Gaussian 09 GINC-KIMIK2028 CBGUSER 000296831 EM64L-G09RevD.01 22-Apr-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 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8501.inp" -scrdir="/scratch/" chk=000296831.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 000296831 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 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 2 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 6 13 26 13 6 8 9 6 7 17 18 10 13 11 12 10 19 20 14 21 15 22 16 23 16 24 25 1.2106 1.3774 0.9972 1.2097 1.5027 1.4747 1.3514 1.517 1.4878 1.1191 1.1199 1.3494 1.4842 1.4065 1.4048 1.4557 1.0942 1.0958 1.3965 1.0884 1.397 1.0924 1.3989 1.0888 1.3983 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 6 6 6 7 7 17 1 1 4 5 5 10 4 4 11 4 4 10 7 7 9 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 8 9 9 7 17 18 17 18 18 4 5 5 10 13 13 11 12 12 10 19 19 9 20 20 14 21 21 15 22 22 3 7 7 16 23 23 16 24 24 15 25 25 112.1613 117.9571 120.2319 121.807 115.4759 108.6284 108.9463 110.0142 110.3669 102.6177 122.9803 119.8147 117.2045 122.6598 117.7005 119.6392 119.7132 120.7251 119.5612 122.1261 121.2879 116.5856 120.6914 121.6792 117.6265 120.0637 120.163 119.7689 120.0333 119.8784 120.0782 119.5696 111.2822 129.1482 120.1971 119.8478 119.9549 120.2557 119.7141 120.0293 119.8837 120.0471 120.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 17 17 18 18 5 5 13 13 5 5 10 10 4 4 12 12 4 4 11 11 4 4 19 19 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 7 1 5 1 5 11 12 11 12 10 19 10 19 1 4 1 4 1 4 10 13 10 13 10 13 9 20 9 20 2 3 2 3 14 21 14 21 15 22 15 22 7 20 7 20 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 0.1427 -179.8872 -12.0859 168.1653 167.1962 -12.5525 -135.6163 44.6398 45.1136 -134.6304 3.2027 -177.0143 -177.5435 2.2395 -165.1254 14.6317 70.7715 -109.4715 -40.2944 139.4627 -8.4145 171.8481 114.9611 -64.7762 -132.5061 47.7566 -0.9217 179.7127 178.8107 -0.5548 -1.0153 178.9512 179.2392 -0.7944 -179.1261 1.633 0.6209 -178.6201 178.9269 -2.2345 -0.8174 178.0212 3.9103 -176.6991 -175.8823 3.5083 0.0069 -179.8508 179.2509 -0.6068 0.3878 -179.9363 -178.4484 1.2275 -0.4412 179.8729 179.4163 -0.2696 0.2437 179.9295 -179.4312 0.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 6786 NPrTT= 35346 LenC2= 6069 LenP2D= 20598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.39D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00709 0.00935 0.01010 0.01406 0.01574 0.01878 0.01952 0.01991 0.02050 0.02063 0.02088 0.02101 0.02105 0.02115 0.02121 0.02128 0.02159 0.02324 0.03309 0.03846 0.05975 0.06547 0.10766 0.12178 0.15024 0.15700 0.15994 0.15998 0.16002 0.16003 0.16042 0.16143 0.21483 0.22012 0.22109 0.22429 0.23677 0.23736 0.24595 0.24933 0.25036 0.25519 0.26144 0.29558 0.30627 0.31502 0.31671 0.33030 0.33653 0.34149 0.34286 0.34468 0.34897 0.34953 0.34977 0.35137 0.35995 0.37687 0.40548 0.42064 0.44487 0.45569 0.45825 0.46213 0.47569 0.48285 0.49729 0.52887 0.53617 0.83398 0.99761 RFO step: Lambda=-5.81710068D-09. 1 2 0.00068497 0.00000021 0.00000100 0.00000100 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 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 2.39844 2.65988 1.87983 2.37571 2.83492 2.80601 2.63324 2.89780 2.84195 2.09864 2.09241 2.60237 2.79757 2.69715 2.69419 2.73232 2.07199 2.07046 2.66169 2.07147 2.66632 2.06228 2.67456 2.07037 2.67142 2.07022 2.07049 1.90062 2.11591 2.05656 2.11065 2.04797 1.86374 1.88567 1.91386 1.93363 1.80182 2.14223 2.07066 2.07013 2.09856 2.10792 2.07669 2.08724 2.13362 2.06223 2.16653 2.07170 2.04441 2.12037 2.07614 2.08664 2.11398 2.08773 2.08070 2.10367 2.08380 2.09571 2.12464 1.94694 2.21160 2.09605 2.09057 2.09648 2.10570 2.08371 2.09377 2.08459 2.09842 2.10013 0.00175 3.14087 -0.07420 3.04774 3.05573 -0.10551 -2.58896 0.56715 0.56465 -2.56242 0.03697 -3.06783 -3.11624 0.06214 -3.03590 0.12453 1.09236 -2.03039 -0.83576 2.32467 -0.07629 3.06979 2.05296 -1.08414 -2.25262 0.89346 0.00739 3.13953 -3.13861 -0.00647 -0.00508 3.13389 3.14095 -0.00327 -3.11409 0.07008 0.01357 -3.08544 3.10911 -0.03397 -0.01816 3.12195 0.01438 -3.11770 3.11971 -0.01237 -0.00061 -3.12800 3.09858 -0.02882 0.00994 -3.13400 -3.13015 0.00909 -0.00802 -3.13966 3.11933 -0.01231 0.00339 3.13501 -3.13584 -0.00421 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 -0.00011 0.00017 -0.00017 0.00009 0.00004 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00010 0.00002 0.00009 0.00001 0.00016 0.00031 0.00017 0.00033 -0.00036 -0.00030 -0.00038 -0.00031 0.00041 0.00049 0.00074 0.00081 0.00067 0.00074 -0.00068 -0.00062 -0.00098 -0.00092 -0.00098 -0.00092 0.00036 0.00027 0.00030 0.00021 -0.00025 -0.00015 -0.00019 -0.00009 0.00010 0.00007 -0.00005 -0.00008 -0.00010 -0.00013 0.00005 0.00002 0.00019 0.00028 0.00012 