 0.95896 0.80108 -0.01915 -0.08602 0.20259 1.17436 0.81419 0.75717 0.68407 0.75022 0.90766 0.98239 0.07165 0.16323 0.20352 1.17435 0.81426 0.75124 0.67725 0.93280 0.92266 0.78978 0.17565 0.17055 0.11452 1.17433 0.81425 0.75253 0.68624 0.95420 0.72291 0.97293 0.21118 0.06722 0.17902 0.50932 0.23425 0.50908 0.23379 0.51337 0.21228 0.51653 0.26098 0.51361 0.24148 0.51376 0.24009 0.51936 0.26130 0.51611 0.24619 0.51693 0.25354 0.51656 0.25631 0.51304 0.23702 0.51581 0.25292 -1.2876 2.2885 1.1918 2.8837 -89.7008 -83.6699 -91.8416 -5.1872 -4.2107 -4.0314 -1.2967 4.7342 -3.4375 -5.1872 -4.2107 -4.0314 1.9598 -11.0755 -45.3597 -11.2638 48.1713 -14.0234 18.8217 1.2940 -12.0477 16.0382 -2649.4164 -1652.5206 -208.6697 121.2711 -140.4034 -36.7958 72.8910 -92.4166 103.4387 -627.8893 -470.6884 -321.5185 19.8220 -28.6551 24.6515 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 0 212.1146999999999 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883867 0.000000 5.594655 2.753028 0.000000 4.912325 4.749399 2.675466 0.000000 3.638637 3.421679 5.763221 6.702814 0.000000 2.369789 2.515404 3.761923 4.229190 2.500566 0.000000 1.403633 3.768535 4.192923 3.702067 3.579069 1.426133 0.000000 3.689341 1.389673 2.468014 3.698700 3.326294 1.435556 2.451489 0.000000 2.432486 3.283735 5.130838 5.662286 1.267388 1.468544 2.331852 2.679758 0.000000 1.484633 4.707100 6.122681 6.012261 2.468618 2.401199 2.313862 3.829940 1.545473 0.000000 4.197127 2.370110 1.401233 2.382476 4.699721 2.464216 2.796752 1.421346 3.898125 4.764598 0.000000 2.445938 4.277034 3.739540 2.474306 4.893205 2.498648 1.396874 2.891833 3.681546 3.655475 2.491201 0.000000 3.707161 3.703073 2.427958 1.388474 5.327866 2.844372 2.397172 2.477588 4.274792 4.685148 1.436960 1.419054 0.000000 5.303995 1.483251 4.043613 5.996611 3.020462 3.076367 4.445229 2.479855 3.297763 4.786060 3.650274 5.220947 4.875997 0.000000 6.453637 3.000530 1.479370 3.668509 6.142046 4.489405 5.093609 3.151076 5.706392 6.830540 2.442345 4.758034 3.503948 4.363877 0.000000 5.182703 6.093130 4.139197 1.468836 7.627708 5.143274 4.252644 4.920442 6.475307 6.497388 3.733523 2.858701 2.445252 7.276781 5.095560 0.000000 2.111485 5.358869 6.827338 6.653818 2.818910 3.170868 3.057076 4.547937 2.204572 1.103081 5.472731 4.310058 5.364268 5.483906 7.374943 7.079659 0.000000 2.115146 5.309616 6.799247 6.697461 2.859994 3.131661 3.047121 4.513567 2.201432 1.103809 5.473221 4.329415 5.389648 5.135428 7.620464 7.122790 1.806311 0.000000 2.695976 5.368213 4.635587 2.792850 5.736253 3.474552 2.162660 3.982553 4.483709 4.117995 3.495719 1.091181 2.212005 6.285309 5.655830 2.580046 4.671606 4.708531 0.000000 6.379826 2.054550 4.414341 6.672560 3.879912 4.110265 5.482089 3.332137 4.319809 5.834915 4.331007 6.173609 5.669847 1.099997 4.471212 8.029055 6.469639 6.186834 7.253683 0.000000 4.973927 2.137541 4.838419 6.528495 2.079109 2.961189 4.363589 2.844426 2.688000 4.185646 4.204708 5.374432 5.286623 1.102583 5.108336 7.722050 4.764713 4.512270 6.398109 1.819666 0.000000 5.270975 2.126954 4.165411 5.951110 3.432126 3.231148 4.440248 2.742833 3.526965 4.849686 3.765664 5.160601 4.863705 1.105848 4.798088 7.159833 5.704485 5.011204 6.174761 1.806512 1.816089 0.000000 6.423408 3.660703 2.133226 3.497817 6.436155 4.704032 5.115234 