Gaussian 09 GINC-KIMIK2063 CBGUSER 000034832 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 176.19339999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19873.inp" -scrdir="/scratch/" chk=000034832.chk nprocshared=4 mem=3GB #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 000034832 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 32 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 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 5 13 4 6 7 8 5 9 10 11 5 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 1.7123 1.7122 1.5376 1.544 1.5441 1.5455 1.4802 1.5643 1.5644 1.5696 1.3472 1.3952 1.0969 1.0956 1.0967 1.0982 1.0956 1.0926 1.1104 1.0912 1.0807 1.1059 1.0937 1.0951 1.0775 1.0983 1.0985 1.0974 1.0966 1.0966 1.3775 1.081 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 4 4 4 6 6 7 5 5 5 9 9 10 2 2 5 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 13 1 1 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 7 8 7 8 8 9 10 11 10 11 11 5 12 12 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 33 33 91.8055 109.659 109.6702 113.8585 109.1986 107.1716 107.1577 111.6423 111.6428 115.783 107.1326 105.0016 104.9879 122.492 121.6339 115.8741 119.0776 110.1073 130.8151 111.2757 112.7269 111.4454 105.6526 107.382 108.037 109.9469 112.4103 114.1623 106.3521 104.1541 109.2191 102.8448 113.6821 119.6747 95.2402 93.0765 122.3149 106.2342 118.5825 113.917 96.3176 96.6681 119.1483 120.4359 109.7299 108.9699 105.152 105.4292 106.2219 111.2767 111.8529 111.4189 107.1942 106.5993 108.2477 110.1702 128.0798 121.7447 112.043 120.3342 127.6225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 5 5 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 12 12 2 2 5 5 4 4 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 5 5 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 12 12 12 12 13 13 13 13 3 4 12 33 5 12 5 12 5 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 4 1 4 1 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 3 1 3 13 32 13 32 1 33 1 33 -179.9893 -0.007 0.0073 179.813 -150.0083 30.0034 90.0881 -89.9002 -29.9552 150.0565 176.3235 -65.186 56.4956 -63.4853 55.0053 176.6868 52.2714 170.7619 -67.5565 83.7992 -157.9302 -32.8118 -36.3851 81.8854 -152.9961 -152.1507 -33.8801 91.2383 -168.7415 -67.0702 90.1141 -47.2962 54.3752 -148.4405 69.8088 171.4801 -31.3356 -120.0288 59.9932 120.0768 -59.9012 0.0329 -179.9451 123.7893 -129.4035 18.6341 -113.6951 -6.8878 141.1497 -2.424 104.3833 -107.5792 60.428 -177.3786 -61.4594 -62.0873 60.1061 176.0253 -173.3677 -51.1743 64.7449 179.6925 -60.4419 60.8714 -56.701 63.1646 -175.5221 56.0957 175.9613 -62.7254 -179.9837 -0.0042 0.0053 179.9848 179.9892 0.8201 0.0002 -179.169 -0.0056 -179.7939 179.2254 -0.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 7229 LenP2D= 24298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00166 0.00196 0.00232 0.00297 0.00331 0.00411 0.01484 0.01735 0.02076 0.02239 0.02312 0.03332 0.04528 0.04621 0.04971 0.05187 0.05221 0.05260 0.05290 0.05318 0.05421 0.05443 0.05597 0.05627 0.05641 0.05651 0.05671 0.05949 0.06345 0.06907 0.07836 0.14251 0.15017 0.15203 0.15612 0.15678 0.15820 0.15888 0.15973 0.15988 0.15998 0.16001 0.16005 0.16024 0.16028 0.16048 0.16062 0.16089 0.16167 0.16235 0.16359 0.16416 0.17253 0.17651 0.20814 0.24113 0.24485 0.26106 0.26622 0.27628 0.27917 0.28041 0.28511 0.29163 0.29525 0.32407 0.32897 0.33302 0.33722 0.33864 0.33891 0.33895 0.33994 0.34046 0.34054 0.34074 0.34134 0.34210 0.34367 0.34485 0.34789 0.34893 0.35075 0.35889 0.36451 0.36865 0.37275 0.40011 0.46627 0.50295 0.53795 1.15205 RFO step: Lambda=-2.06555849D-07. 1 2 0.00092051 0.00000038 0.00000040 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.47989 3.35334 2.95112 2.95122 2.94872 2.93973 2.92951 2.95313 2.94240 2.95246 2.67104 2.75610 2.08930 2.08735 2.08865 2.08898 2.09229 2.07875 2.09069 2.08938 2.07627 2.09188 2.07956 2.08839 2.07659 2.09032 2.08816 2.08874 2.08764 2.08748 2.60201 2.05913 2.05634 1.59639 1.93538 1.91508 1.98113 1.85552 1.83551 1.93596 1.91112 1.97897 1.94065 1.93226 1.86005 1.83627 2.27666 2.05375 1.95171 1.97820 1.91538 2.38698 1.89985 1.95951 1.95196 1.86804 1.88385 1.89729 1.92169 1.92119 1.96240 1.88720 1.87950 1.88978 1.91037 1.92787 1.97752 1.88460 1.87349 1.88704 1.91827 1.96064 1.92057 1.89118 1.88923 1.88216 1.97949 1.90168 1.92948 1.87405 1.89081 1.88540 1.89993 1.95784 1.94790 1.87334 1.88871 1.89346 2.02550 2.14503 2.11264 1.93573 2.09403 2.25341 3.08435 0.00724 -0.00089 3.13549 -2.91989 0.27593 1.31873 -1.76863 -0.85820 2.33762 3.06046 -1.15777 0.98051 -1.14200 0.92296 3.06124 0.91226 2.97722 -1.16768 1.01143 3.09036 -1.08435 -1.08253 0.99640 3.10488 -3.06893 -0.99000 1.11848 -3.06828 -0.99545 1.12467 -0.94970 