0.00021 0.00003 0.00001 0.00006 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00004 0.00000 0.00006 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00034 0.00026 0.00053 0.00045 -0.00007 -0.00020 -0.00027 -0.00039 -0.00025 -0.00018 -0.00006 0.00001 -0.00044 -0.00037 -0.00045 -0.00038 -0.00040 -0.00033 0.00008 0.00009 0.00007 0.00008 0.00004 0.00004 0.00013 0.00002 0.00012 0.00001 -0.00011 -0.00016 -0.00010 -0.00015 0.00003 0.00001 0.00015 0.00013 -0.00006 0.00002 -0.00018 -0.00010 -0.00005 0.00007 -0.00012 0.00000 -0.00005 -0.00003 -0.00003 0.00000 0.00011 0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00013 0.00018 -0.00016 0.00010 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00008 -0.00008 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 0.00044 0.00029 0.00062 0.00046 0.00008 0.00011 -0.00009 -0.00006 -0.00062 -0.00048 -0.00044 -0.00031 -0.00003 0.00012 0.00028 0.00044 0.00027 0.00042 -0.00060 -0.00053 -0.00090 -0.00084 -0.00094 -0.00087 0.00049 0.00029 0.00042 0.00022 -0.00035 -0.00031 -0.00028 -0.00024 0.00013 0.00008 0.00010 0.00005 -0.00016 -0.00011 -0.00013 -0.00008 0.00014 0.00034 0.00000 0.00021 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00003 2.39842 2.65986 1.87983 2.37570 2.83492 2.80603 2.63323 2.89778 2.84199 2.09868 2.09237 2.60236 2.79757 2.69712 2.69420 2.73234 2.07199 2.07046 2.66169 2.07148 2.66632 2.06228 2.67457 2.07037 2.67143 2.07022 2.07049 1.90061 2.11589 2.05661 2.11063 2.04799 1.86360 1.88585 1.91370 1.93373 1.80182 2.14222 2.07070 2.07010 2.09855 2.10791 2.07672 2.08732 2.13354 2.06224 2.16651 2.07174 2.04438 2.12037 2.07615 2.08662 2.11398 2.08775 2.08069 2.10368 2.08382 2.09569 2.12468 1.94693 2.21157 2.09606 2.09057 2.09647 2.10569 2.08372 2.09378 2.08459 2.09842 2.10014 0.00177 3.14093 -0.07376 3.04803 3.05635 -0.10505 -2.58888 0.56727 0.56455 -2.56248 0.03636 -3.06831 -3.11668 0.06183 -3.03593 0.12465 1.09265 -2.02996 -0.83549 2.32509 -0.07689 3.06926 2.05206 -1.08498 -2.25357 0.89258 0.00789 3.13982 -3.13818 -0.00625 -0.00543 3.13358 3.14066 -0.00351 -3.11396 0.07016 0.01367 -3.08539 3.10895 -0.03408 -0.01829 3.12187 0.01452 -3.11736 3.11972 -0.01216 -0.00063 -3.12802 3.09860 -0.02879 0.01003 -3.13396 -3.13012 0.00908 -0.00805 -3.13968 3.11930 -0.01233 0.00338 3.13500 -3.13580 -0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003585 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226308e-08 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 2 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 6 13 26 13 6 8 9 6 7 17 18 10 13 11 12 10 19 20 14 21 15 22 16 23 16 24 25 1.2692 1.4075 0.9948 1.2572 1.5002 1.4849 1.3934 1.5335 1.5039 1.1106 1.1073 1.3771 1.4804 1.4273 1.4257 1.4459 1.0965 1.0956 1.4085 1.0962 1.411 1.0913 1.4153 1.0956 1.4137 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 6 6 6 7 7 17 1 1 4 5 5 10 4 4 11 4 4 10 7 7 9 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 8 9 9 7 17 18 17 18 18 4 5 5 10 13 13 11 12 12 10 19 19 9 20 20 14 21 21 15 22 22 3 7 7 16 23 23 16 24 24 15 25 25 108.8974 121.2329 117.8322 120.9314 117.3403 106.7844 108.0408 109.6562 110.7887 103.2366 122.741 118.6401 118.6096 120.2387 120.775 118.9858 119.5903 122.2474 118.1573 124.1327 118.6997 117.1359 121.4881 118.9539 119.5558 121.1223 119.6182 119.2152 120.5316 119.3929 120.0754 121.733 111.5513 126.7155 120.0949 119.7809 120.1192 120.6477 119.388 119.9642 119.4383 120.2307 120.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 17 17 18 18 5 5 13 13 5 5 10 10 4 4 12 12 4 4 11 11 4 4 19 19 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 7 1 5 1 5 11 12 11 12 10 19 10 19 1 4 1 4 1 4 10 13 10 13 10 13 9 20 9 20 2 3 2 3 14 21 14 21 15 22 15 22 7 20 7 20 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 0.1003 179.9586 -4.2514 174.6226 175.0807 -6.0454 -148.3367 32.4955 32.352 -146.8159 2.1184 -175.7739 -178.5474 3.5602 -173.9441 7.1351 62.5878 -116.333 -47.8852 133.1939 -4.3711 175.886 117.6261 -62.1168 -129.0658 51.1913 0.4237 179.882 -179.8288 -0.3705 -0.2909 179.5588 179.9631 -0.1873 -178.4241 4.0155 0.7777 -176.7828 178.1389 -1.9462 -1.0403 178.8745 0.8239 -178.6313 178.7465 -0.7086 -0.0347 -179.2214 177.5354 -1.6513 0.5697 -179.5652 -179.3445 0.5206 -0.4597 -179.889 178.7242 -0.7051 0.1941 179.6228 -179.6702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.907845 0.000000 6.004583 2.237255 0.000000 2.388312 5.032976 5.184469 0.000000 2.364909 2.676054 3.705053 2.577480 0.000000 1.210588 4.182858 4.963690 1.502674 1.516956 0.000000 3.639369 2.363087 2.435870 2.864267 1.487764 2.540885 0.000000 2.877650 6.470135 6.636392 1.474737 3.910906 2.551606 4.337006 0.000000 3.575581 4.799244 4.378360 1.351444 2.895385 2.475768 2.438301 2.470249 0.000000 4.082477 3.614392 2.924768 2.457194 