3.554017 5.917644 6.903300 2.744025 4.663338 3.470235 5.109223 1.106917 4.797897 7.324459 7.793052 5.453980 5.303544 5.702859 5.618232 0.000000 6.429401 2.362911 2.134302 4.492318 5.512076 4.267962 5.141767 2.930862 5.284919 6.563714 2.750800 5.104567 4.028324 3.632729 1.103504 5.933635 7.063487 7.343804 6.094783 3.609283 4.328770 4.255468 1.816009 0.000000 7.458361 3.813580 2.060290 4.209837 7.108809 5.487474 6.076238 4.104266 6.714050 7.859998 3.324107 5.645434 4.305335 5.031748 1.100489 5.590020 8.444345 8.605078 6.493683 4.968502 5.887128 5.381147 1.806562 1.810006 0.000000 4.947224 6.412016 4.714344 2.134368 7.605639 5.209117 4.188942 5.177016 6.431150 6.302304 4.126921 2.849195 2.780893 7.630277 5.493886 1.106680 6.730398 7.008216 2.359519 8.422780 7.945875 7.621756 5.014279 6.260876 6.105455 0.000000 6.279709 6.791682 4.521196 2.047312 8.608296 6.116522 5.314657 5.731369 7.490072 7.580051 4.428060 3.929786 3.314847 8.021019 5.365430 1.099141 8.159714 8.206970 3.673164 8.686964 8.554934 7.901842 5.036369 6.321536 5.669214 1.805778 0.000000 4.962182 6.354675 4.612780 2.132788 7.639611 5.182987 4.176062 5.127374 6.444722 6.325521 4.080436 2.838491 2.758067 7.378932 5.767322 1.106256 6.996460 6.799170 2.383378 8.200192 7.802441 7.111320 5.622906 6.538368 6.266561 1.811431 1.805720 0.000000 0.6986709 0.4571411 0.2873927 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.209177609645 -801.276166048262 -0.066988438617 -801.339781012462 -0.063614964200 -800.964155959078 0.375625053383 -801.393100247754 -0.428944288676 -801.424098218532 -0.030997970778 -801.424893429014 -0.000795210481 -801.424908097985 -0.000014668971 -801.424919167537 -0.000011069552 -801.424986866375 -0.000067698838 -801.424986967053 -0.000000100678 -801.424987077828 -0.000000110775 -801.424987149171 -0.000000071343 -801.424987170624 -0.000000021452 -801.424987171339 -0.000000000716 -801.424987171379 -0.000000000039 -801.424987171413 -0.000000000035 -801.424987171383 0.000000000030 -801.424987171 18 7.988175001053e+02 -4.155909786616e+03 1.415928830339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06575835e-01 9.00377761e-01 4.68880640e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005341533 0.016108935 -0.000355454 -0.003004143 -0.016006832 0.000370432 -0.002171142 0.000229454 -0.007874369 -0.014937646 -0.000469940 -0.001678363 0.062156414 -0.060101444 0.012444503 -0.002027041 0.011331853 -0.000606549 -0.000418152 -0.009578107 0.000202148 -0.024085395 0.012750836 -0.002329663 -0.037039063 0.061504683 -0.008716674 -0.001065748 0.010313052 -0.001160132 0.015446478 0.003751189 -0.003942106 -0.005859822 0.001104567 -0.000648586 0.012540813 -0.005836308 0.001550410 -0.005193800 -0.013108008 -0.000157810 -0.005678985 -0.008308011 -0.009038353 -0.011151896 -0.009347367 -0.001005461 0.004738399 -0.004041061 0.001352761 0.004768568 -0.004051908 0.000483994 0.000006530 0.006257968 -0.000053188 0.006147700 -0.005196293 0.000987883 0.003589732 -0.002029443 0.001197747 0.003449577 -0.001787665 -0.000331862 -0.004725453 0.004726194 0.007216714 0.002708762 -0.004760954 0.006011532 -0.005077963 -0.005028262 0.007093691 0.000912155 0.007292772 0.004616602 -0.001488538 0.008280442 -0.000722496 0.002118128 0.005999660 -0.004907351 0.062156414 