Gaussian 09 GINC-KIMIK2019 CBGUSER 000041979 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18636.inp" -scrdir="/scratch/" chk=000041979.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041979 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 16 16 4 14 7 14 12 7 9 8 12 17 18 9 10 13 11 16 19 20 21 11 22 23 15 15 24 25 26 27 28 29 30 1.3609 1.4423 1.3609 1.4421 1.2281 1.3761 1.3799 1.5268 1.5191 1.0961 1.0963 1.3877 1.3969 1.4737 1.3796 1.52 1.0966 1.0967 1.0834 1.3969 1.0873 1.0841 1.493 1.3405 1.0875 1.096 1.0961 1.0836 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 7 1 1 7 8 8 8 12 12 17 9 9 10 2 2 4 5 5 5 16 16 19 4 4 6 6 6 11 7 7 10 3 3 5 6 6 15 1 1 1 2 2 25 12 12 13 8 8 8 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 14 7 9 9 12 17 18 17 18 18 10 13 13 4 11 11 16 19 20 19 20 20 6 21 21 11 22 22 10 23 23 5 15 15 15 24 24 2 25 26 25 26 26 13 27 27 28 29 30 29 30 30 101.0013 101.0151 112.3282 125.9218 121.7499 112.4046 109.6965 109.6193 108.2178 108.1168 108.7011 121.9349 119.0867 118.9784 112.3201 125.9282 121.7516 111.5098 109.9284 109.9684 109.3273 109.1911 106.7966 116.978 119.0161 123.9945 119.9314 121.1551 118.9134 117.6541 121.5162 120.8297 122.8413 121.7931 115.3656 124.5887 115.2723 120.1359 113.3352 108.6682 108.6664 108.679 108.6789 108.7243 120.4715 115.9041 123.6096 110.2655 111.0104 110.9872 108.0774 108.0773 108.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 14 14 4 4 4 14 14 7 7 7 1 1 9 9 1 1 7 7 12 12 12 17 17 17 18 18 18 8 8 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 2 2 4 4 5 5 5 19 19 19 20 20 20 6 6 22 22 3 3 5 5 6 6 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 4 4 14 14 14 7 7 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 11 11 11 11 15 15 15 15 15 15 15 15 7 9 2 25 26 4 11 1 25 26 2 11 2 11 6 21 6 21 16 19 20 16 19 20 16 19 20 3 15 3 15 3 15 4 21 4 21 11 22 11 22 15 24 15 24 10 23 10 23 28 29 30 28 29 30 28 29 30 7 23 7 23 13 27 13 27 12 27 12 27 -0.0193 -179.962 0.0283 -120.897 120.9522 0.0129 179.9517 -0.0259 120.8933 -120.9427 0.0044 -179.9373 179.9499 0.0082 179.9224 -1.2557 -0.0153 178.8066 178.6462 -59.9353 57.3727 -60.9059 60.5126 177.8206 58.3791 179.7975 -62.8944 1.1262 -178.7853 -120.1713 59.9172 122.2582 -57.6533 0.0164 -178.7409 -179.9916 1.2511 -0.0104 -179.913 179.9976 0.0951 20.0038 -160.6368 -160.004 19.3554 -179.9348 0.0235 -0.0015 179.9569 179.9164 -60.3383 60.1862 58.1495 177.8948 -61.5808 -58.3589 61.3864 -178.0891 0.0025 -179.9561 179.9072 -0.0514 0.7006 179.3495 -179.3868 -0.738 179.5376 0.997 0.2075 -178.3332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6565 LenP2D= 21567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.62D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00489 0.00506 0.00606 0.00859 0.01329 0.01866 0.01921 0.02087 0.02126 0.02133 0.02185 0.02249 0.02278 0.02301 0.02336 0.02349 0.02820 0.03268 0.03590 0.04148 0.04861 0.05178 0.05562 0.05582 0.07545 0.08371 0.09630 0.09791 0.11606 0.11892 0.12191 0.13223 0.15365 0.15983 0.15999 0.16000 0.16000 0.16010 0.16018 0.16066 0.21284 0.21871 0.21966 0.22216 0.22511 0.23369 0.24414 0.24577 0.24983 0.25010 0.25050 0.28600 0.29736 0.30292 0.30849 0.32004 0.33940 0.34064 0.34075 0.34122 0.34135 0.34200 0.34280 0.34304 0.34519 0.34618 0.35125 0.35197 0.35522 0.35590 0.35962 0.37428 0.38074 0.42369 0.43536 0.46466 0.47448 0.48457 0.49527 0.50222 0.55897 0.57189 0.87025 RFO step: Lambda=-9.17658103D-08. 1 2 3 0.00168191 0.00000294 0.00000000 0.00000344 0.00000276 0.00000276 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.67736 2.80844 2.66545 2.81754 2.40136 2.67577 2.62478 2.90827 2.89594 2.10089 2.10072 2.71436 2.69571 2.76605 2.64007 2.91597 2.08998 2.09003 2.06443 2.67838 2.07003 2.06429 2.81077 2.59204 2.07994 2.08466 2.08472 2.07512 2.08859 2.09177 2.09157 1.84684 1.84486 1.92351 2.22356 2.13611 1.99393 1.92736 1.92885 1.88469 1.88722 1.83425 2.08427 2.13655 2.06236 1.93118 2.22846 2.12355 1.96087 1.90208 1.90330 1.92509 1.92579 1.84276 2.04923 2.11028 2.12367 2.13754 2.07011 2.07553 2.03567 2.12039 2.12712 2.12394 2.13272 2.02652 2.23712 2.03257 2.01349 1.87838 1.90523 1.90522 1.89937 1.89941 1.97388 2.11512 2.04008 2.12798 1.93961 1.94357 1.94104 1.87900 1.87936 1.87828 0.00093 -3.14126 -0.00136 -2.06012 2.05744 -0.00074 3.14158 0.00129 2.06383 -2.06127 -0.00012 3.14080 -3.14116 -0.00024 -3.14075 -0.00014 0.00018 3.14080 -3.11678 -0.97781 1.02568 -0.98844 1.15053 -3.12917 1.03360 -3.11061 -1.10713 0.00612 -3.13833 -2.14546 0.99328 2.16153 -0.98291 0.00028 -3.14033 -3.14129 0.00128 -0.00071 3.14156 3.14086 -0.00005 0.00869 -3.13367 -3.13288 0.00794 3.14063 -0.00077 -0.00017 -3.14156 3.13995 -1.04844 1.04641 1.01404 3.10882 -1.07951 -1.01524 1.07955 -3.10879 0.00064 -3.14115 3.14155 -0.00024 0.01015 -3.13416 -3.12858 0.01030 3.14020 0.00146 -0.00063 -3.13938 0.00005 -0.00004 0.00008 0.00003 -0.00006 0.00010 0.00001 0.00002 0.00005 0.00002 0.00000 0.00003 0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00015 -0.00003 -0.00007 -0.00013 0.00005 0.00008 0.00007 0.00014 -0.00001 -0.00002 -0.00010 0.00003 0.00013 0.00005 0.00008 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00020 -0.00004 0.00000 0.00005 0.00005 0.00001 0.00003 0.00002 0.00002 0.00008 0.00005 -0.00005 0.00005 0.00000 -0.00001 -0.00005 0.00002 -0.00003 -0.00002 0.00010 0.00004 0.00000 -0.00004 -0.00005 0.00007 -0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00006 -0.00001 -0.00009 0.00010 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00009 0.00001 -0.00015 -0.00006 -0.00006 