2.490235 2.883769 1.349437 3.821539 1.455696 0.000000 4.124939 7.358230 7.281865 2.491813 4.921842 3.720841 5.148021 1.406461 3.024802 4.424163 0.000000 2.850398 7.177009 7.584990 2.503058 4.553856 3.054732 5.227617 1.404808 3.628195 4.884633 2.429231 0.000000 4.874730 1.377407 1.209742 4.348136 2.543469 3.895522 1.484209 5.820825 3.801163 2.450474 6.590841 6.687779 0.000000 5.051698 8.707794 8.672851 3.774336 6.200634 4.888666 6.521000 2.428202 4.373915 5.798089 1.396480 2.799175 7.974829 0.000000 4.083077 8.556499 8.927989 3.781659 5.914680 4.405543 6.584031 2.426843 4.808857 6.155039 2.797979 1.396995 8.055138 2.420999 0.000000 5.038739 9.242039 9.412518 4.279289 6.623481 5.168805 7.140113 2.804677 5.112030 6.541705 2.423247 2.423907 8.623315 1.398872 1.398297 0.000000 2.761611 2.706246 4.016297 3.227465 1.119143 2.153653 2.146075 4.426446 3.599692 3.187416 5.274796 5.122430 2.865692 6.524988 6.404380 7.016001 0.000000 2.586651 2.459907 3.928870 3.413535 1.119940 2.158385 2.151160 4.666682 3.787477 3.285555 5.818235 5.051537 2.750638 7.034837 6.418311 7.294447 1.747665 0.000000 4.501341 5.744022 4.999671 2.135300 3.986285 3.485260 3.392307 2.716002 1.094169 2.177591 2.848881 3.914156 4.626844 4.083989 4.883217 4.954475 4.648710 4.869260 0.000000 5.170551 4.024676 2.672169 3.415690 3.495031 3.976026 2.138897 4.660715 2.190704 1.095798 5.081779 5.766049 2.682851 6.421909 6.973359 7.256475 4.123734 4.198702 2.454240 0.000000 4.623131 7.141850 6.853730 2.705923 4.928720 3.990526 4.922941 2.168223 2.828869 4.093199 1.088432 3.417815 6.276800 2.155037 3.886314 3.407496 5.187605 5.937914 2.510095 4.613373 0.000000 2.347268 6.799033 7.411488 2.721744 4.245769 2.802405 5.065113 2.166971 3.890888 4.935334 3.419769 1.092392 6.451473 3.891316 2.162079 3.413567 4.899795 4.512569 4.374131 5.871597 4.322018 0.000000 6.041552 9.461266 9.292833 4.646387 7.040071 5.813004 7.257923 3.414393 5.070124 6.455231 2.156218 3.887996 8.670902 1.088841 3.407757 2.159512 7.289774 7.939678 4.633765 6.972772 2.478824 4.980072 0.000000 4.555275 9.211490 9.712411 4.656481 6.586968 5.078838 7.357714 3.412527 5.727734 7.018016 3.887293 2.155652 8.801162 3.408804 1.089325 2.160189 7.096229 6.947519 5.849760 7.858305 4.975601 2.484513 4.308253 0.000000 6.022651 10.322884 10.494038 5.367874 7.694405 6.229008 8.228421 3.893282 6.175994 7.613860 3.409193 3.409879 9.711436 2.160300 2.160010 1.088607 8.060507 8.345668 5.953496 8.300364 4.304968 4.311565 2.487633 2.488876 0.000000 5.881474 0.997180 2.354063 6.002740 3.672934 5.179243 3.251841 7.449949 5.682644 4.406895 8.310461 8.166048 1.981879 9.670942 9.548301 10.229336 3.633740 3.386976 6.574340 4.640642 8.047037 7.772819 10.401992 10.197485 11.311666 0.000000 1.6500269 0.2499766 0.2244489 -9.94343 -9.93521 -9.93504 -9.93448 -9.92240 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170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81229 -18.76821 -18.76091 -10.04093 -9.99772 -9.94343 -9.93521 -9.93504 -9.93448 -9.92240 -9.92086 -9.91050 -9.90854 -9.90818 -9.90578 -9.90446 -1.04073 -0.99010 -0.95226 -0.80737 -0.78844 -0.73880 -0.69067 -0.68378 -0.67363 -0.62187 -0.58590 -0.55574 -0.54576 -0.52321 -0.48715 -0.47513 -0.45020 -0.43851 -0.43391 -0.41487 -0.41147 -0.40806 -0.40022 -0.39733 -0.38023 -0.37565 -0.36271 -0.34818 -0.34602 -0.33530 -0.32988 -0.31500 -0.30973 -0.30546 -0.28441 -0.24807 -0.24519 -0.23345 -0.21542 -0.20762 -0.12671 -0.06461 -0.04219 -0.03832 0.01246 0.03263 0.04621 0.08426 0.09301 0.10107 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-0.18657 0.06567 0.11861 -0.10944 0.15878 0.36481 0.08535 -0.09816 0.05337 -0.63828 -0.35258 -0.14720 -0.30421 -0.01532 -0.40118 0.26717 0.05643 0.09786 0.04780 -0.06320 -0.23529 0.39730 0.00730 0.04247 0.36886 -0.02268 0.28299 -0.16681 -0.03051 -0.00304 -0.19720 0.18642 -0.04225 -0.16223 -0.13600 -0.32127 -0.08481 -0.10518 0.27372 -0.18806 -0.03102 0.07569 -0.32852 0.23903 0.14902 0.03819 0.16503 -0.05892 -0.07454 -0.13489 -0.07048 -0.10508 -0.12279 0.00657 0.00445 0.08646 0.08462 0.02827 0.06365 -0.04502 -0.06210 -0.02494 -0.10660 -0.03229 -0.26572 0.45710 -0.08205 0.13567 -0.15162 -0.70875 0.26623 -1.60656 0.34527 -0.08026 -0.40264 0.48834 -0.30958 0.13659 -0.23776 0.51467 0.35387 0.39040 0.28830 -0.12535 -0.75367 0.08310 -0.41439 0.14291 -0.09906 -0.13137 0.13783 0.42109 0.00573 0.01225 -0.27670 -0.11482 0.03259 -0.23886 0.09850 -0.32334 -0.02425 0.02009 0.05000 -0.04499 -0.01476 -0.03030 0.04103 -0.03747 -0.01615 0.00269 0.00152 0.03010 -0.01245 -0.00382 -0.00086 0.00127 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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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 1.13244 0.85921 0.97358 0.84522 1.29286 1.12039 0.99506 0.36571 0.26736 