0.014047525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.442432352594 -801.442464921368 -0.000032568774 -801.442463934892 0.000000986476 -801.442465316360 -0.000001381467 -801.442465331843 -0.000000015483 -801.442465367737 -0.000000035894 -801.442465369851 -0.000000002114 -801.442465369910 -0.000000000058 -801.442465369926 -0.000000000017 -801.442465369924 0.000000000002 -801.442465370 10 7.978433478423e+02 -4.120114292542e+03 1.398628927593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.812903 -18.810421 -18.795826 -18.773160 -18.755905 -9.997037 -9.989067 -9.985192 -9.984489 -9.967375 -9.963343 -9.962133 -9.936504 -9.931619 -9.926396 -9.918665 -0.999027 -0.990952 -0.974314 -0.947611 -0.943447 -0.789267 -0.722082 -0.702478 -0.682545 -0.653121 -0.640490 -0.613590 -0.564846 -0.548153 -0.519575 -0.489034 -0.474968 -0.458639 -0.451291 -0.447954 -0.428401 -0.421552 -0.411332 -0.404849 -0.396144 -0.391495 -0.388254 -0.379555 -0.368692 -0.356634 -0.352913 -0.336361 -0.330168 -0.320021 -0.307935 -0.301102 -0.289085 -0.263085 -0.241275 -0.224793 -0.214381 -0.206347 -0.186282 -0.090845 -0.035873 -0.003198 0.015381 0.031275 0.045711 0.063755 0.079307 0.091861 0.100509 0.106685 0.119837 0.134177 0.140646 0.145811 0.157840 0.158996 0.162241 0.172215 0.179235 0.183828 0.185932 0.188011 0.192227 0.202949 0.216026 0.217188 0.225906 0.230096 0.237067 0.252233 0.256233 0.267841 0.272355 0.273860 0.288455 0.295041 0.299290 0.307883 0.312913 0.317120 0.329602 0.332437 0.352777 0.355902 0.366936 0.377670 0.392091 0.399796 0.404071 0.416158 0.426698 0.441539 0.453026 0.469522 0.481741 0.500609 0.517038 0.549796 0.558550 0.568142 0.579849 0.588475 0.620409 0.630762 0.673264 0.694744 0.721888 0.743871 0.779599 0.787192 0.794900 0.801100 0.820777 0.829126 0.840627 0.863795 0.877562 0.880174 0.888641 0.909994 0.947469 0.957048 0.966593 0.992970 1.033606 1.040733 1.058575 1.065730 1.074736 1.087326 1.103442 1.107547 1.109768 1.124246 1.153256 1.156044 1.180761 1.193389 1.195936 1.219575 1.260500 1.298866 1.370600 1.672716 1.709426 1.747640 1.788235 1.822310 22.249616 22.501755 22.512961 22.526045 22.533317 22.542418 22.554030 22.602423 22.682344 22.698192 22.779991 41.506846 41.551658 41.554872 41.563296 41.577931 29.116362 29.116036 29.116635 29.117322 29.117188 15.955735 15.956200 15.955957 15.953663 15.956065 15.954980 15.958042 15.957876 15.958577 15.951591 15.952932 2.429421 2.512882 2.512449 2.658788 2.625028 1.691063 1.792126 1.771882 1.781912 1.646814 1.654976 1.681040 1.706772 1.728734 1.648303 1.611041 1.680166 1.806179 1.622971 1.137401 1.219483 1.771284 1.297036 1.616418 1.433846 1.319209 1.403553 1.373516 1.277409 1.289129 1.926581 1.747952 2.225057 1.523558 1.739381 2.131577 2.084507 2.150079 2.159950 2.231687 1.829003 2.338752 2.037598 1.986240 1.814696 1.940766 2.087497 2.097678 1.992753 2.001430 1.165443 1.876815 1.466314 1.721558 1.606841 1.470774 1.582859 1.634561 1.257696 1.494924 1.783066 1.823507 1.204332 1.343923 1.461161 1.727225 1.581561 1.425316 1.464229 2.045158 1.392225 1.732223 1.524772 1.154060 1.788562 1.718358 1.786543 2.054156 1.589476 1.977796 1.697870 1.593882 2.092735 2.069486 1.957915 1.473378 2.236297 1.908431 1.630814 1.777534 2.245750 2.710238 1.588903 2.743876 1.977303 1.818056 2.210206 1.776832 1.664258 