1.12313 -3.03993 1.04927 3.12209 -1.04097 -1.71533 1.33760 2.40041 -0.82984 0.33551 -2.89474 3.12454 -1.05159 1.04561 -0.96415 1.14291 -3.04308 1.02381 3.13086 -1.05512 1.13227 -3.06474 -0.99533 -1.02364 1.06254 3.13195 -3.02656 -0.94038 1.12903 3.11611 -1.09650 1.03258 -1.08545 0.98512 3.11421 0.96704 3.03760 -1.11649 -3.10131 0.12676 -0.01145 -3.06656 3.10874 -0.03947 0.01160 -3.13661 -0.00576 -3.14153 -3.14087 0.00655 0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00007 0.00001 0.00001 -0.00001 0.00016 0.00008 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00007 0.00003 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00022 -0.00016 -0.00006 -0.00012 -0.00003 0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00014 0.00000 0.00000 -0.00007 -0.00001 0.00006 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 0.00004 -0.00001 0.00004 0.00009 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00019 0.00022 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-0.00004 -0.00027 -0.00024 -0.00027 -0.00033 -0.00031 -0.00034 -0.00020 -0.00018 -0.00021 0.00024 -0.00002 0.00001 -0.00025 -0.00013 -0.00015 0.00006 0.00003 -0.00010 -0.00015 -0.00007 -0.00012 0.00007 0.00001 -0.00010 -0.00003 0.00004 -0.00005 0.00013 0.00005 0.00004 0.00006 0.00008 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00008 0.00011 0.00000 0.00004 0.00009 0.00001 -0.00019 0.00006 -0.00001 0.00012 -0.00009 -0.00001 -0.00011 -0.00004 0.00014 -0.00005 0.00005 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00006 -0.00008 0.00001 0.00001 0.00004 0.00006 0.00006 -0.00009 0.00004 -0.00004 -0.00003 -0.00002 -0.00006 0.00013 -0.00019 0.00006 0.00008 -0.00008 -0.00004 0.00011 -0.00002 0.00007 -0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00010 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-0.00043 -0.00042 -0.00045 -0.00050 -0.00071 -0.00072 -0.00073 -0.00069 -0.00070 -0.00071 -0.00075 -0.00076 -0.00078 -0.00015 -0.00016 -0.00003 -0.00004 0.00015 0.00007 0.00003 -0.00005 -0.00001 -0.00010 0.00007 -0.00002 3.48017 3.35336 2.95111 2.95119 2.94875 2.93967 2.92950 2.95318 2.94243 2.95244 2.67112 2.75623 2.08933 2.08735 2.08866 2.08901 2.09231 2.07876 2.09076 2.08939 2.07632 2.09193 2.07967 2.08836 2.07663 2.09033 2.08817 2.08873 2.08765 2.08749 2.60201 2.05915 2.05635 1.59638 1.93538 1.91489 1.98132 1.85553 1.83546 1.93600 1.91106 1.97901 1.94069 1.93217 1.86016 1.83622 2.27693 2.05353 1.95167 1.97807 1.91535 2.38713 1.89978 1.95961 1.95191 1.86801 1.88390 1.89730 1.92167 1.92127 1.96229 1.88719 1.87953 1.88981 1.91035 1.92782 1.97760 1.88466 1.87357 1.88690 1.91833 1.96038 1.92066 1.89116 1.88931 1.88222 1.97943 1.90165 1.92950 1.87408 1.89088 1.88537 1.89990 1.95789 1.94787 1.87333 1.88876 1.89343 2.02556 2.14502 2.11259 1.93575 2.09407 2.25335 3.08439 0.00727 -0.00090 3.13556 -2.92022 0.27546 1.31850 -1.76899 -0.85847 2.33722 3.05972 -1.15853 0.97979 -1.14295 0.92198 3.06030 0.91133 2.97627 -1.16860 1.01091 3.08986 -1.08481 -1.08295 0.99601 3.10452 -3.06932 -0.99036 1.11815 -3.06901 -0.99617 1.12379 -0.95036 1.12249 -3.04074 1.04861 3.12146 -1.04176 -1.71448 1.33847 2.40139 -0.82885 0.33650 -2.89375 3.12369 -1.05260 1.04456 -0.96504 1.14185 -3.04417 1.02288 3.12977 -1.05625 1.13181 -3.06522 -0.99586 -1.02399 1.06216 3.13153 -3.02699 -0.94083 1.12853 3.11540 -1.09722 1.03185 -1.08614 0.98442 3.11349 0.96628 3.03684 -1.11727 -3.10146 0.12660 -0.01148 -3.06660 3.10889 -0.03940 0.01163 -3.13666 -0.00577 3.14156 -3.14080 0.00653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000033 0.003616 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760134e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 5 13 4 6 7 8 5 9 10 11 5 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 1.8415 1.7745 1.5617 1.5617 1.5604 1.5556 1.5502 1.5627 1.5571 1.5624 1.4135 1.4585 1.1056 1.1046 1.1053 1.1054 1.1072 1.1 1.1063 1.1057 1.0987 1.107 1.1005 1.1051 1.0989 1.1061 1.105 1.1053 1.1047 1.1046 1.3769 1.0896 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 4 4 4 6 6 7 5 5 5 9 9 10 2 2 5 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 13 1 1 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 7 8 7 8 8 9 10 11 10 11 11 5 12 12 3 4 4 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 33 33 91.4662 110.8892 109.7259 113.5106 106.3135 105.1668 110.9224 109.4992 113.3864 111.1913 110.7101 106.5728 105.2107 130.4428 117.6714 111.8247 113.3424 109.7431 136.764 108.8536 112.2718 111.8391 107.0307 107.9366 108.7069 110.1049 110.0758 112.4373 108.1286 107.6876 108.2762 109.4562 110.4587 113.3038 107.9798 107.3432 108.1194 109.9087 112.3361 110.0408 108.3566 108.2449 107.8397 113.4164 108.9585 110.5508 107.3753 108.3354 108.0256 108.8583 112.1761 111.6065 107.3345 108.2151 108.4873 116.0528 122.9009 121.0452 110.9093 119.979 129.