0.30625 1.13229 0.85946 0.94767 0.88121 1.05573 1.15521 1.25869 0.27112 0.36757 0.51122 1.13244 0.85923 0.97249 0.83346 1.21364 1.16163 1.03727 0.33441 0.31157 0.35786 1.17436 0.81373 0.75578 0.47266 0.92595 0.90418 0.77615 -0.07950 -0.10779 0.20430 1.17417 0.81407 0.72215 0.69302 0.88779 0.90040 0.93216 0.08695 0.12483 0.25684 1.17453 0.81368 0.78752 0.35636 0.91791 0.85339 0.72963 0.09475 0.11779 0.13405 1.17433 0.81394 0.75631 0.38977 0.88718 0.92505 0.79687 -0.02577 -0.20496 0.17833 1.17431 0.81384 0.75403 0.42042 0.90299 0.81889 0.90306 -0.13527 0.15799 -0.17161 1.17438 0.81391 0.75348 0.58247 0.92048 0.93932 0.75790 0.05558 0.12770 0.21402 1.17438 0.81396 0.75113 0.58924 0.92164 0.94691 0.74865 0.10774 0.13298 0.21206 1.17436 0.81398 0.75318 0.54111 0.93261 0.78801 0.90630 0.09444 0.24053 0.17399 1.17438 0.81396 0.75583 0.54843 0.93236 0.77862 0.90953 0.05513 0.20054 0.19672 1.17454 0.81385 0.80643 0.19810 0.93396 0.80121 0.75261 0.16201 0.10986 0.16672 1.17438 0.81412 0.75515 0.51164 0.92564 0.78925 0.90869 0.01228 0.21860 0.12129 1.17438 0.81410 0.75556 0.51574 0.92980 0.78713 0.90601 0.02860 0.22265 0.10979 1.17440 0.81413 0.75701 0.52129 0.94653 0.78179 0.88909 0.14982 0.19390 0.01006 0.49303 0.22563 0.49249 0.22036 0.51533 0.22329 0.50998 0.21794 0.51979 0.23109 0.51316 0.21792 0.51918 0.24960 0.51864 0.24791 0.51912 0.24616 0.46830 0.14332 -0.3445 0.8479 -0.8376 1.2407 -81.8523 -97.0329 -88.9206 -11.6827 3.3748 -0.1261 7.4163 -7.7643 0.3480 -11.6827 3.3748 -0.1261 -19.7523 12.4510 -6.4036 5.7857 -63.6527 15.8716 -8.5706 0.6098 -14.7614 14.4869 -4336.1943 -605.7456 -360.1832 -331.5321 119.8189 20.4075 144.1569 28.0909 117.3659 -1014.2978 -861.5634 -164.8837 21.2626 14.7453 1.3003 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058581 0.000000 6.150139 2.328752 0.000000 2.433300 5.151663 5.245999 0.000000 2.414135 2.767008 3.781321 2.608655 0.000000 1.269201 4.296928 5.040606 1.500175 1.533450 0.000000 3.742721 2.388238 2.448963 2.947182 1.503896 2.594510 0.000000 2.964708 6.615842 6.690493 1.484878 3.981731 2.601052 4.430518 0.000000 3.650902 4.850429 4.351619 1.393449 2.890475 2.478748 2.463141 2.504725 0.000000 4.175406 3.663351 2.906019 2.508643 2.498824 2.908431 1.377117 3.861538 1.445882 0.000000 4.295842 7.539164 7.282937 2.516939 5.063278 3.834342 5.243998 1.427270 2.984448 4.401037 0.000000 2.897060 7.350143 7.722618 2.548855 4.619871 3.103486 5.366011 1.425705 3.750680 5.010463 2.447492 0.000000 4.997388 1.407549 1.257171 4.426288 2.594544 3.965430 1.480412 5.908440 3.809391 2.462509 6.671841 6.829760 0.000000 5.250221 8.911902 8.683513 3.818015 6.363169 5.026099 6.634199 2.469639 4.364246 5.793482 1.408504 2.828573 8.072094 0.000000 4.185283 8.753440 9.054482 3.836405 6.016880 4.493472 6.730335 2.463184 4.916601 6.266657 2.816426 1.410955 8.202780 2.443000 0.000000 5.212431 9.459137 9.488584 4.340187 6.773845 5.299962 7.282397 2.855903 5.172988 6.604661 2.446673 2.454127 8.757452 1.415319 1.413655 0.000000 2.710087 2.759482 4.095067 3.274905 1.110554 2.137368 2.149100 4.534557 3.622727 3.205175 5.526156 5.164106 2.900049 6.797388 6.507941 7.227742 0.000000 2.636288 2.622400 4.059295 3.387263 1.107254 2.151547 2.160959 4.671300 3.737484 3.278654 5.884703 5.061980 2.843359 7.125103 6.463347 7.379093 1.738522 0.000000 4.561579 5.798294 4.962585 2.147397 3.985710 3.477964 3.424333 2.702179 1.096452 2.176910 2.693240 4.010403 4.639339 3.967650 4.951959 4.944200 4.694028 4.809694 0.000000 5.269480 4.023594 2.576569 3.478454 3.492855 4.003009 2.134887 4.707849 2.203145 1.095640 5.028271 5.919905 2.646382 6.383696 7.104414 7.311622 4.126410 4.187027 2.486556 0.000000 4.804855 7.318033 6.803630 2.724444 5.086202 4.108987 4.998900 2.187498 2.716551 4.008879 1.096176 3.443707 6.332791 2.166259 3.911894 3.434435 5.494903 6.019981 2.230915 4.469890 0.000000 2.293110 6.967167 7.609932 2.770702 4.271830 2.807872 5.219403 2.179642 4.058180 5.116066 3.438375 1.091310 6.620806 3.919828 2.173718 3.441244 4.837210 4.496941 4.533168 6.098918 4.349283 0.000000 6.262755 9.667512 9.260277 4.688038 7.220145 5.963040 7.358662 3.458132 5.025866 6.411870 2.171891 3.924027 8.749852 1.095590 3.438246 2.181659 7.612544 8.046304 4.462912 6.873550 2.487859 5.015221 0.000000 4.625354 9.408883 9.872462 4.715758 6.674150 5.154697 7.513657 3.450729 5.862771 7.159692 3.911931 2.169788 8.964714 3.437475 1.095514 2.178434 7.153653 6.984098 5.959095 8.032532 5.007333 2.495481 4.346591 0.000000 6.208083 10.551609 10.570594 5.435801 7.856905 6.371412 8.377311 3.951559 6.241337 7.679299 3.440152 3.446620 9.851629 2.182911 2.182458 1.095658 8.289462 8.443463 5.946527 8.355018 4.338320 4.345729 2.516759 2.514085 0.000000 6.043801 0.994766 2.394382 6.100330 3.760762 5.289478 3.246902 7.574046 5.696107 4.412950 