2.047132 2.156545 2.491125 2.170464 1.870320 2.700091 2.268530 2.287020 2.100806 2.831890 2.563654 2.642374 2.619787 2.537486 2.557515 2.645733 2.598754 2.676584 2.825420 2.643778 2.802865 2.705283 2.886631 2.763796 2.925120 2.708666 2.747688 2.714869 2.837141 2.705881 2.517630 2.725708 2.792140 2.668005 2.624498 2.726934 2.785658 2.991118 2.902743 2.852016 2.873356 2.872216 2.768606 2.872793 2.826054 2.896975 2.884167 2.910747 5.208989 5.281375 5.455731 5.450930 5.464382 57.411111 57.390595 57.414420 57.392820 57.392966 57.398572 57.403843 57.398802 57.393018 57.399924 57.384664 105.844920 105.842823 105.841327 105.840854 105.839856 7.978433478423D+02 PT3047.400S 2018-02-21T07:34:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.242050 -0.234397 -0.248563 -0.214770 -0.198920 -0.083340 0.299553 0.203971 0.116315 -0.427775 -0.020289 -0.559490 0.279702 -0.508449 -0.523056 -0.534805 0.256431 0.257134 0.274354 0.222481 0.244904 0.246152 0.219342 0.237696 0.229531 0.227131 0.249938 0.231270 0.00000 -9.99704 -9.98907 -9.98519 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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 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 -18.81290 -18.81042 -18.79583 -18.77316 -18.75591 -9.99704 -9.98907 -9.98519 -9.98449 -9.96738 -9.96334 -9.96213 -9.93650 -9.93162 -9.92640 -9.91867 -0.99903 -0.99095 -0.97431 -0.94761 -0.94345 -0.78927 -0.72208 -0.70248 -0.68254 -0.65312 -0.64049 -0.61359 -0.56485 -0.54815 -0.51957 -0.48903 -0.47497 -0.45864 -0.45129 -0.44795 -0.42840 -0.42155 -0.41133 -0.40485 -0.39614 -0.39149 -0.38825 -0.37956 -0.36869 -0.35663 -0.35291 -0.33636 -0.33017 -0.32002 -0.30794 -0.30110 -0.28909 -0.26309 -0.24128 -0.22479 -0.21438 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85927 0.95309 0.90601 0.97107 1.15046 1.28898 0.17888 0.35853 0.45013 1.13230 0.85942 0.94097 0.90253 1.16876 1.01705 1.24960 0.33541 0.22578 0.44646 1.13232 0.85942 0.94248 0.90935 1.16804 1.16514 1.09596 0.33335 0.31147 0.34110 1.13235 0.85932 0.94980 0.89788 1.06911 1.08103 1.27548 0.26809 0.23572 0.44929 1.13253 0.85916 0.97359 0.87005 1.20464 1.16178 1.00391 0.36059 0.32021 0.35567 1.17419 0.81394 0.73676 0.45830 0.89940 0.89305 0.87275 -0.00839 -0.10870 0.26373 1.17445 0.81372 0.77290 0.38197 0.86218 0.86540 0.80469 -0.06695 -0.04430 0.16498 1.17443 0.81384 0.76855 0.33763 0.93648 0.77966 0.81499 -0.00382 0.00153 0.18890 1.17458 0.81383 0.78543 0.30969 0.88820 0.86999 0.72271 0.09466 0.06613 0.16980 1.17440 0.81402 0.74898 0.65989 0.80283 0.83705 0.96071 0.09515 0.09418 0.22239 1.17430 0.81395 0.75386 0.36798 0.84430 0.84512 0.87872 0.08796 -0.00071 0.22172 1.17418 0.81413 0.73594 0.54748 0.88725 0.93426 0.86050 0.13833 0.16077 0.28747 1.17447 0.81388 0.77634 0.34426 0.78279 0.93994 0.80057 -0.01277 -0.08114 0.19599 1.17437 0.81427 0.74903 0.70785 0.80271 0.89475 0.93117 0.11460 0.16701 0.17698 1.17438 0.81430 0.74852 0.69032 0.95377 0.89630 0.77377 0.18780 0.16609 0.11290 1.17435 0.81430 0.74953 0.69229 0.96177 0.72001 0.95391 0.21980 0.07109 0.17776 0.50712 0.23335 0.50697 0.23730 0.50930 0.21907 0.51392 0.25576 0.50237 0.20308 0.51205 0.27014 0.51312 0.27270 0.50965 0.23640 0.51431 0.25564 0.51146 0.26316 0.51225 0.23548 0.51113 0.25994 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 