0.00012 -0.00003 0.00007 0.00006 0.00003 0.00003 -0.00016 0.00003 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00009 0.00005 -0.00001 0.00011 0.00002 -0.00016 -0.00004 0.00004 -0.00012 0.00001 0.00018 -0.00011 0.00006 -0.00011 0.00010 0.00003 0.00024 0.00062 0.00063 0.00068 0.00053 0.00054 0.00059 0.00064 0.00065 0.00069 0.00059 0.00024 0.00069 0.00033 0.00059 0.00024 -0.00001 -0.00022 -0.00011 -0.00032 -0.00010 0.00000 0.00000 0.00010 0.00012 0.00038 0.00001 0.00027 0.00004 0.00011 -0.00016 -0.00010 0.00020 0.00020 0.00020 0.00022 0.00022 0.00022 0.00017 0.00017 0.00016 0.00019 0.00012 0.00009 0.00002 -0.00039 -0.00021 -0.00003 0.00015 0.00020 0.00001 -0.00005 -0.00025 0.00009 -0.00013 0.00011 0.00009 -0.00004 0.00017 -0.00004 0.00000 0.00012 0.00005 -0.00001 0.00007 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00007 0.00000 -0.00005 0.00001 0.00004 -0.00006 0.00000 0.00020 -0.00019 0.00009 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 0.00006 -0.00002 0.00000 -0.00007 0.00002 0.00009 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00008 -0.00009 0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00006 -0.00006 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00002 0.00003 0.00000 -0.00007 -0.00008 0.00014 0.00018 0.00010 0.00012 0.00008 -0.00016 -0.00014 -0.00017 -0.00003 0.00001 -0.00002 0.00001 0.00008 0.00008 0.00008 0.00007 0.00188 0.00195 0.00191 0.00158 0.00165 0.00161 0.00166 0.00173 0.00169 0.00173 0.00175 0.00191 0.00194 0.00200 0.00203 -0.00024 -0.00024 -0.00006 -0.00005 0.00033 0.00008 0.00015 -0.00009 -0.00055 -0.00121 -0.00038 -0.00103 0.00011 0.00000 0.00006 -0.00004 0.00048 0.00051 0.00048 0.00050 0.00053 0.00050 0.00048 0.00051 0.00048 -0.00023 -0.00013 0.00001 0.00012 0.00004 -0.00013 0.00001 -0.00015 -0.00031 -0.00013 0.00034 0.00052 0.00004 -0.00028 0.00008 0.00002 -0.00017 0.00022 0.00004 0.00008 0.00025 0.00004 -0.00003 -0.00004 0.00009 0.00007 0.00006 0.00007 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00002 0.00024 -0.00001 0.00002 0.00006 0.00005 0.00003 0.00002 0.00003 0.00002 0.00015 0.00005 -0.00010 0.00006 0.00004 -0.00008 -0.00005 0.00021 -0.00022 0.00007 0.00007 0.00001 0.00008 -0.00009 -0.00009 0.00013 -0.00004 0.00001 -0.00011 0.00001 0.00012 -0.00008 0.00004 -0.00003 -0.00005 0.00008 0.00007 -0.00007 0.00000 -0.00005 -0.00002 0.00007 0.00014 0.00004 -0.00018 -0.00008 -0.00001 0.00009 0.00000 0.00010 0.00008 -0.00003 -0.00002 -0.00013 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00011 0.00001 0.00019 0.00017 0.00020 0.00014 -0.00008 -0.00020 -0.00010 -0.00028 -0.00002 0.00019 -0.00014 0.00007 -0.00003 0.00018 0.00010 0.00031 0.00250 0.00258 0.00258 0.00211 0.00220 0.00220 0.00230 0.00238 0.00238 0.00232 0.00199 0.00260 0.00228 0.00260 0.00227 -0.00024 -0.00046 -0.00017 -0.00038 0.00022 0.00008 0.00015 0.00001 -0.00044 -0.00084 -0.00036 -0.00076 0.00015 0.00011 -0.00010 -0.00014 0.00068 0.00071 0.00067 0.00072 0.00076 0.00072 0.00065 0.00068 0.00064 -0.00005 -0.00001 0.00010 0.00014 -0.00035 -0.00033 -0.00002 0.00000 -0.00011 -0.00012 0.00029 0.00027 2.67740 2.80816 2.66552 2.81756 2.40119 2.67599 2.62482 2.90835 2.89619 2.10093 2.10069 2.71432 2.69580 2.76612 2.64013 2.91604 2.08997 2.09008 2.06448 2.67841 2.07004 2.06431 2.81101 2.59203 2.07996 2.08472 2.08477 2.07515 2.08861 2.09181 2.09159 1.84699 1.84491 1.92341 2.22362 2.13615 1.99385 1.92731 1.92907 1.88447 1.88729 1.83432 2.08428 2.13663 2.06227 1.93109 2.22859 2.12350 1.96088 1.90197 1.90332 1.92521 1.92571 1.84281 2.04920 2.11023 2.12375 2.13761 2.07004 2.07554 2.03562 2.12037 2.12719 2.12408 2.13276 2.02634 2.23704 2.03256 2.01359 1.87838 1.90534 1.90531 1.89934 1.89938 1.97376 2.11516 2.04006 2.12797 1.93962 1.94358 1.94098 1.87901 1.87939 1.87828 0.00082 -3.14124 -0.00117 -2.05995 2.05765 -0.00060 3.14150 0.00108 2.06373 -2.06155 -0.00014 3.14098 -3.14129 -0.00017 -3.14079 0.00004 0.00028 3.14111 -3.11428 -0.97523 1.02826 -0.98633 1.15273 -3.12697 1.03590 -3.10823 -1.10474 0.00844 -3.13634 -2.14285 0.99556 2.16413 -0.98064 0.00003 -3.14079 -3.14146 0.00090 -0.00049 -3.14155 3.14101 -0.00005 0.00825 -3.13451 -3.13324 0.00718 3.14077 -0.00066 -0.00027 3.14149 3.14063 -1.04773 1.04708 1.01476 3.10958 -1.07880 -1.01460 1.08023 -3.10815 0.00059 -3.14116 -3.14153 -0.00010 0.00980 -3.13449 -3.12859 0.01030 3.14009 0.00134 -0.00034 -3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.008175 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.042376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 16 16 4 14 7 14 12 7 9 8 12 17 18 9 10 13 11 16 19 20 21 11 22 23 15 15 24 25 26 27 28 29 30 1.4168 1.4862 1.4105 1.491 1.2707 1.416 1.389 1.539 1.5325 1.1117 1.1117 1.4364 1.4265 1.4637 1.3971 1.5431 1.106 1.106 1.0925 1.4173 1.0954 1.0924 1.4874 1.3717 1.1007 1.1032 1.1032 1.0981 1.1052 1.1069 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 7 1 1 7 8 8 8 12 12 17 9 9 10 2 2 4 5 5 5 16 16 19 4 4 6 6 6 11 7 7 10 3 3 5 6 6 15 1 1 1 2 2 25 12 12 13 8 8 8 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 14 7 9 9 12 17 18 17 18 18 10 13 13 4 11 11 16 19 20 19 20 20 6 21 21 11 22 22 10 23 23 5 15 15 15 24 24 2 25 26 25 26 26 13 27 27 28 29 30 29 30 30 105.816 105.7029 110.209 127.4009 122.3901 114.2436 110.4295 110.5151 107.9851 108.13 105.0945 119.4202 122.4154 118.1645 110.6487 127.6811 121.6702 112.3495 108.9812 109.0513 110.2998 110.3398 105.5825 117.4124 120.9102 121.6774 122.4718 118.6088 118.9194 116.6353 121.4897 121.875 121.6926 122.1961 116.1111 128.1775 116.4578 115.3647 107.6233 109.1619 