8.455648 8.332588 1.969193 9.840588 9.735948 10.424086 3.700995 3.566367 6.584497 4.582792 8.177681 7.948791 10.566281 10.394684 11.518154 0.000000 1.5765895 0.2441419 0.2152940 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= 174 174 174 174 174 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 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= 6786 NPrTT= 35346 LenC2= 6037 LenP2D= 20450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.13D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.809766361645 -725.887108388719 -0.077342027074 -725.902206547034 -0.015098158315 -724.786746351957 1.115460195076 -725.976157095702 -1.189410743744 -725.927574461956 0.048582633746 -726.100713198672 -0.173138736716 -726.110310791773 -0.009597593100 -726.111687430991 -0.001376639219 -726.111900711970 -0.000213280979 -726.111909515140 -0.000008803170 -726.111912379256 -0.000002864116 -726.111930286768 -0.000017907512 -726.111930077146 0.000000209622 -726.111930494208 -0.000000417062 -726.111930517613 -0.000000023405 -726.111930543832 -0.000000026219 -726.111930544581 -0.000000000749 -726.111930544630 -0.000000000049 -726.111930544636 -0.000000000006 -726.111930544642 -0.000000000006 -726.111930545 21 7.234873129380e+02 -3.662240721177e+03 1.229074856265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35542967e-01 3.33601755e-01 -3.29545828e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.039897514 -0.062315113 0.035645746 0.006152999 -0.031139957 0.008597998 0.034889855 0.062774663 -0.019318998 -0.020271776 -0.022041299 0.006357760 0.005457662 -0.008483856 0.004295980 0.036655847 0.054257100 -0.029874421 0.024324530 -0.012089248 0.001943424 0.011599099 0.000887572 0.000564416 0.022830903 0.021116137 -0.010924853 -0.015659771 0.020780834 -0.005904224 0.000389872 0.004895792 -0.004552725 0.001312211 -0.007227315 0.010796521 -0.030581546 -0.033406635 0.010981831 -0.004184393 0.004550873 -0.008914965 -0.004157556 -0.003709929 0.008116680 -0.011056109 -0.000009401 -0.000146057 -0.002364377 0.003632442 0.002705074 -0.004667768 0.002776104 -0.006216985 -0.003291707 0.000359340 0.001271310 0.003729272 -0.002199472 0.000468719 0.003394790 0.001182275 -0.003876030 -0.000556858 0.001397986 -0.000122664 -0.002274787 0.001495897 -0.003884623 -0.002151601 -0.001322677 0.003348314 -0.004934760 -0.000077873 -0.000282860 -0.004686519 0.003915758 -0.001074369 0.062774663 0.017993733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.127206349831 -726.127227573072 -0.000021223241 -726.127227371256 0.000000201816 -726.127227674562 -0.000000303306 -726.127227729800 -0.000000055238 -726.127227745657 -0.000000015857 -726.127227746087 -0.000000000430 -726.127227746183 -0.000000000095 -726.127227746193 -0.000000000011 -726.127227746 9 7.226064850458e+02 -3.632430700914e+03 1.214663507314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819191 -18.772626 -18.759526 -10.045726 -10.001932 -9.950549 -9.947221 -9.942429 -9.940672 -9.931249 -9.927578 -9.918194 -9.916983 -9.916145 -9.912997 -9.910883 -1.022334 -0.955555 -0.941977 -0.802682 -0.784457 -0.736508 -0.690572 -0.683218 -0.674473 -0.622515 -0.585469 -0.557120 -0.547013 -0.520672 -0.486349 -0.474419 -0.445721 -0.440731 -0.430876 -0.417430 -0.410460 -0.402681 -0.400417 -0.394260 -0.379894 -0.372886 -0.361736 -0.348320 -0.346026 -0.332611 -0.325749 -0.316353 -0.312395 -0.307348 -0.283607 -0.252258 -0.245769 -0.235054 -0.213325 -0.208109 -0.138048 -0.074377 -0.052429 -0.044427 0.003439 0.031737 0.039830 0.083736 0.087618 0.096665 0.108153 0.125043 0.127865 0.130820 0.135876 0.144763 0.158068 0.165598 0.170684 0.186110 0.190230 0.204585 0.205691 0.208892 0.219712 0.233815 0.235627 0.248638 0.253048 0.257360 0.272482 0.286320 0.291893 0.299229 0.316749 0.321280 0.324821 0.332858 0.340017 0.351927 0.354469 0.357506 0.363225 0.373490 0.377340 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1.496567 1.737826 1.148232 1.459188 1.469100 1.457619 1.074363 2.120142 1.575945 1.495982 1.383619 1.513053 1.223069 1.747792 1.780104 1.977060 1.174375 1.730077 1.445540 1.354721 1.389154 1.360169 2.327445 1.375224 2.437964 1.170374 1.440199 2.341749 1.647014 1.918033 1.576161 1.404334 2.017149 1.577605 1.685238 1.358406 1.262203 1.573981 1.314379 1.260747 1.512734 1.443182 1.250774 2.538024 1.583536 1.480241 1.730164 1.309173 1.624234 1.052718 1.284106 1.476746 1.672170 1.285073 1.206737 1.606921 1.399892 1.198633 1.421408 1.295084 1.295850 1.830521 1.542531 1.932006 1.786101 1.577725 1.879605 1.746121 1.917764 1.843534 1.813021 1.519699 1.966430 1.737535 1.830751 1.684109 2.018799 1.939399 2.307307 1.860486 1.623141 2.171164 2.016387 1.639886 2.646560 1.824540 1.887334 2.698446 1.908039 2.168264 2.701703 2.374013 2.336808 2.519348 2.120141 2.544270 