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.248812 -0.278282 -0.258629 -0.218061 -0.242126 0.004982 0.270977 0.187817 0.104976 -0.409605 0.012788 -0.540311 0.265662 -0.532755 -0.518161 -0.534806 0.259531 0.255730 0.271624 0.230324 0.294550 0.217808 0.214179 0.253957 0.230052 0.225385 0.252273 0.228934 0.00000 -5.70012310e-01 9.30286811e-01 -1.85430123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4488 2.3646 -0.4713 2.8129 -90.6539 -81.8669 -93.2510 -4.5419 -6.1150 -1.0914 -2.0633 6.7237 -4.6604 -4.5419 -6.1150 -1.0914 14.6291 -19.3574 -70.6887 -14.5410 45.4285 -30.1905 8.8475 3.5938 -26.8225 28.1264 -2626.0467 -1689.9203 -304.1857 98.0351 -195.9863 -59.4821 103.8416 -142.7962 136.0783 -616.2218 -493.0566 -348.5979 26.5992 -41.7259 34.2522 0 -801.4424654 3.784E-9 5.867E-5 -1.5340126,4.998926,-3.4649134,-3.3768045,-4.5463543,-0.8114523 C01 [X(C11H12O5)] -0.5700123 0.9302868 -0.1854301 @ 0.000100742 0.000032939 0.000020910 -0.000039140 0.000045583 0.000074723 -0.000016880 -0.000083446 -0.000031721 -0.000044108 0.000043624 -0.000004899 0.000072717 -0.000178204 0.000057249 0.000135702 -0.000048498 0.000043975 -0.000154725 -0.000066431 -0.000003001 -0.000025195 -0.000066400 -0.000032101 -0.000155195 0.000195981 -0.000153291 -0.000083285 -0.000045707 0.000028009 0.000019692 0.000121935 -0.000008786 0.000002829 0.000049398 -0.000010201 0.000055464 -0.000042178 0.000021469 0.000043037 0.000085438 -0.000109384 0.000000228 0.000070103 0.000019785 0.000031508 -0.000036922 0.000004062 0.000020461 0.000017805 -0.000008680 0.000020281 -0.000006845 0.000005063 0.000010367 -0.000001758 0.000000479 0.000033792 -0.000017452 0.000021676 0.000002806 -0.000040038 0.000047552 -0.000040466 -0.000024154 0.000026985 0.000004466 -0.000005751 -0.000009429 0.000005956 -0.000011557 -0.000003972 -0.000001286 -0.000008760 0.000007498 0.000000412 0.000004648 -0.000003041 -0.000002319 0.000012887 -0.000003703 0.000002141 0.000003760 0.000002775 212.1146999999999 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000259231 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13195.inp" -scrdir="/scratch/" chk=000259231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259231 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000242 0.000062 0.008319 0.002609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.1995625422 184 432 184 59 59 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 28 28 28 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 0 212.1146999999999 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883867 0.000000 5.594654 2.753028 0.000000 4.912326 4.749399 2.675466 0.000000 3.638637 3.421678 5.763220 6.702814 0.000000 2.369789 2.515404 3.761922 4.229190 2.500566 0.000000 1.403633 3.768536 4.192922 3.702068 3.579069 1.426132 0.000000 3.689341 1.389674 2.468013 3.698700 3.326294 1.435556 2.451489 0.000000 2.432486 3.283735 5.130837 5.662286 1.267388 1.468544 2.331852 2.679758 0.000000 1.484633 4.707101 6.122681 6.012261 2.468618 2.401199 2.313862 3.829940 1.545473 0.000000 4.197128 2.370111 1.401232 2.382476 4.699721 2.464216 2.796752 1.421346 3.898125 4.764599 0.000000 2.445938 4.277035 3.739539 2.474307 4.893204 2.498647 1.396874 2.891832 3.681545 3.655475 2.491200 0.000000 3.707161 3.703074 