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 5 5 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 12 12 2 2 5 5 4 4 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 5 5 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 12 12 12 12 13 13 13 3 4 12 33 5 12 5 12 5 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 4 1 4 1 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 3 1 3 13 32 13 32 1 33 1 176.7202 0.415 -0.051 179.6502 -167.2973 15.8097 75.5579 -101.3351 -49.1711 133.9359 175.3513 -66.3355 56.1792 -65.4316 52.8816 175.3963 52.2688 170.582 -66.9033 57.9504 177.0648 -62.1285 -62.0246 57.0897 177.8965 -175.8369 -56.7225 64.0842 -175.7994 -57.0354 64.4389 -54.4136 64.3504 -174.1753 60.1188 178.8828 -59.643 -98.2813 76.6388 137.5336 -47.5463 19.2233 -165.8566 179.023 -60.2519 59.9089 -55.2415 65.4837 -174.3556 58.6599 179.385 -60.4542 64.8743 -175.5965 -57.028 -58.6501 60.8791 179.4477 -173.4092 -53.88 64.6886 178.5402 -62.8251 59.1628 -62.1917 56.443 178.4309 55.4071 174.0418 -63.9703 -177.692 7.2631 -0.656 -175.7009 178.1177 -2.2614 0.6644 -179.7147 -0.3298 180.0037 -179.9583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.008253 0.000000 2.754386 3.145584 0.000000 2.516546 1.537624 2.571469 0.000000 1.712344 2.530726 1.480182 1.347156 0.000000 4.947168 1.544028 4.540842 2.519074 3.741622 0.000000 4.747803 1.544097 3.768127 2.519303 3.338341 2.517195 0.000000 4.635737 1.545513 2.885035 2.583664 2.972765 2.486298 2.486131 0.000000 3.857426 3.306220 1.564305 3.209467 2.519111 4.449206 4.242840 2.379587 0.000000 3.857938 3.304817 1.564423 3.208907 2.519218 4.841672 3.266577 3.034059 2.517201 0.000000 2.996257 4.692989 1.569630 3.896368 2.583760 6.051691 5.247147 4.393870 2.486346 2.486213 0.000000 2.568994 2.561473 3.766963 1.395179 2.324173 2.882931 3.361308 3.833644 4.467396 4.466991 4.856242 0.000000 1.712229 3.733076 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32 H 1S 2S 33 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74101 1.22740 0.97712 1.00723 1.08726 0.82605 1.79948 1.79390 1.80541 0.20945 0.21078 0.20955 0.72944 0.65121 0.79298 0.47142 0.30572 0.82239 1.17435 0.81391 0.72587 0.50766 0.85972 0.85780 0.86007 -0.00766 -0.00041 -0.06972 1.17435 0.81392 0.72567 0.50903 0.86325 0.85845 0.85752 -0.02414 -0.09104 -0.05345 1.17428 0.81380 0.75150 0.31972 0.91304 0.91593 0.81645 -0.36145 -0.18138 0.18841 1.17424 0.81365 0.72986 0.78067 0.94267 0.85588 0.86127 0.06994 -0.01647 0.35874 1.17425 0.81420 0.72668 0.71455 0.87649 0.92553 0.91157 0.17344 0.22720 0.22689 1.17424 0.81416 0.72488 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2.596889 5.170951 3.502819 3.556612 2.566614 0.000000 2.901969 4.997272 1.562375 3.960351 2.568129 6.413624 5.301214 5.155078 2.505188 2.478295 0.000000 2.605537 2.584837 3.917380 1.458464 2.378602 2.826173 3.495769 3.799631 4.617705 4.702972 4.823899 0.000000 1.774510 3.826006 4.058317 2.405624 2.589816 4.197265 4.635426 4.910069 4.811156 5.110159 4.539278 1.376923 0.000000 6.144578 2.185699 5.701461 3.520833 4.820952 1.105611 2.755243 2.614696 5.950205 5.633663 7.171076 3.925960 5.298634 0.000000 5.222308 2.228597 5.532483 2.900633 4.301198 1.104579 2.699989 3.467965 6.108453 5.674391 6.798759 2.733534 4.056634 1.777029 0.000000 5.091041 2.223692 5.251276 2.813257 4.120710 1.105265 3.488843 2.786071 5.368761 5.676626 6.621662 2.810616 4.070644 1.787917 1.795780 0.000000 4.879616 2.200613 4.538348 2.776233 3.684089 2.743049 1.105443 3.525253 5.574673 4.145315 5.642545 3.305748 4.372850 3.150179 2.481202 3.745882 0.000000 5.993034 2.201544 4.911638 3.519175 4.422543 2.700831 1.107191 2.786488 5.590065 4.230639 6.255722 4.410583 5.636083 2.492968 2.958774 3.752329 1.791517 0.000000 4.819192 2.226022 3.458906 2.843247 3.223652 3.489608 1.100029 2.878181 4.448367 2.627053 4.638095 3.991298 4.924395 3.759480 3.749071 4.387709 1.780726 1.788805 0.000000 6.043720 2.188731 4.600249 3.550550 4.341813 2.640424 2.802636 1.106347 4.508328 4.315591 6.157847 4.632239 5.845245 2.294694 3.634886 3.064041 3.792818 2.566021 3.230559 0.000000 4.957061 2.201103 3.845064 2.844128 3.466575 2.742093 3.530325 1.105651 3.419405 4.181940 5.358367 3.828743 4.840768 2.984308 3.799893 2.592510 4.372727 3.801901 3.889943 1.789315 0.000000 4.954894 2.231485 2.977373 2.941285 3.153282 3.474370 2.854094 1.098715 2.860670 2.722504 4.512141 4.324874 5.258858 3.630549 4.376802 3.828903 3.884550 3.149700 2.730630 1.776480 1.784723 0.000000 4.581412 4.949546 2.201284 4.495864 3.506817 6.316719 5.580339 4.264033 1.106976 2.770865 2.719221 5.689293 5.848149 6.801955 7.083665 6.369278 6.351517 6.228377 5.015443 5.119621 4.223083 3.407177 0.000000 