109.1613 108.8257 108.8279 113.0952 121.1877 116.8879 121.9242 111.1315 111.3586 111.2135 107.6585 107.6793 107.6175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 4 4 4 14 14 7 7 7 1 1 9 9 1 1 7 7 12 12 12 17 17 17 18 18 18 8 8 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 2 2 4 4 5 5 5 19 19 19 20 20 20 6 6 22 22 3 3 5 5 6 6 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 4 4 14 14 14 7 7 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 11 11 11 11 15 15 15 15 15 15 15 7 9 2 25 26 4 11 1 25 26 2 11 2 11 6 21 6 21 16 19 20 16 19 20 16 19 20 3 15 3 15 3 15 4 21 4 21 11 22 11 22 15 24 15 24 10 23 10 23 28 29 30 28 29 30 28 29 30 7 23 7 23 13 27 13 27 12 27 12 0.0532 -179.9807 -0.0778 -118.0359 117.8827 -0.0422 179.9994 0.0737 118.2489 -118.102 -0.007 179.9543 -179.9751 -0.0138 -179.952 -0.0079 0.0103 179.9545 -178.5782 -56.0242 58.767 -56.6333 65.9207 -179.288 59.2211 -178.2249 -63.4337 0.3506 -179.8129 -122.9256 56.911 123.8467 -56.3167 0.0159 -179.9278 -179.9828 0.0735 -0.0406 -180.0018 179.9581 -0.003 0.4978 -179.5461 -179.5009 0.4552 179.9446 -0.0439 -0.0097 180.0018 179.9061 -60.0713 59.9546 58.0999 178.1225 -61.8515 -58.1691 61.8535 -178.1206 0.0367 -179.9748 -180.0022 -0.0137 0.5814 -179.574 -179.2542 0.5903 179.9202 0.0835 -0.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409929 0.000000 7.551993 8.381188 0.000000 1.360935 2.273300 6.469652 0.000000 7.408383 8.830603 2.416444 6.652494 0.000000 3.654330 4.086257 4.295158 2.359493 5.036788 0.000000 2.273464 1.360866 7.028546 1.376064 7.579131 2.734320 0.000000 8.911450 10.266947 2.793063 8.116700 1.526817 6.354323 8.984695 0.000000 2.441231 3.574225 5.136263 1.379860 5.297464 1.387741 2.407464 6.747374 0.000000 4.104984 3.669027 5.098777 2.752975 6.219178 1.396920 2.375694 7.437907 2.434756 0.000000 3.574176 2.441053 6.472101 2.407300 7.427533 2.418721 1.379649 8.719924 2.828188 1.396944 0.000000 6.751491 7.855570 1.228076 5.792428 1.519082 3.854736 6.539195 2.531167 4.421175 4.912269 6.202801 0.000000 4.904016 5.559279 2.822014 3.713664 3.789820 1.473652 4.207898 4.990538 2.466942 2.473401 3.759413 2.460833 0.000000 1.442330 1.442095 8.633352 2.163709 8.706402 4.465105 2.163686 10.198140 3.521211 4.482512 3.520968 7.934518 5.866778 0.000000 5.277892 6.393010 2.381001 4.306552 2.545544 2.492257 5.096841 3.889870 2.938895 3.704318 4.889924 1.492990 1.340483 6.445181 0.000000 9.730529 11.300190 4.301550 9.090434 2.518578 7.554994 10.073991 1.519954 7.755641 8.722875 9.944446 3.877508 6.282031 11.081133 5.063338 0.000000 7.310279 8.758438 3.101297 6.614440 1.096109 5.152530 7.552348 2.158872 5.323889 6.322200 7.460104 2.133113 4.050151 8.595237 2.784348 2.768645 0.000000 7.097557 8.732580 3.111040 6.486343 1.096318 5.140146 7.540011 2.158044 5.162563 6.431782 7.551706 2.131959 4.041198 8.461572 2.765742 2.747410 1.781561 0.000000 9.357364 10.525990 2.743290 8.467442 2.162159 6.552953 9.217670 1.096560 7.110182 7.500939 8.821879 2.780779 5.151173 10.576503 4.188389 2.148477 2.496659 3.066794 0.000000 9.189251 10.493089 2.722088 8.359734 2.162744 6.527063 9.194489 1.096662 6.981858 7.572453 8.880624 2.761484 5.124967 10.462425 4.163072 2.146810 3.067503 2.511815 1.760718 0.000000 2.708313 4.400618 5.019365 2.127908 4.729944 2.186500 3.376036 6.218932 1.083392 3.436182 3.910560 4.118523 2.737830 4.037370 2.704145 7.082849 4.751711 4.428792 6.711043 6.484020 0.000000 5.191228 4.571717 4.892403 3.840238 6.378167 2.169120 3.360673 7.440762 3.420400 1.087266 2.145294 4.960810 2.697338 5.508730 4.001280 8.815921 6.532894 6.730367 7.374175 7.523600 4.343847 0.000000 4.427951 2.750600 7.219173 3.393722 8.356599 3.406743 2.154588 9.592655 3.912239 2.163059 1.084057 7.071434 4.634699 4.075463 5.833481 10.864108 8.389964 8.540570 9.621392 9.731506 4.994483 2.478278 0.000000 5.782064 6.124404 2.519523 4.517241 4.161942 2.173182 4.767928 5.107716 3.393176 2.651322 4.037187 2.666166 1.087515 6.616565 2.107929 6.526708 4.549219 4.553266 5.126088 5.103764 3.774629 2.436394 4.733255 0.000000 2.072091 2.072023 9.281797 2.915768 9.363963 5.174280 2.915808 10.840997 4.209316 5.191326 4.209200 8.600197 6.549207 1.096013 7.132667 11.709271 9.335336 9.026755 11.286860 11.029055 4.638800 6.197056 4.682451 7.264574 0.000000 2.072127 2.072082 9.286122 2.916206 9.207112 5.174086 2.916222 10.719460 4.209429 5.191124 4.209206 8.526854 6.548863 1.096093 7.037443 11.529321 8.974739 8.989547 11.069113 11.076089 4.646494 6.196292 4.682181 7.343647 1.781559 0.000000 4.787974 6.238419 3.302149 4.038061 2.647258 2.794243 5.043625 4.154136 2.722297 4.131738 5.116676 2.194706 2.139892 6.066881 1.083599 5.065860 2.628932 2.606712 4.587937 4.571015 2.163098 4.643994 6.134382 3.094741 6.763073 6.566058 0.000000 10.781191 12.297236 4.880161 10.102537 3.469157 8.468765 11.047141 2.158853 8.752328 9.583511 10.847380 4.682666 7.135418 12.121714 5.982354 1.094505 3.766543 3.751540 2.473903 2.473210 8.113836 9.593275 11.734600 7.261671 12.744744 12.588857 6.083100 0.000000 9.538099 11.265119 4.750622 9.010980 2.781615 7.662713 10.085260 2.168337 7.704974 8.912879 10.076282 4.187856 6.472667 10.931909 5.215077 1.094677 3.141211 2.558137 3.066868 2.503889 6.926861 9.108552 11.044244 6.814695 11.482743 11.399135 5.085901 1.771955 0.000000 9.700221 11.295351 4.763723 9.110931 2.780048 7.684710 10.106042 2.168021 7.821576 8.851795 10.024031 4.200688 6.493605 11.040945 5.235029 1.094642 2.579809 3.107138 2.506783 3.065518 7.140336 8.984988 10.946652 6.832087 11.731479 11.391055 5.100090 1.771925 1.774748 0.000000 