2.427957 1.388474 5.327866 2.844372 2.397172 2.477588 4.274792 4.685149 1.436960 1.419055 0.000000 5.303995 1.483250 4.043613 5.996611 3.020462 3.076367 4.445229 2.479855 3.297763 4.786060 3.650274 5.220947 4.875997 0.000000 6.453637 3.000530 1.479370 3.668509 6.142046 4.489405 5.093609 3.151076 5.706392 6.830540 2.442345 4.758034 3.503948 4.363877 0.000000 5.182703 6.093130 4.139197 1.468836 7.627707 5.143273 4.252643 4.920442 6.475307 6.497387 3.733522 2.858702 2.445252 7.276781 5.095561 0.000000 2.111485 5.358869 6.827337 6.653818 2.818910 3.170868 3.057076 4.547937 2.204572 1.103081 5.472731 4.310058 5.364269 5.483906 7.374943 7.079659 0.000000 2.115146 5.309616 6.799247 6.697461 2.859995 3.131661 3.047122 4.513567 2.201433 1.103809 5.473222 4.329415 5.389649 5.135429 7.620464 7.122790 1.806311 0.000000 2.695976 5.368213 4.635587 2.792850 5.736253 3.474551 2.162659 3.982553 4.483709 4.117994 3.495718 1.091181 2.212005 6.285309 5.655831 2.580046 4.671607 4.708532 0.000000 6.379826 2.054549 4.414340 6.672560 3.879911 4.110266 5.482090 3.332137 4.319809 5.834915 4.331007 6.173608 5.669847 1.099997 4.471212 8.029055 6.469639 6.186834 7.253683 0.000000 4.973927 2.137540 4.838418 6.528495 2.079109 2.961190 4.363589 2.844426 2.688000 4.185646 4.204709 5.374432 5.286623 1.102583 5.108335 7.722050 4.764714 4.512270 6.398109 1.819665 0.000000 5.270976 2.126954 4.165411 5.951110 3.432126 3.231149 4.440248 2.742833 3.526965 4.849686 3.765665 5.160601 4.863706 1.105848 4.798088 7.159833 5.704485 5.011204 6.174761 1.806512 1.816089 0.000000 6.423408 3.660703 2.133226 3.497817 6.436155 4.704031 5.115234 3.554017 5.917644 6.903300 2.744025 4.663338 3.470235 5.109223 1.106917 4.797897 7.324458 7.793052 5.453980 5.303543 5.702859 5.618233 0.000000 6.429401 2.362911 2.134301 4.492318 5.512076 4.267962 5.141767 2.930862 5.284919 6.563715 2.750800 5.104567 4.028324 3.632729 1.103503 5.933635 7.063486 7.343804 6.094783 3.609284 4.328770 4.255468 1.816009 0.000000 7.458362 3.813581 2.060291 4.209838 7.108808 5.487474 6.076239 4.104266 6.714050 7.859998 3.324107 5.645434 4.305335 5.031748 1.100489 5.590021 8.444345 8.605079 6.493683 4.968502 5.887128 5.381148 1.806562 1.810005 0.000000 4.947224 6.412016 4.714344 2.134368 7.605639 5.209116 4.188941 5.177015 6.431149 6.302303 4.126920 2.849195 2.780892 7.630277 5.493886 1.106679 6.730399 7.008216 2.359519 8.422780 7.945874 7.621756 5.014279 6.260875 6.105456 0.000000 6.279709 6.791682 4.521196 2.047312 8.608296 6.116521 5.314656 5.731368 7.490071 7.580051 4.428059 3.929786 3.314847 8.021019 5.365430 1.099141 8.159714 8.206970 3.673164 8.686963 8.554934 7.901842 5.036369 6.321535 5.669214 1.805778 0.000000 4.962182 6.354676 4.612780 2.132788 7.639611 5.182987 4.176062 5.127374 6.444723 6.325521 4.080436 2.838492 2.758067 7.378932 5.767322 1.106256 6.996461 6.799171 2.383378 8.200192 7.802442 7.111320 5.622907 6.538368 6.266562 1.811431 1.805719 0.000000 C11H12O5 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 0 212.1146999999999 AuxInfo=1/0/N:16,15,14,12,10,9,7,13,6,11,8,5,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOOOO1C3C3C3C3CC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s5s6;s1s9;s3s8;s7;s4s11s12;s2;s3;s4;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986709 0.4571411 