4.220156 3.520889 2.227161 3.306545 2.817348 4.720841 4.476783 2.673562 1.100458 2.887192 3.495024 4.521304 4.990716 5.175552 5.589603 4.681033 5.312026 5.055386 4.225487 3.586611 2.452138 2.074333 1.789885 0.000000 3.404579 4.586717 2.201611 3.748142 2.781762 5.731760 5.579751 4.178599 1.105129 3.524070 2.735906 4.612485 4.570090 6.419959 6.432059 5.542766 6.188355 6.369781 5.285264 5.204146 3.824677 3.717090 1.792405 1.782545 0.000000 4.683804 3.035047 2.234259 3.274585 2.937741 4.558662 2.891637 2.741607 2.846747 1.098886 3.476773 4.709424 5.388658 4.849296 5.170078 5.129586 3.750332 3.421496 2.091898 3.343251 3.519809 1.856577 3.115833 2.733893 3.883830 0.000000 4.881495 4.634715 2.183363 4.425239 3.535116 6.191900 4.500064 4.351375 2.799822 1.106147 2.630547 5.755121 6.070407 6.584120 6.746978 6.666685 5.179427 5.112826 3.560750 5.029606 4.914536 3.370108 2.547631 3.248396 3.779696 1.776823 0.000000 4.135473 3.819237 2.203044 3.518309 2.836853 5.330037 3.344200 4.146981 3.531289 1.105007 2.748653 4.701045 5.057417 5.827758 5.631975 5.966370 3.742595 4.136566 2.362795 4.843947 4.888904 3.479126 3.792068 3.894053 4.373801 1.786775 1.789151 0.000000 3.995844 5.709423 2.186115 4.860310 3.515185 7.191438 5.921237 5.643007 2.733275 2.643373 1.105311 5.846961 5.631636 7.851772 7.654459 7.428939 6.369843 6.781074 5.135227 6.573110 5.873140 4.834062 2.479292 3.750232 3.095331 3.649426 2.312597 3.032598 0.000000 2.617611 5.489804 2.228097 4.267969 2.869739 6.779211 6.017918 5.653496 2.734433 3.473268 1.104730 4.895229 4.364891 7.618642 7.157710 6.822167 6.310193 7.007686 5.488957 6.716265 5.658495 5.120801 3.030632 3.771345 2.500308 4.382857 3.644069 3.795019 1.780386 0.000000 2.916880 5.209345 2.220876 4.129626 2.832062 6.600222 5.266381 5.636395 3.493607 2.758844 1.104644 4.849874 4.482749 7.388940 6.820000 6.921139 5.418612 6.265970 4.563006 6.603305 5.974434 5.061170 3.754694 4.388935 3.754669 3.808869 3.013792 2.567390 1.790327 1.792928 0.000000 3.651092 2.815141 4.913459 2.245199 3.405064 2.437801 3.681378 4.101345 5.536663 5.564024 5.895334 1.089644 2.151918 3.506950 2.065789 2.359189 3.360696 4.416737 4.415375 4.739012 4.114896 4.831462 6.615036 5.291188 5.548891 5.420418 6.642695 5.530165 6.902953 5.982609 5.897885 0.000000 2.502547 4.798132 5.075151 3.457388 3.652742 4.947968 5.574176 5.918008 5.791559 6.158082 5.388124 2.229437 1.088169 6.050181 4.658705 4.727831 5.185923 6.544904 5.918406 6.816532 5.786128 6.323092 6.816636 5.999237 5.434490 6.469256 7.098133 6.049897 6.488458 5.084135 5.258319 2.626833 0.000000 0.8695345 0.6312137 0.4390053 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 7163 LenP2D= 23870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.14D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -865.988442200558 -866.059883038346 -0.071440837788 -866.431527284330 -0.371644245984 -866.441762083996 -0.010234799666 -866.469903935853 -0.028141851858 -866.471217269942 -0.001313334089 -866.471376999580 -0.000159729638 -866.471401960005 -0.000024960425 -866.471402443152 -0.000000483146 -866.471490094078 -0.000087650926 -866.471490830585 -0.000000736507 -866.471490809467 0.000000021118 -866.471490842331 -0.000000032864 -866.471490844452 -0.000000002121 -866.471490844751 -0.000000000299 -866.471490844814 -0.000000000063 -866.471490844795 0.000000000019 -866.471490845 17 8.641044884863e+02 -4.017704068695e+03 1.294539374676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52255840e-01 -4.66372341e-01 1.54631835e-03 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 16 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 1 1 1 1 1 1 0.049381960 0.039217074 0.000043026 0.007420600 -0.002884944 0.001885614 0.015545467 -0.045134962 0.002638150 -0.046995194 -0.059163495 -0.003056050 0.027769760 -0.016025410 0.001087610 -0.003646149 -0.000545434 -0.001508978 -0.012992292 0.008418237 0.011379929 -0.080436792 -0.031819221 -0.006872205 0.066707996 0.011181690 -0.036092232 0.021488601 0.008057248 0.013388865 -0.008963669 0.008410100 0.005328064 -0.001964789 0.031027926 0.001787172 -0.025735435 0.029259378 0.000681122 -0.001015192 -0.006527081 0.000592860 -0.001457380 0.005938769 0.003258616 0.001289174 0.002224287 -0.005560199 -0.006318466 0.003141555 0.001518062 -0.000363519 -0.007008090 -0.001129563 0.006491850 -0.000627238 0.000716422 -0.018591023 -0.003006088 0.003683617 0.013691228 0.003605735 0.003341280 0.016838459 0.012146438 -0.000645708 0.016086794 0.006699093 0.000445688 -0.013471035 0.002613754 0.000846459 -0.010435607 -0.006679937 0.004771380 -0.012595427 -0.000100741 -0.005206060 0.006785538 -0.002575193 -0.002521299 0.002089174 0.003931123 0.005567727 -0.001853091 -0.005692994 -0.000497325 -0.000238114 0.003773541 -0.004725530 