1.5952502 0.1745240 0.1586068 -9.97595 -9.97282 -9.92240 -9.91884 -9.91614 -9.91580 -9.91482 -9.89972 -9.89254 -9.88039 -9.87310 -1.08433 -0.99636 -0.95727 -0.81458 -0.74454 -0.72016 -0.70909 -0.69249 -0.64855 -0.63202 -0.59722 -0.58945 -0.55305 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2.492944 1.397066 8.871843 2.893549 1.417337 0.000000 7.007626 8.043867 1.270743 5.944725 1.532465 3.892706 6.678038 2.579491 4.568770 4.954356 6.294726 0.000000 5.047765 5.669477 2.876466 3.778455 3.840421 1.463732 4.271946 5.069266 2.541605 2.479628 3.803403 2.491338 0.000000 1.486161 1.490980 8.935225 2.315974 9.090536 4.675960 2.313195 10.594013 3.677294 4.650440 3.684422 8.246055 6.082714 0.000000 5.523185 6.605939 2.416876 4.465233 2.562648 2.550664 5.265615 3.930422 3.084464 3.790193 5.030797 1.487395 1.371650 6.761130 0.000000 10.117046 11.618403 4.382317 9.354309 2.560386 7.673387 10.335294 1.543065 7.982971 8.858478 10.147781 3.945432 6.379084 11.523109 5.122895 0.000000 7.520258 9.017554 3.162073 6.757586 1.111742 5.218943 7.766479 2.190638 5.408998 6.484800 7.684291 2.153258 4.088395 8.908311 2.786147 2.793900 0.000000 7.510265 9.019647 3.168547 6.753589 1.111652 5.223184 7.770094 2.191663 5.403178 6.496547 7.694816 2.155094 4.094185 8.903247 2.784052 2.815480 1.765053 0.000000 9.598514 10.731533 2.742207 8.612539 2.167690 6.599433 9.372289 1.105969 7.235744 7.580837 8.946723 2.793483 5.189155 10.886517 4.197430 2.188231 2.553310 3.096895 0.000000 9.598151 10.748378 2.784693 8.621336 2.168619 6.621726 9.391914 1.105996 7.243292 7.614387 8.977518 2.815609 5.215316 10.892329 4.211307 2.188762 3.097031 2.538804 1.761692 0.000000 2.816997 4.486937 5.229861 2.163709 4.917605 2.214651 3.447657 6.443066 1.092451 3.473752 3.985837 4.282046 2.811398 4.207945 2.833685 7.316350 4.747317 4.731311 6.822122 6.817566 0.000000 5.273197 4.669420 4.803289 3.871870 6.405748 2.175156 3.390552 7.458302 3.457454 1.095412 2.170334 4.933459 2.662285 5.687637 4.032738 8.877508 6.680029 6.697479 7.405158 7.448886 4.374670 0.000000 4.499806 2.835877 7.227095 3.451818 8.511970 3.487067 2.177017 9.727928 3.985895 2.199389 1.092377 7.150942 4.678752 4.228975 5.973204 11.057202 8.644167 8.658420 9.745326 9.782135 5.078126 2.524096 0.000000 5.948851 6.238130 2.485507 4.602922 4.142227 2.188503 4.829167 5.113550 3.500222 2.641515 4.058486 2.628118 1.100658 6.848426 2.094357 6.554272 4.536796 4.548537 5.083877 5.122820 3.894116 2.349963 4.741693 0.000000 2.121767 2.121668 9.566187 3.044979 9.663558 5.358412 3.040263 11.169264 4.343641 5.332355 4.348156 8.859270 6.740786 1.103154 7.382259 12.065051 9.545154 9.367416 11.543463 11.406325 4.798751 6.349215 4.816561 7.509985 0.000000 2.121783 2.121720 9.566522 3.043896 9.654631 5.357179 3.039255 11.162181 4.342436 5.331360 4.347178 8.855723 6.739397 1.103185 7.378428 12.048423 9.361327 9.527295 11.399682 11.544888 4.797918 6.348219 4.815728 7.510537 1.840846 0.000000 5.046995 6.496156 3.362029 4.216559 2.687924 2.865411 5.260904 4.210923 2.852917 4.261914 5.317013 2.212578 2.163383 6.407776 1.098105 5.138263 2.640469 2.627956 4.629233 4.628240 2.232174 4.733094 6.345283 3.096221 6.992125 6.985449 0.000000 11.181313 12.618025 4.975884 10.377205 3.522485 8.599708 11.310748 2.198240 8.997029 9.722441 11.048325 4.769029 7.251288 12.573162 6.058409 1.105234 3.813106 3.829917 2.532817 2.533876 8.371908 9.654156 11.919546 7.307437 13.120619 13.105640 6.170471 0.000000 10.014908 11.628600 4.862071 9.340723 2.834194 7.812283 10.387965 2.202380 7.996576 9.053096 10.293695 4.276425 6.596227 11.445139 5.296833 1.106919 3.152147 2.636049 3.115229 2.561532 7.258030 9.152347 11.237391 6.875467 11.898651 12.015020 5.168562 1.785787 0.000000 10.012826 11.610019 4.834629 9.329813 2.831017 7.790177 10.367109 2.200469 7.986944 9.021415 10.263427 4.258824 6.572269 11.436986 5.282810 1.106813 2.609298 3.182174 2.558687 3.114244 7.259901 9.113125 11.201795 6.842991 12.029557 11.871099 5.166918 1.785938 1.786593 0.000000 1.6118128 0.1647347 0.1500368 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6478 LenP2D= 21227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.152082460893 -728.177098629530 -0.025016168636 -728.371967249476 -0.194868619946 -728.407799211609 -0.035831962133 -728.451302295086 -0.043503083476 -728.454237999154 -0.002935704068 -728.454754809058 -0.000516809904 -728.454792978645 -0.000038169587 -728.454800907976 -0.000007929331 -728.454961393136 -0.000160485159 -728.454961220663 0.000000172473 -728.454961553460 -0.000000332797 -728.454961576431 -0.000000022971 -728.454961593446 -0.000000017015 -728.454961593988 -0.000000000542 -728.454961594003 -0.000000000015 -728.454961594006 -0.000000000004 -728.454961594 17 7.262951599779e+02 -3.689732610621e+03 1.240017200616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13535099e+00 9.69644373e-01 2.38163335e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 -0.006545010 0.019221334 -0.002230877 -0.020209673 0.001318457 0.001189034 0.019071126 -0.051148814 -0.011912172 0.047545458 -0.006305586 -0.002297517 0.006589677 -0.011286557 -0.003209608 0.040766998 -0.013821384 -0.002280352 0.012969480 -0.041544282 0.004816348 0.000692220 0.000991517 0.000159342 -0.012870209 0.022711054 -0.001361664 -0.005921060 -0.010359148 -0.000923928 -0.005118333 -0.014958415 0.002927661 -0.023473071 0.043592645 0.009787549 -0.030726303 -0.009462657 0.000376464 -0.058805707 0.048335455 -0.001242918 0.028681665 0.005740940 -0.000095027 0.004384788 0.001066845 0.000333880 -0.003249631 0.006549879 0.006212788 -0.003441923 0.008563657 -0.002251309 -0.000534671 -0.005972041 0.002311975 -0.001034786 -0.004534065 -0.004529570 0.005958273 0.002561893 -0.001276534 0.004210484 -0.003467075 -0.000125271 -0.005347726 -0.003536365 0.000972786 0.007542061 -0.006038924 0.000345801 -0.002592399 0.000660110 -0.006491370 -0.001422045 0.002295118 0.006440852 -0.004468284 0.007934861 0.002242441 0.007478369 0.000038411 -0.000271167 -0.000316202 0.006564917 -0.004284547 0.000186437 0.004288219 0.006666909 0.058805707 0.015773941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.480829930313 -728.480857183869 -0.000027253556 -728.480855980137 0.000001203732 -728.480857478087 -0.000001497950 -728.480857487785 -0.000000009697 -728.480857505044 -0.000000017259 -728.480857505470 -0.000000000426 -728.480857505600 -0.000000000130 -728.480857505603 -0.000000000003 -728.480857506 9 7.249605014033e+02 -3.646146677753e+03 1.219128914675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828899 -18.825253 -18.739466 -10.031998 -9.988528 -9.986429 -9.976244 -9.935117 -9.930197 -9.928667 -9.925460 -9.923392 -9.908002 -9.898371 -9.885344 -9.878769 -1.045178 -0.962182 -0.932176 -0.805937 -0.740267 -0.713524 -0.705827 -0.689168 -0.646416 -0.627700 -0.589586 -0.579563 -0.550620 -0.517044 -0.487864 -0.481576 -0.475825 -0.463319 -0.455285 -0.418198 -0.414370 -0.414228 -0.410201 -0.375535 -0.375116 -0.373698 -0.357829 -0.357131 -0.346540 -0.332690 -0.332373 -0.327159 -0.319024 -0.318242 -0.301805 -0.301346 -0.289323 -0.278759 -0.253985 -0.226137 -0.194691 -0.191529 -0.103162 -0.051226 -0.028211 0.011673 0.028138 0.037066 0.057192 0.085406 0.089592 0.092822 0.098687 0.111836 0.115921 0.122111 0.131515 0.143531 0.154764 0.166095 0.167403 0.167882 0.181941 0.182343 0.184787 0.191200 0.205005 0.218444 0.219617 0.229484 0.232409 0.233750 0.235631 0.248897 0.262715 0.266576 0.270135 0.280394 0.281342 0.289577 0.292852 0.300150 0.303083 0.318129 0.320939 0.325180 0.337414 0.345239 0.348412 0.356597 0.357776 0.380014 0.381377 0.386618 0.388495 0.395167 0.402440 0.417174 0.422899 0.438374 0.447646 0.470830 0.472103 0.489108 0.493959 0.505730 0.508240 0.518898 0.530762 0.573561 0.577862 0.606551 0.611978 0.637482 0.647016 0.668222 0.732620 0.736764 0.755581 0.767055 0.781002 0.797498 0.804778 0.814882 0.840197 0.870487 0.886029 0.906028 0.930664 0.935945 0.943918 0.956141 0.966095 0.981086 1.008830 1.028451 1.043863 1.058909 1.062886 1.088247 1.100808 1.118535 1.121604 1.150274 1.160650 1.189092 1.203870 1.251899 1.269730 1.320617 1.412773 1.428205 1.452851 1.662661 1.730172 1.737810 22.268452 22.435005 22.456077 22.502076 22.543417 22.552638 22.582601 22.633305 22.655951 22.679243 22.700873 22.743026 22.774271 41.513683 41.525705 41.550723 29.116275 29.116348 29.117442 15.959616 15.953840 15.953467 15.956562 15.955226 15.954696 15.953735 15.955112 15.953903 15.953477 15.955876 15.958635 15.957693 2.310376 2.816953 2.613414 1.562201 1.652327 1.465618 1.678942 1.658812 1.601975 1.633733 1.692097 1.642487 1.601121 1.450118 1.481741 1.557683 1.194302 1.492905 1.531241 1.421329 1.043353 1.230014 1.516570 1.072145 1.515785 1.739296 1.413390 1.087044 1.488625 1.990255 2.516044 1.711824 1.579325 1.254316 1.472538 1.477736 1.258567 1.094522 1.477232 1.575749 1.820436 2.314204 1.658412 1.553202 1.828651 2.155452 1.718957 2.420309 2.025916 1.128544 1.128240 1.196395 1.828335 1.534245 1.218045 1.271608 1.235048 1.426472 0.906603 1.665067 1.339745 1.525008 1.925091 0.866881 1.463716 1.275965 1.723335 1.222591 1.015231 1.734870 1.702714 1.577402 1.643007 1.236098 1.285524 1.607546 1.871227 1.302012 1.340020 1.688671 1.208418 1.470385 1.256434 1.456550 1.386365 1.479046 1.320277 1.925020 1.769450 1.804849 2.005295 1.905805 1.394504 1.355351 1.959335 1.983851 2.447970 2.513625 1.435632 2.093496 2.076433 2.529822 1.562032 1.507853 2.609428 2.616159 1.434201 2.138442 2.439809 2.371937 2.762403 3.213956 2.127795 2.342185 2.249023 2.442552 2.243556 2.680400 2.418015 2.279295 2.659930 2.735291 2.464371 2.730021 2.521042 2.953210 2.584678 2.932277 2.936428 2.857831 2.855065 2.995039 3.040669 2.951720 2.813534 3.044758 2.487972 2.868106 2.561919 2.655266 2.563760 2.963034 2.632409 2.834905 2.901468 2.560838 2.819717 2.624111 2.804431 2.769316 2.836837 2.828603 2.813450 5.150884 5.458016 5.391232 57.408477 57.399849 57.403412 57.409540 57.407124 57.411480 57.401267 57.397107 57.387562 57.374281 57.402002 57.394380 57.384742 105.844565 105.839147 105.845310 7.249605014033D+02 PT1372.500S Mon May 8 21:07:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H -0.216132 -0.206099 -0.202650 0.171073 -0.507816 0.554781 0.149669 -0.364302 -0.513063 -0.417703 -0.343483 0.160650 -0.290778 -0.261801 -0.314641 -0.693290 0.230102 0.226475 0.220606 0.220867 0.263182 0.253424 0.258762 0.275080 0.241009 0.240449 0.228539 0.224548 0.206196 0.206343 0.00000 -9.98643 -9.97624 -9.93512 -9.93020 -9.92867 -9.92546 -9.92339 -9.90800 -9.89837 -9.88534 -9.87877 -1.04518 -0.96218 -0.93218 -0.80594 -0.74027 -0.71352 -0.70583 -0.68917 -0.64642 -0.62770 -0.58959 -0.57956 -0.55062 -0.51704 -0.48786 -0.48158 -0.47583 -0.46332 -0.45528 -0.41820 -0.41437 -0.41423 -0.41020 -0.37554 -0.37512 -0.37370 -0.35783 -0.35713 -0.34654 -0.33269 -0.33237 -0.32716 -0.31902 -0.31824 -0.30180 -0.30135 -0.28932 -0.27876 -0.25399 -0.22614 -0.19469 -0.19153 -0.10316 -0.05123 -0.02821 0.01167 0.02814 0.03707 0.05719 0.08541 0.08959 0.09282 0.09869 0.11184 0.11592 0.12211 0.13152 0.14353 0.15476 0.16609 0.16740 0.16788 0.18194 0.18234 0.18479 0.19120 0.20500 