0.2873927 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.233442814759 -801.291831052777 -0.058388238018 -801.338326465524 -0.046495412747 -801.006939026698 0.331387438826 -801.415661208376 -0.408722181678 -801.441125585946 -0.025464377570 -801.442474959503 -0.001349373557 -801.442489813137 -0.000014853634 -801.442497318436 -0.000007505300 -801.442498583296 -0.000001264860 -801.442477495345 0.000021087951 -801.442477806651 -0.000000311306 -801.442477649498 0.000000157153 -801.442477848127 -0.000000198628 -801.442477853283 -0.000000005156 -801.442477853512 -0.000000000229 -801.442477853584 -0.000000000072 -801.442477853597 -0.000000000013 -801.442477854 18 7.978433288429e+02 -4.120114327222e+03 1.398628957983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 6.23D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.55D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.14D+00 8.83D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 6.89D-04 2.17D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 8.47D-08 3.33D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.14D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 3.75D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.470 -5.526 161.446 -1.408 -0.502 76.082 429.334 -30.538 316.046 -15.502 2.200 120.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.500S 2018-02-21T07:40:47.000+01:00 -18.81289 -18.81043 -18.79583 -18.77316 -18.75590 -9.99703 -9.98907 -9.98519 -9.98450 -9.96737 -9.96334 -9.96214 -9.93650 -9.93162 -9.92640 -9.91867 -0.99902 -0.99095 -0.97432 -0.94761 -0.94345 -0.78927 -0.72208 -0.70248 -0.68254 -0.65312 -0.64049 -0.61359 -0.56485 -0.54816 -0.51957 -0.48903 -0.47497 -0.45864 -0.45129 -0.44795 -0.42840 -0.42155 -0.41133 -0.40485 -0.39614 -0.39150 -0.38825 -0.37955 -0.36869 -0.35664 -0.35291 -0.33636 -0.33016 -0.32002 -0.30793 -0.30110 -0.28909 -0.26309 -0.24127 -0.22479 -0.21438 -0.20635 -0.18628 -0.09084 -0.03587 -0.00319 0.01537 0.03127 0.04571 0.06376 0.07931 0.09186 0.10051 0.10668 0.11982 0.13418 0.14065 0.14581 0.15784 0.15899 0.16224 0.17223 0.17926 0.18384 0.18593 0.18802 0.19223 0.20295 0.21604 0.21719 0.22592 0.23010 0.23707 0.25226 0.25623 0.26782 0.27234 0.27387 0.28846 0.29505 0.29926 0.30791 0.31294 0.31711 0.32961 0.33250 0.35281 0.35589 0.36697 0.37769 0.39211 0.39979 0.40416 0.41618 0.42666 0.44157 0.45304 0.46956 0.48169 0.50060 0.51705 0.54981 0.55853 0.56816 0.57987 0.58850 0.62045 0.63075 0.67327 0.69472 0.72189 0.74389 0.77961 0.78720 0.79494 0.80110 0.82079 0.82913 0.84063 0.86381 0.87759 0.88017 0.88863 0.90999 0.94747 0.95706 0.96661 0.99296 1.03361 1.04074 1.05858 1.06576 1.07473 1.08736 1.10344 1.10761 1.10969 1.12431 1.15321 1.15608 1.18070 1.19339 1.19598 1.21958 1.26051 1.29889 1.37062 1.67273 1.70943 1.74763 1.78824 1.82227 22.24962 22.50175 22.51296 22.52605 22.53332 22.54242 22.55403 22.60243 22.68234 22.69819 22.77999 41.50685 41.55166 41.55487 41.56330 41.57793 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 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.248814 -0.278306 -0.258631 -0.218035 -0.242138 0.004973 0.270843 0.187766 0.104953 -0.409472 0.012790 -0.540231 0.265700 -0.532692 -0.518123 -0.534822 0.259476 0.255704 0.271630 0.230303 0.294560 0.217801 0.214186 0.253931 0.230042 