2.932990 2.229908 2.533645 2.441496 2.029170 2.194155 2.371890 2.587051 2.639672 2.552795 2.716558 2.989769 2.436601 2.536922 2.894197 2.912371 2.932928 2.881652 2.978081 2.848973 2.956556 2.977234 3.025348 3.025676 2.914690 2.641626 2.981296 2.612941 2.701822 2.687731 2.870438 2.896874 2.722208 2.691468 2.884912 2.837884 2.917940 4.880754 5.193725 5.162815 57.413126 57.407905 57.408308 57.405761 57.406278 57.408742 57.400086 57.400903 57.386429 57.396633 57.394904 57.389097 57.379026 105.853345 105.842017 105.843012 7.226064850458D+02 PT2124S 2018-04-22T03:56:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.158077 -0.440183 -0.214001 0.160179 -0.592388 0.020401 0.308947 0.361365 -0.339246 -0.398674 -0.418504 -0.365493 0.080709 -0.231034 -0.243762 -0.237997 0.281349 0.287144 0.261378 0.272086 0.249115 0.268920 0.231222 0.233449 0.234721 0.388375 0.00000 -9.95055 -9.94722 -9.94243 -9.94067 -9.93125 -9.92758 -9.91819 -9.91698 -9.91615 -9.91300 -9.91088 -1.02233 -0.95556 -0.94198 -0.80268 -0.78446 -0.73651 -0.69057 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0.96215 0.98310 0.99067 0.99620 1.03974 1.05534 1.07396 1.08699 1.12052 1.16980 1.18161 1.20779 1.21929 1.26287 1.31750 1.39460 1.43352 1.48060 1.56377 1.69019 1.71034 22.25538 22.39955 22.47254 22.52900 22.54617 22.56313 22.60230 22.62730 22.65833 22.67242 22.69408 22.74323 22.77055 41.45110 41.53084 41.55129 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81919 -18.77263 -18.75953 -10.04573 -10.00193 -9.95055 -9.94722 -9.94243 -9.94067 -9.93125 -9.92758 -9.91819 -9.91698 -9.91615 -9.91300 -9.91088 -1.02233 -0.95556 -0.94198 -0.80268 -0.78446 -0.73651 -0.69057 -0.68322 -0.67447 -0.62252 -0.58547 -0.55712 -0.54701 -0.52067 -0.48635 -0.47442 -0.44572 -0.44073 -0.43088 -0.41743 -0.41046 -0.40268 -0.40042 -0.39426 -0.37989 -0.37289 -0.36174 -0.34832 -0.34603 -0.33261 -0.32575 -0.31635 -0.31240 -0.30735 -0.28361 -0.25226 -0.24577 -0.23505 -0.21333 -0.20811 -0.13805 -0.07438 -0.05243 -0.04443 0.00344 0.03174 0.03983 0.08374 0.08762 0.09667 0.10815 0.12504 0.12786 0.13082 0.13588 0.14476 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13254 0.85914 0.97565 0.87410 1.28892 1.08335 0.99237 0.39369 0.28297 0.32926 1.13236 0.85938 0.95279 0.89425 1.04165 1.15374 1.24863 0.25712 0.39354 0.50093 1.13254 0.85915 0.97652 0.85666 1.22896 1.10371 1.03864 0.37495 0.30906 0.36355 1.17441 0.81376 0.75513 0.50260 0.91674 0.88492 0.77496 -0.08098 -0.11150 0.18697 1.17419 0.81409 0.72329 0.68953 0.87616 0.90341 0.93523 0.10068 0.13882 0.23298 1.17462 0.81372 0.78492 0.39531 0.90796 0.83130 0.71840 0.09888 0.09831 0.15150 1.17437 0.81397 0.75629 0.41133 0.88557 0.90255 0.79819 -0.04157 -0.15312 0.14877 1.17436 0.81388 0.75308 0.44579 0.89361 0.82762 0.87972 -0.13583 0.11659 -0.12667 1.17441 0.81393 0.75415 0.59543 0.92146 0.91826 0.75950 0.04852 0.12208 0.21004 1.17440 0.81396 0.75290 0.59302 0.92040 0.92373 0.76019 0.10101 0.14307 0.20649 1.17439 0.81400 0.75240 0.55866 0.92731 0.79679 0.88425 0.08645 0.22950 0.17171 1.17441 0.81398 0.75633 0.56704 0.92444 0.79431 0.88392 0.04886 0.19887 0.19929 1.17463 0.81388 0.80412 0.24438 0.91427 0.78662 0.74587 0.15662 0.10752 0.17052 1.17441 0.81413 0.75449 0.52857 0.91821 0.80504 0.88373 0.01452 0.20721 0.13565 1.17441 0.81412 0.75528 0.52850 0.92270 0.80295 0.88008 0.02956 0.19941 0.12946 1.17444 0.81415 0.75759 0.53498 0.94147 0.79302 0.86181 0.14667 0.16534 0.04458 0.49606 0.21868 0.49750 0.21350 0.51471 0.23482 0.50901 0.21505 0.51703 0.24555 0.51115 0.20861 0.51577 0.25547 0.51545 0.25404 0.51554 0.25192 0.47188 0.14054 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.211977 -0.434398 -0.243743 0.182977 -0.588380 0.025080 0.303650 0.357861 -0.317770 -0.389161 -0.395481 -0.361461 0.081572 -0.235968 -0.236486 -0.234033 0.285260 0.288992 0.250468 0.275940 0.237421 0.280235 0.228764 0.230512 0.232546 0.387580 0.00000 -2.87577531e-01 4.66174785e-01 -2.87608899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7309 1.1849 -0.7310 1.5725 -80.0232 -98.3998 -90.4218 -11.4891 4.3330 -0.4676 9.5918 -8.7849 -0.8069 -11.4891 4.3330 -0.4676 -23.9094 15.5913 -3.6618 -1.5253 -55.5779 23.8479 -8.7085 2.8332 -15.8703 19.6297 -4386.8251 -651.1007 -373.0944 -310.8009 160.5800 21.4347 175.9235 45.1394 148.0099 -1054.6510 -911.6218 -167.3950 32.1043 23.1046 2.8464 0 -726.1272277 8.848E-9 7.263E-6 7.1312467,-6.531331,-0.5999157,-8.5418634,3.2214535,-0.3476773 C01 [X(C13H10O3)] -0.2875775 0.4661748 -0.2876089 @ 0.000003771 0.000011368 -0.000005095 -0.000004396 0.000000937 0.000002561 -0.000009130 -0.000001229 -0.000005065 0.000007908 0.000008778 0.000016047 -0.000004160 0.000007448 0.000021941 -0.000006742 -0.000023389 0.000004856 -0.000001322 0.000004556 -0.000004420 -0.000002897 0.000015280 -0.000013101 -0.000013539 -0.000004852 -0.000001358 0.000011907 -0.000005244 -0.000004080 0.000002347 -0.000010395 0.000006730 0.000005230 -0.000001934 0.000002743 0.000023074 -0.000002047 -0.000000978 0.000001520 0.000001840 -0.000000654 -0.000000645 0.000004069 0.000007941 -0.000005299 0.000000001 0.000001901 -0.000003722 -0.000002364 -0.000002879 0.000004018 -0.000000494 -0.000007733 0.000003344 -0.000003282 -0.000013221 -0.000003122 -0.000001724 -0.000008869 -0.000001633 -0.000002219 -0.000004980 -0.000000882 0.000002240 0.000004093 -0.000001506 -0.000002831 -0.000002339 0.000001007 0.000004499 0.000005107 -0.000000653 0.000002124 0.000001245 -0.000004477 -0.000001132 -0.000000393 204.13729999999993 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296831 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9191.inp" -scrdir="/scratch/" chk=000296831-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 000296831 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 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| 0.000078 0.000024 0.033497 0.008966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.813033e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.0334777506 180 424 180 56 56 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058581 0.000000 6.150140 2.328752 0.000000 2.433300 5.151663 5.245999 0.000000 2.414135 2.767008 3.781321 2.608655 0.000000 1.269201 4.296928 5.040607 1.500175 1.533450 0.000000 3.742721 2.388237 2.448964 2.947182 1.503895 2.594510 0.000000 2.964708 6.615841 6.690493 1.484878 3.981730 2.601051 4.430517 0.000000 3.650903 4.850429 4.351619 1.393450 2.890475 2.478748 2.463141 2.504725 0.000000 4.175406 3.663350 2.906019 2.508643 2.498824 2.908432 1.377117 3.861537 1.445881 0.000000 4.295842 7.539163 7.282937 2.516939 5.063278 3.834341 5.243998 1.427270 2.984448 4.401037 0.000000 2.897060 7.350143 7.722619 2.548855 4.619871 3.103486 5.366011 1.425706 3.750681 5.010463 2.447491 0.000000 4.997388 1.407549 1.257171 4.426289 2.594545 3.965430 1.480412 5.908440 3.809391 2.462509 6.671842 6.829761 0.000000 5.250221 8.911901 8.683513 3.818015 6.363168 5.026099 6.634198 2.469639 4.364246 5.793482 1.408504 2.828573 8.072094 0.000000 4.185283 8.753439 9.054481 3.836404 6.016879 4.493471 6.730335 2.463183 4.916601 6.266657 2.816426 1.410954 8.202780 2.443000 0.000000 5.212431 9.459137 9.488584 4.340187 6.773845 5.299961 7.282397 2.855903 5.172989 6.604661 2.446673 2.454127 8.757453 1.415320 1.413655 0.000000 2.710086 2.759482 4.095067 3.274905 1.110554 2.137368 2.149101 4.534556 3.622726 3.205174 5.526156 5.164106 2.900050 6.797387 6.507941 7.227742 0.000000 2.636287 2.622400 4.059295 3.387263 1.107254 2.151547 2.160959 4.671299 3.737484 3.278654 5.884703 5.061980 2.843359 7.125102 6.463346 7.379092 1.738522 0.000000 4.561579 5.798294 4.962586 2.147397 3.985710 3.477964 3.424333 2.702178 1.096452 2.176910 2.693240 4.010403 4.639340 3.967649 4.951958 4.944200 4.694028 4.809694 0.000000 5.269480 4.023594 2.576569 3.478454 3.492855 4.003009 2.134887 4.707849 2.203145 1.095640 5.028271 5.919905 2.646382 6.383696 7.104414 7.311623 4.126411 4.187027 2.486557 0.000000 4.804855 7.318032 6.803630 2.724444 5.086201 4.108987 4.998900 2.187499 2.716551 4.008879 1.096176 3.443708 6.332791 2.166259 3.911894 3.434436 5.494903 6.019981 2.230914 4.469890 0.000000 2.293110 6.967168 7.609932 2.770702 4.271830 2.807871 5.219403 2.179643 4.058181 5.116066 3.438375 1.091310 6.620807 3.919828 2.173718 3.441244 4.837210 4.496941 4.533169 6.098919 4.349283 0.000000 6.262755 9.667511 9.260278 4.688039 7.220144 5.963040 7.358662 3.458133 5.025867 6.411870 2.171892 3.924027 8.749852 1.095590 3.438246 2.181660 7.612544 8.046304 4.462912 6.873551 2.487859 5.015221 0.000000 4.625354 9.408883 9.872462 4.715759 6.674150 5.154698 7.513657 3.450730 5.862772 7.159692 3.911931 2.169788 8.964715 3.437476 1.095515 2.178434 7.153653 6.984099 5.959096 8.032533 5.007334 2.495481 4.346591 0.000000 6.208083 10.551609 10.570594 5.435801 7.856905 6.371412 8.377311 3.951559 6.241337 7.679299 3.440152 3.446620 9.851629 2.182912 2.182458 1.095658 8.289462 8.443463 5.946527 8.355018 4.338321 4.345729 2.516759 2.514085 0.000000 6.043801 0.994766 2.394382 6.100330 3.760763 5.289479 3.246902 7.574046 5.696107 4.412950 8.455648 8.332588 1.969192 9.840588 9.735947 10.424086 3.700996 3.566368 6.584498 4.582792 8.177681 7.948792 10.566281 10.394685 11.518154 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,11,12,10,9,5,8,7,4,6,13,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s5;s4;s4;s7s9;s8;s8;s2s3s7;s11;s12;s14s15;s5;s5;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5765895 0.2441419 0.2152940 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= 6786 NPrTT= 35346 LenC2= 6037 LenP2D= 