0.21844 0.21962 0.22948 0.23241 0.23375 0.23563 0.24890 0.26271 0.26658 0.27014 0.28039 0.28134 0.28958 0.29285 0.30015 0.30308 0.31813 0.32094 0.32518 0.33741 0.34524 0.34841 0.35660 0.35778 0.38001 0.38138 0.38662 0.38850 0.39517 0.40244 0.41717 0.42290 0.43837 0.44765 0.47083 0.47210 0.48911 0.49396 0.50573 0.50824 0.51890 0.53076 0.57356 0.57786 0.60655 0.61198 0.63748 0.64702 0.66822 0.73262 0.73676 0.75558 0.76706 0.78100 0.79750 0.80478 0.81488 0.84020 0.87049 0.88603 0.90603 0.93066 0.93594 0.94392 0.95614 0.96609 0.98109 1.00883 1.02845 1.04386 1.05891 1.06289 1.08825 1.10081 1.11853 1.12160 1.15027 1.16065 1.18909 1.20387 1.25190 1.26973 1.32062 1.41277 1.42821 1.45285 1.66266 1.73017 1.73781 22.26845 22.43501 22.45608 22.50208 22.54342 22.55264 22.58260 22.63330 22.65595 22.67924 22.70087 22.74303 22.77427 41.51368 41.52571 41.55072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82890 -18.82525 -18.73947 -10.03200 -9.98853 -9.98643 -9.97624 -9.93512 -9.93020 -9.92867 -9.92546 -9.92339 -9.90800 -9.89837 -9.88534 -9.87877 -1.04518 -0.96218 -0.93218 -0.80594 -0.74027 -0.71352 -0.70583 -0.68917 -0.64642 -0.62770 -0.58959 -0.57956 -0.55062 -0.51704 -0.48786 -0.48158 -0.47583 -0.46332 -0.45528 -0.41820 -0.41437 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0.00049 -0.00316 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85925 0.95409 0.90866 0.95657 1.11644 1.33355 0.17203 0.35946 0.47275 1.13242 0.85924 0.95520 0.90833 1.07771 1.00343 1.32365 0.31103 0.21390 0.46866 1.13254 0.85917 0.97530 0.86952 1.32118 1.07685 0.96644 0.44161 0.23244 0.36250 1.17438 0.81387 0.77145 0.32272 0.93964 0.77440 0.84945 -0.06409 0.01020 0.21121 1.17428 0.81413 0.72558 0.64966 0.87963 0.88685 0.90989 0.08037 0.16872 0.21011 1.17436 0.81397 0.75530 0.42094 0.91313 0.90416 0.78713 -0.13356 -0.40571 0.21873 1.17440 0.81392 0.77494 0.32364 0.74841 0.96819 0.84101 0.01237 -0.02990 0.20476 1.17428 0.81431 0.72399 0.60619 0.83901 0.88809 0.93289 0.06039 0.09791 0.21832 1.17429 0.81402 0.74349 0.57427 0.90516 0.93904 0.79650 0.13656 0.17054 0.23933 1.17439 0.81405 0.75220 0.56440 0.91128 0.93554 0.75749 0.10721 0.13548 0.24945 1.17432 0.81413 0.74596 0.54918 0.92801 0.91582 0.79345 0.07346 0.09995 0.24522 1.17465 0.81383 0.78891 0.36263 0.92793 0.86281 0.66282 0.04224 0.01059 0.18002 1.17444 0.81388 0.76054 0.56122 0.91770 0.96804 0.70340 -0.00243 0.17639 0.21335 1.17463 0.81398 0.77826 0.62185 0.76296 0.69818 1.02991 0.05566 0.05382 0.21399 1.17437 0.81396 0.74913 0.55338 0.90634 0.92980 0.78130 0.02919 0.10194 0.27396 1.17426 0.81436 0.72407 0.68719 0.89968 0.88644 0.91395 0.19559 0.17541 0.21975 0.50708 0.26818 0.50727 0.26750 0.51206 0.26885 0.51234 0.27024 0.51156 0.23431 0.51412 0.24097 0.51033 0.23319 0.50922 0.21859 0.51392 0.24335 0.51392 0.24341 0.51594 0.26724 0.51129 0.26657 0.51100 0.28389 0.51100 0.28385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H -0.265214 -0.253580 -0.237545 0.196762 -0.499216 0.551562 0.168270 -0.355384 -0.493217 -0.401506 -0.339503 0.173581 -0.286539 -0.203241 -0.313359 -0.690704 0.224743 0.225232 0.219089 0.217421 0.254133 0.244916 0.256481 0.272192 0.242730 0.242668 0.216825 0.222145 0.205108 0.205148 0.00000 -1.32095538e+00 1.05825429e+00 2.68845194e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3575 2.6898 0.0683 4.3027 -87.6109 -92.7874 -96.0099 5.8122 0.1649 0.0532 4.5252 -0.6513 -3.8739 5.8122 0.1649 0.0532 -123.5638 -26.7289 -9.6320 -51.0870 74.7352 -2.0031 -12.6354 1.2065 -3.5779 -0.4542 -7732.7052 -883.4953 -126.1467 -257.9074 -33.7909 16.2618 -9.2893 -31.0698 -7.9204 -1476.0573 -1341.0408 -171.5319 -3.6766 -10.6270 -31.5996 0 -728.4808575 9.257E-9 3.133E-5 3.3643622,-0.4842478,-2.8801144,4.3212595,0.1225814,0.0395384 C01 [X(C13H14O3)] -1.3209554 1.0582543 0.0268845 @ -0.000088916 -0.000001970 0.000005847 -0.000063898 0.000026669 0.000002791 -0.000023074 0.000055987 0.000017205 0.000109642 0.000055523 0.000003454 0.000035611 0.000053291 -0.000036738 0.000050649 0.000025440 -0.000006912 -0.000008168 -0.000116011 -0.000003757 0.000011413 -0.000009128 0.000023749 -0.000018809 0.000010708 0.000001667 -0.000019930 -0.000006361 0.000004735 -0.000000023 -0.000031155 -0.000012390 0.000034616 -0.000133530 -0.000008815 -0.000018239 -0.000021997 -0.000034552 0.000045220 0.000053616 0.000001162 -0.000010108 0.000022022 -0.000005163 0.000011738 0.000000687 0.000005852 -0.000007784 0.000004964 0.000022539 -0.000020109 0.000006866 0.000011498 -0.000016512 -0.000013817 -0.000002207 0.000008902 -0.000000766 -0.000018611 0.000010702 0.000010881 0.000004797 0.000011368 -0.000004199 -0.000011956 -0.000009413 -0.000001742 -0.000007565 0.000005189 -0.000011010 0.000011043 -0.000008647 0.000002399 -0.000011346 -0.000008810 -0.000001140 0.000014226 -0.000010225 0.000014772 0.000014324 0.000006542 -0.000004460 -0.000000501 -0.000005171 0.000013622 -0.000001162 -0.000003757 -0.000000161 0.000016782 204.13729999999993 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041979 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19187.inp" -scrdir="/scratch/" chk=000041979-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 000041979 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000034 0.101002 0.031570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.393194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.5763878365 188 440 188 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402795 0.000000 7.812706 8.538562 0.000000 1.416795 2.324434 6.620567 0.000000 7.734049 9.095925 2.451404 6.865475 0.000000 