0.001257011 0.005387669 0.005603446 -0.005810291 -0.002463664 -0.000666700 0.000039855 0.005220875 -0.000083263 0.080436792 0.018173334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.563200578438 -866.563219581443 -0.000019003005 -866.563219469146 0.000000112297 -866.563219615154 -0.000000146009 -866.563219626687 -0.000000011533 -866.563219628226 -0.000000001539 -866.563219628381 -0.000000000155 -866.563219628362 0.000000000019 -866.563219628401 -0.000000000038 -866.563219628 9 8.628579535620e+02 -3.947420039595e+03 1.260092464542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.099406 -9.929459 -9.928089 -9.922849 -9.912394 -9.907615 -9.893341 -9.883137 -9.882225 -9.881378 -9.880431 -9.879982 -9.877940 -7.701339 -5.723195 -5.718282 -5.713198 -0.793886 -0.738005 -0.734660 -0.650499 -0.637495 -0.618639 -0.617551 -0.610959 -0.605484 -0.534037 -0.507843 -0.486420 -0.442341 -0.437124 -0.396321 -0.392443 -0.390593 -0.383916 -0.376886 -0.373607 -0.351715 -0.347747 -0.337580 -0.335037 -0.324120 -0.317624 -0.315338 -0.311603 -0.302436 -0.299504 -0.288905 -0.286487 -0.280787 -0.273711 -0.265293 -0.208726 -0.188930 -0.036854 0.009406 0.031417 0.061074 0.080302 0.098512 0.101111 0.104200 0.106423 0.114685 0.120583 0.126843 0.132273 0.144367 0.148022 0.156021 0.158632 0.165078 0.166892 0.174641 0.177233 0.179191 0.190220 0.194641 0.200142 0.209742 0.214215 0.218939 0.232943 0.235242 0.246349 0.257844 0.261640 0.277243 0.283533 0.286238 0.296802 0.299075 0.306020 0.311873 0.320893 0.330376 0.340002 0.352160 0.359809 0.372240 0.383336 0.388128 0.393628 0.394919 0.400632 0.408329 0.418657 0.431860 0.436764 0.442389 0.452630 0.472610 0.484578 0.489413 0.506278 0.529074 0.538286 0.547856 0.562895 0.587132 0.615341 0.616372 0.643463 0.688614 0.705119 0.723809 0.733411 0.775868 0.816543 0.870950 0.890968 0.930082 0.960051 0.962511 0.983412 0.991382 0.997486 1.005963 1.047179 1.057127 1.085836 1.091855 1.109326 1.131153 1.138747 1.144241 1.160138 1.178927 1.188993 1.196658 1.214249 1.224006 1.246754 1.267243 1.281624 1.298383 1.322372 1.341997 1.369232 1.404430 1.472699 5.119973 5.174996 5.322591 7.444771 22.392257 22.526693 22.585177 22.602804 22.637401 22.643975 22.653510 22.657526 22.698524 22.701062 22.723133 22.780380 191.704041 121.095878 15.961246 15.956075 15.961157 15.954262 15.956167 15.954179 15.955955 15.955991 15.956074 15.956172 15.955945 15.956064 18.391463 17.453098 17.459661 17.469300 1.617958 1.356161 1.447045 1.938263 1.588173 1.308770 1.308225 1.357225 1.427715 1.543010 1.359445 1.528463 1.144257 1.263432 0.984027 0.967853 1.067197 1.095888 1.123902 1.070770 1.085901 1.085099 1.203348 1.040361 1.158844 1.085430 1.084018 1.157911 1.358569 1.513433 1.284064 1.258483 1.358193 1.409180 1.616467 1.618145 1.265063 1.642541 1.964948 1.480808 2.020472 1.220088 1.060491 1.135881 1.081421 1.049815 1.058501 1.242487 1.278840 1.184614 1.184311 1.065521 1.132798 1.134096 1.051301 1.002755 1.056335 1.019347 1.236986 1.277495 1.038178 1.200860 1.297831 1.245660 1.320973 1.367978 1.342749 1.469303 1.432843 1.576688 1.509920 1.204606 1.214713 1.354926 1.385543 1.670098 1.173011 1.418320 1.728449 1.649678 1.834985 1.568914 1.966280 1.756079 1.929167 1.570683 1.445068 1.142074 2.133576 2.380923 2.328919 2.069752 2.117656 2.063256 2.034375 2.315935 2.269271 2.382609 1.843667 1.919107 2.218188 2.050222 2.577985 2.613169 2.737951 1.816587 2.250574 2.190401 2.099612 2.134112 2.622456 2.690942 2.941448 2.895418 2.881294 3.114575 2.920225 3.079551 3.048117 3.061967 3.115280 2.716264 2.701839 2.666737 2.630488 2.770223 2.609220 2.688580 2.537748 2.635906 2.672264 3.046839 2.802367 2.635333 2.794969 2.647689 2.691084 2.817612 2.717178 2.783191 2.717878 3.213937 3.140890 3.022567 13.840723 13.879534 13.877475 29.787342 57.409423 57.406362 57.399417 57.393627 57.399124 57.399250 57.398916 57.395871 57.398556 57.395737 57.388797 57.396709 495.266932 8.628579535620D+02 PT5418.100S Mon May 8 17:00:12 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 31 32 33 S 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 H H H H H H 0.332211 0.278416 0.366453 0.649694 -0.570455 -0.770810 -0.797275 -0.869552 -0.858956 -0.805300 -0.795160 -0.271399 -0.625516 0.221917 0.209639 0.225333 0.217293 0.226028 0.254384 0.230220 0.247487 0.250228 0.256455 0.246708 0.239584 0.265092 0.216942 0.222817 0.227460 0.235009 0.222634 0.253340 0.269077 0.00000 -9.90761 -9.89334 -9.88314 -9.88222 -9.88138 -9.88043 -9.87998 -9.87794 -7.70134 -5.72320 -5.71828 -5.71320 -0.79389 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74106 1.22732 0.97805 1.00729 1.08824 0.85488 1.79750 1.79226 1.80573 0.21028 0.21150 0.20996 0.69630 0.62398 0.78943 0.50142 0.39332 0.85394 1.17441 0.81394 0.72312 0.54525 