0.225394 0.252268 0.228944 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 O O O O O C C C C C C C C C C C -0.248814 -0.278306 -0.258631 -0.218035 -0.242138 0.004973 0.270843 0.187766 0.104953 0.105708 0.012790 -0.268601 0.265700 0.209971 0.180036 0.171784 0.00000 7.29905890e-01 -8.31636757e-01 2.22384366e-02 2.04470090e+02 -5.52566099e+00 1.61445617e+02 -1.40841968e+00 -5.01750172e-01 7.60820645e+01 -4.1783 -2.4419 -0.0007 -0.0006 0.0005 8.7090 59.6593 64.5139 82.4241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.6564 64.5000 82.4073 102.0141 109.8281 142.2724 159.4957 163.4171 180.3426 209.6052 215.3921 243.0099 248.0787 267.4418 296.0048 306.8270 346.7448 390.6542 441.4232 484.2403 502.0016 528.7786 541.0578 614.7259 633.2179 658.4292 687.7475 721.2056 774.5718 816.3859 837.9571 884.7143 921.0958 961.6047 966.9181 968.5929 1032.0958 1071.7818 1107.7135 1110.8264 1122.9275 1132.5519 1138.4974 1155.0151 1159.6793 1164.3466 1172.7890 1225.2597 1261.6238 1324.0688 1383.6661 1403.5168 1419.0582 1433.3544 1440.9679 1454.4764 1455.5715 1460.4902 1463.7153 1468.7602 1472.2612 1478.9282 1491.3500 1557.2094 1602.6896 1624.4326 2970.0541 2973.7632 2976.7474 3028.3576 3063.1843 3076.8648 3084.5905 3097.8518 3123.8355 3130.3756 3134.9628 3190.8963 3.4689 3.9479 3.1413 2.5111 3.2549 2.4197 1.1614 1.8589 2.9583 2.7140 1.5783 4.9088 3.6922 3.1331 4.2001 6.3448 4.5433 8.3684 6.1342 5.9756 6.4745 5.1190 4.0569 3.9949 8.3034 5.5881 7.5211 6.2737 2.9836 3.5191 3.0794 7.6807 7.6100 4.9959 3.0329 5.4864 6.3885 8.6660 1.2439 1.2593 1.3330 2.6370 1.0955 1.4161 1.4406 1.8438 1.6230 7.7893 1.6494 3.0508 5.5880 2.1760 1.6645 1.1764 1.2891 1.2199 1.0739 1.8613 1.4111 1.0533 1.1302 1.0557 1.0651 8.0204 9.6044 9.6984 1.0325 1.0320 1.0307 1.0574 1.1043 1.1017 1.1057 1.1074 1.1032 1.1033 1.1003 1.0920 0.0073 0.0097 0.0126 0.0154 0.0231 0.0289 0.0174 0.0292 0.0567 0.0703 0.0431 0.1708 0.1339 0.1320 0.2168 0.3519 0.3218 0.7524 0.7042 0.8256 0.9613 0.8433 0.6997 0.8894 1.9616 1.4274 2.0960 1.9226 1.0547 1.3819 1.2740 3.5421 3.8040 2.7218 1.6707 3.0326 4.0095 5.8652 0.8993 0.9155 0.9903 1.9929 0.8366 1.1130 1.1415 1.4727 1.3153 6.8898 1.5468 3.1513 6.3034 2.5255 1.9749 1.4240 1.5771 1.5205 1.3405 2.3392 1.7812 1.3388 1.4434 1.3605 1.3957 11.4589 14.5351 15.0783 5.3660 5.3771 5.3813 5.7136 6.1050 6.1453 6.1982 6.2613 6.3428 6.3698 6.3713 6.5509 2.2711 3.4894 6.0132 1.7037 12.2377 0.3956 1.7078 4.8535 0.9073 5.4768 2.6720 4.8767 8.8310 4.3937 0.5032 4.5129 3.1148 4.6039 12.6116 4.8719 26.0683 1.6816 1.1568 5.0158 8.0836 28.7375 2.2071 11.3477 2.5159 28.0284 26.5942 7.9675 28.1185 3.6496 28.0576 54.7892 56.1674 126.6233 5.0453 0.2063 3.8850 141.4339 0.7875 13.9575 31.0965 93.9969 24.8292 204.9626 38.3159 72.1380 75.8537 119.7925 6.9007 9.5649 82.3592 46.0666 20.0158 72.1816 52.4593 15.3782 40.1261 9.3467 53.7916 104.0290 704.3209 71.3903 66.9010 82.9172 74.6535 16.3679 38.7873 29.7392 21.8618 5.7695 22.9720 12.2688 18.5839 1.1459 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 -0.01 -0.01 -0.03 0.02 0.00 0.15 0.00 -0.01 -0.05 0.01 0.04 -0.06 0.01 0.00 0.02 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.02 0.01 0.00 0.02 0.09 0.01 0.00 0.06 0.00 0.00 0.02 0.01 -0.01 0.01 0.08 -0.06 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