20450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.13D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.828487770334 -725.833315313104 -0.004827542770 -725.582126193563 0.251189119541 -725.859849346960 -0.277723153397 -726.076654369295 -0.216805022335 -726.106324679805 -0.029670310510 -726.123046066909 -0.016721387104 -726.126529740200 -0.003483673290 -726.127090288360 -0.000560548160 -726.127182897416 -0.000092609056 -726.127193048139 -0.000010150723 -726.127196545524 -0.000003497385 -726.127237545515 -0.000040999991 -726.127237486695 0.000000058820 -726.127237690924 -0.000000204229 -726.127237722593 -0.000000031669 -726.127237755235 -0.000000032642 -726.127237756925 -0.000000001690 -726.127237756971 -0.000000000045 -726.127237756982 -0.000000000011 -726.127237757014 -0.000000000031 -726.127237757 21 7.226064463240e+02 -3.632430671311e+03 1.214663509479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 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= 8.57D-15 1.23D-09 XBig12= 1.51D+03 3.51D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 3.79D+02 4.49D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.91D+00 1.91D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 1.69D-03 4.90D-03. 67 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 2.74D-07 5.15D-05. 11 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 2.64D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 3.63D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.529 -7.897 146.225 -0.234 -4.727 69.421 650.545 -70.095 358.729 -5.384 -9.516 115.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.200S 2018-04-22T04:01:50.000+02:00 -18.81919 -18.77263 -18.75953 -10.04573 -10.00193 -9.95055 -9.94722 -9.94242 -9.94067 -9.93125 -9.92758 -9.91820 -9.91698 -9.91615 -9.91300 -9.91088 -1.02234 -0.95556 -0.94198 -0.80268 -0.78446 -0.73651 -0.69057 -0.68322 -0.67447 -0.62252 -0.58547 -0.55712 -0.54701 -0.52067 -0.48635 -0.47442 -0.44572 -0.44073 -0.43088 -0.41743 -0.41046 -0.40268 -0.40042 -0.39426 -0.37989 -0.37289 -0.36174 -0.34832 -0.34603 -0.33261 -0.32575 -0.31635 -0.31239 -0.30735 -0.28361 -0.25226 -0.24577 -0.23505 -0.21333 -0.20811 -0.13805 -0.07438 -0.05243 -0.04443 0.00344 0.03174 0.03983 0.08374 0.08762 0.09667 0.10816 0.12504 0.12786 0.13083 0.13587 0.14476 0.15807 0.16560 0.17068 0.18611 0.19023 0.20458 0.20570 0.20888 0.21971 0.23383 0.23565 0.24863 0.25306 0.25735 0.27248 0.28634 0.29189 0.29924 0.31678 0.32127 0.32483 0.33286 0.34002 0.35193 0.35448 0.35751 0.36323 0.37349 0.37735 0.38179 0.38584 0.40105 0.40766 0.41048 0.41656 0.42322 0.42585 0.44068 0.46387 0.46955 0.47611 0.49228 0.50223 0.51126 0.52174 0.54518 0.56045 0.57349 0.57899 0.59602 0.59984 0.61634 0.62235 0.63722 0.64430 0.66641 0.68716 0.69533 0.73104 0.74254 0.78509 0.78694 0.80647 0.82067 0.82853 0.86324 0.89027 0.89675 0.92430 0.92866 0.95162 0.96215 0.98309 0.99066 0.99621 1.03975 1.05531 1.07398 1.08699 1.12051 1.16980 1.18162 1.20781 1.21930 1.26287 1.31749 1.39461 1.43354 1.48061 1.56377 1.69018 1.71034 22.25538 22.39955 22.47254 22.52900 22.54617 22.56313 22.60230 22.62730 22.65833 22.67242 22.69408 22.74323 22.77056 41.45110 41.53084 41.55128 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.211961 -0.434380 -0.243741 0.182971 -0.588274 0.024940 0.303623 0.357910 -0.317659 -0.389328 -0.395507 -0.361525 0.081583 -0.235955 -0.236457 -0.234041 0.285269 0.288994 0.250460 0.275986 0.237443 0.280260 0.228763 0.230494 0.232549 0.387582 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 C C C C C C C C C C C C C -0.211961 -0.046798 -0.243741 0.182971 -0.014012 0.024940 0.303623 0.357910 -0.067199 -0.113341 -0.158064 -0.081265 0.081583 -0.007192 -0.005963 -0.001492 0.00000 -2.88473087e-01 -5.46796002e-01 -2.13298217e-02 3.09529055e+02 -7.89718462e+00 1.46225153e+02 -2.33614533e-01 -4.72659709e+00 6.94207768e+01 -7.7805 -3.1560 -0.0010 -0.0008 -0.0006 3.8229 29.3988 49.8938 60.4224 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 29.3728 49.8866 60.4174 84.4451 96.3865 154.7563 195.0692 236.4109 279.6857 305.6560 364.3777 394.2456 404.3377 441.6068 463.3497 492.8676 524.8454 561.3783 589.0310 596.4986 614.5571 640.0462 684.6639 693.0117 694.9875 703.6260 769.3542 845.8699 880.7240 893.1626 914.8110 927.3181 946.7255 974.6917 982.9202 987.8799 996.8384 1007.4581 1030.6455 1083.7348 1095.2867 1131.4748 1159.6743 1171.0539 1175.6784 1201.5743 1280.5723 1294.7272 1313.0610 1317.7665 1349.9172 1376.8347 1385.2357 1387.1842 1436.2454 1482.9121 1547.6272 1560.7243 1576.7581 1606.3522 1618.9009 1635.9803 2978.3696 3029.2664 3124.0462 3129.5748 3134.6499 3147.2578 3154.7391 3163.5180 3195.6054 3528.6255 5.5943 4.6717 4.6590 3.7453 5.5175 5.6608 5.7350 8.3038 3.7158 3.8985 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