0.84477 0.84847 0.85678 0.02803 0.04093 -0.01468 1.17441 0.81395 0.72373 0.53039 0.84248 0.84802 0.86009 0.05438 -0.01018 -0.02191 1.17442 0.81389 0.74802 0.42706 0.87992 0.89108 0.79930 -0.34194 -0.19409 0.19391 1.17453 0.81374 0.72597 0.84168 0.90503 0.78454 0.82588 0.00064 0.05946 0.33329 1.17428 0.81420 0.72516 0.71567 0.86269 0.91834 0.91445 0.16076 0.22758 0.22732 1.17427 0.81421 0.72396 0.72117 0.92711 0.91534 0.85625 0.23240 0.22717 0.13709 1.17426 0.81423 0.72384 0.71643 0.92399 0.87675 0.90200 0.21014 0.17767 0.20564 1.17428 0.81421 0.72419 0.71826 0.92414 0.90744 0.86509 0.22207 0.21021 0.14762 1.17427 0.81423 0.72421 0.71490 0.92639 0.88877 0.88670 0.21118 0.19223 0.18339 1.17428 0.81422 0.72440 0.72054 0.86475 0.91266 0.92122 0.16498 0.19432 0.23042 1.17437 0.81405 0.75370 0.48944 0.94231 0.89016 0.79280 0.14881 -0.03830 0.25836 1.17438 0.81412 0.74679 0.69164 0.82616 0.95925 0.83022 0.03880 0.19541 0.31207 0.51210 0.27273 0.51369 0.27596 0.51122 0.26255 0.51083 0.26863 0.51137 0.28198 0.51668 0.23517 0.51140 0.28113 0.51056 0.27031 0.51837 0.26876 0.51118 0.28166 0.51585 0.23820 0.51059 0.26750 0.51755 0.26742 0.51115 0.27908 0.51057 0.26859 0.51161 0.27591 0.51151 0.26322 0.51009 0.25825 0.51673 0.23192 0.50852 0.22977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S 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 H H H H H H 0.217523 0.138968 0.184628 0.608426 -0.464755 -0.740452 -0.728957 -0.724958 -0.707526 -0.716275 -0.721784 -0.225706 -0.588838 0.215172 0.210353 0.226230 0.220538 0.206647 0.248150 0.207472 0.219126 0.212878 0.207161 0.245948 0.221912 0.215027 0.209771 0.220842 0.212478 0.225273 0.231661 0.251358 0.261707 0.00000 -1.80972666e-01 -4.53004411e-01 4.83739178e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4600 -1.1514 0.1230 1.2460 -85.0458 -87.2757 -92.0337 -2.6166 0.5668 -0.7195 3.0726 0.8427 -3.9153 -2.6166 0.5668 -0.7195 -26.5824 8.3985 20.3251 -16.9186 -8.2536 6.7735 -7.5718 -4.8776 2.3637 0.0389 -2012.2046 -1350.0599 -492.0359 -90.5092 11.3569 -88.2393 44.8367 19.8984 76.9402 -560.4708 -424.6548 -337.6137 19.1441 8.1770 -21.1110 0 -866.5632196 3.458E-9 2.462E-5 2.2844008,0.6265239,-2.9109247,-1.9453884,0.4213962,-0.5349189 C01 [X(C12H20S1)] -0.1809727 -0.4530044 0.0483739 @ 0.000010474 0.000030531 -0.000005646 0.000006978 0.000007679 -0.000121049 0.000008290 -0.000006991 -0.000030458 -0.000032397 -0.000111733 0.000070600 0.000036321 0.000002665 0.000002475 0.000010881 -0.000002493 0.000000507 -0.000011214 -0.000017068 0.000030105 -0.000071301 0.000029854 0.000000463 0.000051685 0.000066324 -0.000032886 0.000016581 0.000000500 0.000028327 -0.000001974 -0.000007506 0.000018710 -0.000010049 0.000036935 0.000006758 -0.000020464 0.000025503 -0.000000851 0.000000068 -0.000008959 0.000003113 -0.000010816 -0.000012875 -0.000007883 0.000008615 0.000008542 -0.000007034 -0.000009553 0.000002719 0.000004629 -0.000004770 -0.000004258 0.000003169 0.000009056 0.000003244 -0.000009942 -0.000016791 -0.000014632 0.000002969 0.000005128 -0.000007840 0.000003975 0.000009380 -0.000008091 0.000008602 0.000011287 -0.000018632 0.000008788 0.000006262 -0.000015198 0.000011351 0.000002840 -0.000001628 0.000011042 -0.000004913 0.000003381 -0.000012814 0.000008864 0.000000240 0.000005269 0.000004388 -0.000001987 0.000005557 -0.000005184 0.000000074 0.000003823 0.000004077 0.000004119 0.000000723 -0.000006168 0.000008102 0.000004801 -0.000000907 0.000007542 -0.000008619 -0.000004673 0.000001936 0.000001425 176.19339999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000034832 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.19339999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15317.inp" -scrdir="/scratch/" chk=000034832-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034832 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 32 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 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000436 0.000091 0.030313 0.009294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.023680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.9063809572 178 404 178 54 54 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222187 0.000000 2.838394 3.560989 0.000000 2.673461 1.561665 2.755684 0.000000 1.841478 2.701926 1.550232 1.413455 0.000000 5.118609 1.561719 5.017097 2.572350 3.944869 0.000000 4.916840 1.560398 4.014585 2.553153 3.399685 2.498564 0.000000 4.981604 1.555638 3.594015 2.607118 3.284834 2.475927 2.566812 0.000000 3.687081 4.056605 1.562728 3.473947 2.542170 5.369204 4.861857 3.530493 0.000000 4.106568 3.609331 1.557050 3.367382 2.596889 5.170951 3.502819 3.556612 2.566614 0.000000 2.901970 4.997271 1.562374 3.960351 2.568129 6.413623 5.301214 5.155078 2.505187 