3.773026 4.205745 4.336450 2.414429 5.113231 0.000000 2.323415 1.410494 7.134617 1.415957 7.791571 2.809892 0.000000 9.256565 10.532182 2.850258 8.342777 1.538990 6.445571 9.195710 0.000000 2.515373 3.643571 5.305334 1.388974 5.481041 1.436375 2.457896 6.954006 0.000000 4.178565 3.749509 5.102418 2.776580 6.316070 1.426510 2.395004 7.532927 2.472061 0.000000 3.647880 2.519989 6.511351 2.456407 7.590088 2.492944 1.397065 8.871844 2.893548 1.417338 0.000000 7.007626 8.043867 1.270743 5.944726 1.532465 3.892706 6.678038 2.579491 4.568770 4.954356 6.294727 0.000000 5.047766 5.669478 2.876466 3.778456 3.840421 1.463732 4.271947 5.069266 2.541605 2.479628 3.803404 2.491338 0.000000 1.486162 1.490980 8.935226 2.315974 9.090537 4.675960 2.313196 10.594013 3.677294 4.650440 3.684421 8.246056 6.082715 0.000000 5.523185 6.605938 2.416877 4.465233 2.562648 2.550664 5.265615 3.930422 3.084464 3.790193 5.030797 1.487396 1.371650 6.761130 0.000000 10.117045 11.618403 4.382316 9.354309 2.560385 7.673387 10.335293 1.543065 7.982970 8.858478 10.147781 3.945432 6.379083 11.523109 5.122895 0.000000 7.520257 9.017554 3.162072 6.757586 1.111742 5.218943 7.766479 2.190639 5.408998 6.484800 7.684292 2.153258 4.088395 8.908311 2.786147 2.793900 0.000000 7.510265 9.019648 3.168547 6.753590 1.111653 5.223185 7.770095 2.191664 5.403178 6.496547 7.694817 2.155095 4.094185 8.903248 2.784052 2.815479 1.765053 0.000000 9.598513 10.731532 2.742206 8.612539 2.167690 6.599434 9.372289 1.105968 7.235743 7.580837 8.946724 2.793483 5.189154 10.886517 4.197430 2.188230 2.553309 3.096895 0.000000 9.598151 10.748377 2.784692 8.621336 2.168618 6.621725 9.391913 1.105995 7.243291 7.614387 8.977518 2.815608 5.215315 10.892329 4.211306 2.188762 3.097030 2.538803 1.761691 0.000000 2.816997 4.486937 5.229861 2.163709 4.917606 2.214651 3.447657 6.443067 1.092451 3.473753 3.985837 4.282047 2.811399 4.207945 2.833685 7.316350 4.747317 4.731312 6.822122 6.817566 0.000000 5.273197 4.669420 4.803289 3.871870 6.405748 2.175155 3.390552 7.458302 3.457453 1.095412 2.170334 4.933459 2.662285 5.687637 4.032738 8.877507 6.680028 6.697479 7.405158 7.448886 4.374670 0.000000 4.499807 2.835877 7.227096 3.451818 8.511970 3.487067 2.177017 9.727929 3.985895 2.199389 1.092377 7.150942 4.678752 4.228975 5.973203 11.057202 8.644167 8.658421 9.745326 9.782134 5.078126 2.524096 0.000000 5.948851 6.238130 2.485507 4.602923 4.142228 2.188503 4.829167 5.113551 3.500221 2.641515 4.058487 2.628118 1.100658 6.848427 2.094358 6.554272 4.536796 4.548538 5.083877 5.122820 3.894116 2.349963 4.741693 0.000000 2.121767 2.121669 9.566187 3.044979 9.663558 5.358411 3.040264 11.169265 4.343641 5.332355 4.348156 8.859270 6.740786 1.103153 7.382259 12.065050 9.545154 9.367417 11.543462 11.406325 4.798751 6.349215 4.816562 7.509985 0.000000 2.121783 2.121721 9.566522 3.043895 9.654631 5.357179 3.039256 11.162182 4.342436 5.331360 4.347178 8.855724 6.739397 1.103185 7.378428 12.048422 9.361327 9.527296 11.399682 11.544888 4.797917 6.348219 4.815729 7.510537 1.840845 0.000000 5.046995 6.496157 3.362029 4.216560 2.687924 2.865411 5.260905 4.210923 2.852917 4.261914 5.317014 2.212578 2.163383 6.407776 1.098105 5.138262 2.640469 2.627956 4.629233 4.628239 2.232174 4.733094 6.345283 3.096221 6.992125 6.985450 0.000000 11.181312 12.618025 4.975883 10.377205 3.522484 8.599707 11.310747 2.198239 8.997028 9.722441 11.048325 4.769029 7.251287 12.573162 6.058409 1.105234 3.813106 3.829917 2.532816 2.533876 8.371908 9.654155 11.919545 7.307437 13.120618 13.105640 6.170470 0.000000 10.014908 11.628600 4.862071 9.340724 2.834194 7.812283 10.387965 2.202380 7.996577 9.053096 10.293696 4.276425 6.596228 11.445139 5.296834 1.106920 3.152147 2.636048 3.115229 2.561532 7.258031 9.152347 11.237391 6.875468 11.898651 12.015020 5.168561 1.785787 0.000000 10.012826 11.610020 4.834628 9.329814 2.831017 7.790177 10.367109 2.200469 7.986944 9.021416 10.263427 4.258824 6.572269 11.436986 5.282810 1.106813 2.609298 3.182174 2.558687 3.114244 7.259901 9.113125 11.201795 6.842992 12.029557 11.871099 5.166918 1.785937 1.786594 0.000000 C13H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:16,8,5,13,10,15,11,9,14,6,12,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1C3CC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;;;s2s4;s5;s4s6;s6;s7s10;s3s5;s6;s1s2;s12s13;s8;s5;s5;s8;s8;s9;s10;s11;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6118127 0.1647347 0.1500368 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= 7750 NPrTT= 39718 LenC2= 6478 LenP2D= 21227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.195070157425 -727.773066396981 0.422003760444 -728.074245250064 -0.301178853083 -728.279843867522 -0.205598617458 -728.444247261049 -0.164403393527 -728.473978412654 -0.029731151605 -728.479293084593 -0.005314671939 -728.480514975032 -0.001221890439 -728.480826140300 -0.000311165268 -728.480852556219 -0.000026415920 -728.480853393106 -0.000000836886 -728.480848643428 0.000004749678 -728.480848747527 -0.000000104099 -728.480848759919 -0.000000012392 -728.480848887845 -0.000000127925 -728.480848899874 -0.000000012030 -728.480848900719 -0.000000000844 -728.480848900802 -0.000000000084 -728.480848900833 -0.000000000030 -728.480848901 19 7.249605369816e+02 -3.646146684509e+03 1.219128910790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208783. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 1.13D+03 3.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 3.75D+02 4.10D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 1.66D+00 1.42D-01. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.39D-03 4.23D-03. 64 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.10D-07 3.89D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 1.02D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.59D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.947 -5.482 147.403 0.505 0.290 77.821 584.969 -11.110 309.332 2.020 1.021 121.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.300S Mon May 8 21:13:41 2017 -18.82890 -18.82525 -18.73947 -10.03200 -9.98853 -9.98643 -9.97624 -9.93512 -9.93020 -9.92867 -9.92546 -9.92339 -9.90800 -9.89837 -9.88534 -9.87877 -1.04518 -0.96218 -0.93218 -0.80594 -0.74027 -0.71352 -0.70583 -0.68917 -0.64642 -0.62770 -0.58959 -0.57956 -0.55062 -0.51704 -0.48786 -0.48158 -0.47583 -0.46332 -0.45528 -0.41820 -0.41437 -0.41423 -0.41020 -0.37554 -0.37512 -0.37370 -0.35783 -0.35713 -0.34654 -0.33269 -0.33237 -0.32716 -0.31902 -0.31824 -0.30180 -0.30135 -0.28932 -0.27876 -0.25399 -0.22614 -0.19469 -0.19153 -0.10316 -0.05123 -0.02821 0.01167 0.02814 0.03707 0.05719 0.08541 0.08959 0.09282 0.09869 0.11184 0.11592 0.12211 0.13151 0.14353 0.15476 0.16610 0.16741 0.16788 0.18194 0.18235 0.18479 0.19120 0.20500 0.21844 0.21962 0.22948 0.23241 0.23375 0.23563 0.24890 0.26271 0.26658 0.27013 0.28040 0.28134 0.28958 0.29285 0.30015 0.30308 0.31813 0.32094 0.32518 0.33741 0.34524 0.34841 0.35660 0.35778 0.38002 0.38138 0.38662 0.38850 0.39517 0.40244 0.41717 0.42290 0.43837 0.44765 0.47083 0.47210 0.48911 0.49396 0.50573 0.50824 0.51890 0.53076 0.57356 0.57786 0.60655 0.61198 0.63748 0.64702 0.66822 0.73262 0.73676 0.75558 0.76706 0.78100 0.79750 0.80478 0.81488 0.84020 0.87049 0.88603 0.90603 0.93066 0.93594 0.94392 0.95614 0.96610 0.98109 1.00883 1.02845 1.04386 1.05891 1.06289 1.08825 1.10081 1.11853 1.12160 1.15027 1.16065 1.18909 1.20387 1.25190 1.26973 1.32062 1.41277 1.42821 1.45285 1.66266 1.73017 1.73781 22.26845 22.43501 22.45608 22.50208 22.54342 22.55264 22.58260 22.63331 22.65595 22.67925 22.70087 22.74303 22.77427 41.51368 41.52571 41.55072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H -0.265215 -0.253582 -0.237543 0.196763 -0.499224 0.551557 0.168270 -0.355333 -0.493210 -0.401507 -0.339504 0.173578 -0.286538 -0.203236 -0.313365 -0.690706 0.224742 0.225231 0.219077 0.217412 0.254132 0.244916 0.256481 0.272193 0.242727 0.242669 0.216829 0.222142 0.205102 0.205144 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 -0.265215 -0.253582 -0.237543 0.196763 -0.049252 0.551557 0.168270 0.081156 -0.239078 -0.156591 -0.083024 0.173578 -0.014346 0.282160 -0.096536 -0.058318 0.00000 1.31904464e+00 -1.06085938e+00 1.52047244e-02 3.05947054e+02 -5.48234254e+00 1.47402508e+02 5.05197938e-01 2.90131496e-01 7.78211428e+01 -20.5088 -11.3907 -4.3892 -2.7623 -0.0007 -0.0007 -0.0005 18.0350 26.7619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.5699 11.5785 26.6330 49.5195 62.8475 71.9637 142.8801 149.7952 202.5001 207.5308 227.7563 229.9196 265.9128 339.7667 358.2816 395.6020 424.1897 486.8931 512.6632 532.3174 592.8147 610.8001 676.6506 688.2942 719.1609 732.3292 764.6581 788.0536 811.5918 839.6608 849.8885 874.1640 880.3673 891.6478 921.3450 939.7116 942.3879 978.5271 1012.3025 1047.6490 1059.6785 1064.8288 1080.4197 1081.0808 1120.2138 1131.6584 1139.3702 1193.7676 1212.6134 1239.2397 1265.8552 1273.2224 1280.4358 1311.3854 1320.3884 1355.7440 1365.6801 1386.6075 1392.4908 1430.0812 1456.6655 1468.0833 1477.9459 1479.2037 1482.9807 1487.2770 1557.1713 1601.0608 1623.2549 1643.6812 2946.8879 2969.3364 2990.3663 3002.7812 3018.8890 3043.4622 3072.0334 3073.4071 3094.4558 3098.7347 3113.0608 3147.1365 3179.0203 3186.1626 2.2586 2.0256 3.0131 4.5192 4.8565 4.3095 4.3952 3.0175 6.5480 4.2871 1.0750 5.5128 5.2262 3.7467 4.1563 4.7356 2.7810 4.7452 6.5382 2.3939 6.3856 3.6985 8.2548 6.9180 2.6973 1.3711 6.1624 5.5923 1.3426 10.2933 1.4247 1.5261 2.6319 1.6281 2.8208 1.3501 3.7480 4.6015 1.1899 2.1631 3.5721 1.4562 2.7112 1.5724 1.0367 1.5550 2.0646 1.6178 1.3699 1.7239 1.8377 1.5044 1.0917 1.4402 2.2537 1.9026 1.3006 1.2250 3.6275 1.1008 4.2957 1.0620 1.0431 2.2576 1.0700 1.3675 7.9483 7.7215 8.1269 5.6955 1.0601 1.0358 1.0969 1.0612 1.0534 1.1000 1.0990 1.1017 1.0900 1.1191 1.0899 1.0901 1.0927 1.0959 0.0002 0.0002 0.0013 0.0065 0.0113 0.0131 0.0529 0.0399 0.1582 0.1088 0.0329 0.1717 0.2177 0.2548 0.3143 0.4367 0.2948 0.6628 1.0124 0.3997 1.3222 0.8130 2.2268 1.9310 0.8219 0.4332 2.1229 2.0462 0.5211 4.2758 0.6063 0.6871 1.2019 0.7627 1.4108 0.7024 1.9612 2.5960 0.7184 1.3988 2.3633 0.9728 1.8646 1.0828 0.7665 1.1733 1.5791 1.3584 1.1868 1.5598 1.7349 1.4368 1.0546 1.4593 2.3150 2.0605 1.4292 1.3876 4.1442 1.3265 5.3704 1.3486 1.3425 2.9105 1.3864 1.7822 11.3553 11.6619 12.6168 9.0661 5.4239 5.3810 5.7792 5.6375 5.6566 6.0031 6.1106 6.1315 6.1494 6.3311 6.2231 6.3612 6.5066 6.5547 10.9776 3.9384 0.2547 0.2660 5.3488 0.0478 1.0479 0.9190 0.7272 0.0268 0.0698 0.1980 16.2669 0.2852 0.2400 3.6385 5.0842 3.4698 27.3746 0.1062 0.7634 7.9124 0.1875 1.1166 4.2908 3.1101 7.7087 4.7962 55.7226 27.3505 0.2270 23.2767 41.6675 2.5519 1.8017 3.3934 11.6720 151.2866 45.1554 63.5109 29.3772 4.1284 51.7354 1.2865 0.0049 3.8735 156.8430 15.7894 0.4377 277.2993 108.8412 28.6808 0.2597 15.8820 27.9331 33.0655 0.4958 9.5331 114.4768 21.6759 170.5695 7.4830 12.5297 115.4329 13.7135 60.7851 377.3299 18.0917 10.2832 171.2622 32.4613 44.7892 11.5273 17.3349 132.3527 0.4890 58.0405 79.1985 0.4353 28.7663 15.5577 5.5111 2.8736 4.9225 8 8 8 6 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