2.478294 0.000000 2.605538 2.584836 3.917380 1.458464 2.378602 2.826172 3.495768 3.799631 4.617706 4.702972 4.823899 0.000000 1.774510 3.826005 4.058317 2.405624 2.589816 4.197265 4.635426 4.910069 4.811156 5.110160 4.539278 1.376924 0.000000 6.144578 2.185699 5.701461 3.520833 4.820952 1.105611 2.755242 2.614696 5.950206 5.633664 7.171076 3.925960 5.298633 0.000000 5.222308 2.228597 5.532483 2.900633 4.301198 1.104579 2.699989 3.467965 6.108453 5.674392 6.798759 2.733533 4.056634 1.777028 0.000000 5.091040 2.223692 5.251276 2.813256 4.120709 1.105264 3.488843 2.786072 5.368761 5.676626 6.621662 2.810615 4.070643 1.787917 1.795780 0.000000 4.879617 2.200614 4.538348 2.776233 3.684089 2.743049 1.105443 3.525254 5.574674 4.145315 5.642545 3.305748 4.372851 3.150179 2.481202 3.745882 0.000000 5.993034 2.201544 4.911638 3.519175 4.422543 2.700831 1.107191 2.786487 5.590065 4.230640 6.255722 4.410583 5.636083 2.492968 2.958774 3.752328 1.791517 0.000000 4.819193 2.226022 3.458906 2.843247 3.223652 3.489608 1.100029 2.878180 4.448367 2.627054 4.638095 3.991297 4.924396 3.759480 3.749071 4.387709 1.780727 1.788804 0.000000 6.043720 2.188731 4.600249 3.550550 4.341813 2.640424 2.802636 1.106347 4.508329 4.315591 6.157847 4.632239 5.845244 2.294694 3.634886 3.064041 3.792818 2.566022 3.230559 0.000000 4.957061 2.201103 3.845064 2.844127 3.466574 2.742092 3.530324 1.105651 3.419405 4.181941 5.358366 3.828742 4.840767 2.984308 3.799893 2.592510 4.372727 3.801900 3.889943 1.789315 0.000000 4.954895 2.231486 2.977373 2.941286 3.153282 3.474370 2.854094 1.098715 2.860670 2.722504 4.512141 4.324874 5.258858 3.630550 4.376802 3.828904 3.884550 3.149700 2.730629 1.776481 1.784724 0.000000 4.581412 4.949546 2.201284 4.495865 3.506817 6.316719 5.580338 4.264032 1.106975 2.770865 2.719221 5.689293 5.848150 6.801955 7.083664 6.369277 6.351517 6.228376 5.015443 5.119621 4.223083 3.407177 0.000000 4.220156 3.520889 2.227161 3.306545 2.817349 4.720841 4.476783 2.673561 1.100458 2.887192 3.495023 4.521304 4.990716 5.175553 5.589603 4.681033 5.312026 5.055386 4.225486 3.586611 2.452139 2.074332 1.789884 0.000000 3.404579 4.586717 2.201611 3.748143 2.781763 5.731760 5.579751 4.178600 1.105130 3.524070 2.735907 4.612486 4.570090 6.419960 6.432059 5.542765 6.188355 6.369781 5.285264 5.204146 3.824677 3.717091 1.792406 1.782545 0.000000 4.683805 3.035047 2.234259 3.274585 2.937742 4.558662 2.891638 2.741607 2.846747 1.098887 3.476773 4.709424 5.388658 4.849296 5.170078 5.129586 3.750333 3.421495 2.091898 3.343251 3.519809 1.856576 3.115833 2.733893 3.883831 0.000000 4.881495 4.634715 2.183363 4.425239 3.535116 6.191900 4.500065 4.351375 2.799822 1.106147 2.630546 5.755121 6.070407 6.584121 6.746978 6.666686 5.179428 5.112827 3.560751 5.029606 4.914536 3.370108 2.547630 3.248395 3.779697 1.776823 0.000000 4.135474 3.819237 2.203043 3.518309 2.836852 5.330037 3.344199 4.146980 3.531288 1.105006 2.748653 4.701045 5.057417 5.827757 5.631974 5.966369 3.742595 4.136565 2.362795 4.843946 4.888903 3.479125 3.792067 3.894052 4.373801 1.786774 1.789151 0.000000 3.995844 5.709422 2.186115 4.860310 3.515185 7.191438 5.921237 5.643007 2.733274 2.643373 1.105311 5.846961 5.631636 7.851773 7.654459 7.428939 6.369843 6.781074 5.135227 6.573110 5.873140 4.834062 2.479292 3.750232 3.095332 3.649426 2.312597 3.032598 0.000000 2.617611 5.489804 2.228098 4.267970 2.869739 6.779211 6.017918 5.653496 2.734433 3.473269 1.104731 4.895230 4.364891 7.618642 7.157710 6.822166 6.310194 7.007685 5.488957 6.716265 5.658495 5.120801 3.030633 3.771345 2.500308 4.382858 3.644069 3.795019 1.780386 0.000000 2.916881 5.209345 2.220876 4.129626 2.832062 6.600222 5.266381 5.636395 3.493606 2.758843 1.104644 4.849874 4.482750 7.388940 6.820000 6.921139 5.418612 6.265970 4.563006 6.603305 5.974434 5.061170 3.754694 4.388934 3.754669 3.808869 3.013792 2.567390 1.790326 1.792928 0.000000 3.651091 2.815141 4.913459 2.245198 3.405064 2.437801 3.681378 4.101346 5.536663 5.564024 5.895334 1.089643 2.151918 3.506950 2.065789 2.359189 3.360697 4.416737 4.415376 4.739012 4.114896 4.831463 6.615036 5.291188 5.548891 5.420418 6.642695 5.530165 6.902952 5.982609 5.897885 0.000000 2.502546 4.798132 5.075152 3.457388 3.652742 4.947968 5.574176 5.918008 5.791559 6.158082 5.388124 2.229438 1.088169 6.050182 4.658705 4.727831 5.185924 6.544904 5.918407 6.816532 5.786128 6.323093 6.816636 5.999238 5.434490 6.469257 7.098133 6.049897 6.488457 5.084135 5.258320 2.626834 0.000000 C12H20S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.19339999999994 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3/rA:33SCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s3s4;s2;s2;s2;s3;s3;s3;s4;s1s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8695344 0.6312137 0.4390053 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= 7503 NPrTT= 36378 LenC2= 7163 LenP2D= 23870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.14D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -866.132383741502 -866.203623163543 -0.071239422041 -866.511733877270 -0.308110713727 -866.513655083673 -0.001921206403 -866.562841591657 -0.049186507985 -866.563462125630 -0.000620533972 -866.563488349820 -0.000026224190 -866.563539083095 -0.000050733275 -866.563541704094 -0.000002620999 -866.563205274830 0.000336429265 -866.563205770969 -0.000000496139 -866.563205636497 0.000000134472 -866.563205808582 -0.000000172085 -866.563205814297 -0.000000005715 -866.563205814758 -0.000000000462 -866.563205814907 -0.000000000148 -866.563205814880 0.000000000026 -866.563205815 17 8.628577881748e+02 -3.947419654145e+03 1.260092279198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783523. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 2.38D+02 9.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 8.81D+01 2.88D+00. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 3.28D-01 5.28D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 1.18D-04 7.79D-04. 42 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 8.13D-09 7.42D-06. 5 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 4.33D-13 8.56D-08. 2 vectors produced by pass 6 Test12= 6.70D-15 1.00D-09 XBig12= 3.55D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.710 1.535 156.263 0.806 0.322 104.397 295.541 -1.057 286.747 2.528 1.099 167.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.800S Mon May 8 17:07:54 2017 -88.09942 -9.92947 -9.92810 -9.92284 -9.91240 -9.90760 -9.89334 -9.88315 -9.88223 -9.88136 -9.88044 -9.87998 -9.87794 -7.70135 -5.72321 -5.71830 -5.71321 -0.79388 -0.73800 -0.73466 -0.65050 -0.63749 -0.61864 -0.61755 -0.61096 -0.60548 -0.53404 -0.50784 -0.48642 -0.44234 -0.43712 -0.39633 -0.39245 -0.39059 -0.38392 -0.37688 -0.37361 -0.35172 -0.34775 -0.33758 -0.33504 -0.32412 -0.31763 -0.31534 -0.31162 -0.30244 -0.29950 -0.28891 -0.28649 -0.28079 -0.27371 -0.26529 -0.20873 -0.18892 -0.03685 0.00940 0.03142 0.06108 0.08030 0.09850 0.10111 0.10420 0.10641 0.11468 0.12057 0.12684 0.13227 0.14437 0.14802 0.15602 0.15863 0.16507 0.16689 0.17465 0.17723 0.17919 0.19021 0.19464 0.20014 0.20973 0.21420 0.21894 0.23293 0.23524 0.24634 0.25784 0.26155 0.27724 0.28352 0.28624 0.29677 0.29904 0.30601 0.31188 0.32084 0.33035 0.33999 0.35213 0.35982 0.37220 0.38331 0.38811 0.39356 0.39492 0.40062 0.40832 0.41866 0.43185 0.43675 0.44236 0.45261 0.47255 0.48453 0.48936 0.50626 0.52905 0.53820 0.54784 0.56287 0.58710 0.61537 0.61635 0.64352 0.68856 0.70513 0.72384 0.73347 0.77590 0.81654 0.87097 0.89095 0.93011 0.96005 0.96252 0.98341 0.99137 0.99749 1.00596 1.04718 1.05713 1.08584 1.09186 1.10929 1.13115 1.13874 1.14424 1.16013 1.17892 1.18904 1.19667 1.21425 1.22400 1.24674 1.26724 1.28159 1.29837 1.32237 1.34200 1.36924 1.40443 1.47271 5.11994 5.17498 5.32256 7.44475 22.39226 22.52669 22.58517 22.60281 22.63740 22.64397 22.65351 22.65753 22.69852 22.70107 22.72314 22.78038 191.70402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S 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 H H H H H H 0.217777 0.138949 0.184265 0.608429 -0.464807 -0.740314 -0.728880 -0.725130 -0.707392 -0.716426 -0.721763 -0.225480 -0.589035 0.215134 0.210316 0.226179 0.220532 0.206640 0.248151 0.207502 0.219149 0.212921 0.207146 0.245928 0.221901 0.215078 0.209834 0.220892 0.212479 0.225277 0.231672 0.251299 0.261777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C C C C C C C 0.217777 0.138949 0.184265 0.608429 -0.464807 -0.088686 -0.053556 -0.085558 -0.032416 -0.070623 -0.052335 0.025819 -0.327258 0.00000 2.81397084e-01 -4.01278389e-01 1.48047396e-02 1.65709625e+02 1.53489703e+00 1.56262661e+02 8.05586628e-01 3.22111698e-01 1.04396863e+02 -22.7071 -12.4674 -6.1685 -0.0020 -0.0019 -0.0013 38.1416 94.9836 122.3665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7229 94.9375 122.3307 155.3836 172.5377 182.3099 222.6322 235.7040 248.8815 263.0396 270.6741 275.4666 288.9141 312.6990 323.9366 353.6849 363.9203 379.1178 405.4471 425.9651 445.5400 469.0147 521.6897 532.9533 564.4001 654.6575 672.0657 737.1911 753.3027 800.3242 818.5481 864.1837 882.8676 914.6733 917.0180 923.5963 926.7536 939.5775 949.1850 1001.7042 1021.3647 1024.4927 1026.6423 1029.0381 1109.6386 1151.4706 1195.4018 1198.1322 1204.9362 1213.4097 1230.9303 1247.2928 1344.7650 1369.2919 1373.6277 1374.4501 1378.8674 1399.6200 1403.1489 1431.7325 1452.6135 1458.7476 1463.3523 1466.4620 1472.9870 1476.0665 1477.1110 1484.9037 1488.3874 1497.8118 1501.9474 1511.0564 1535.7536 2975.2646 2978.2364 2978.6147 2981.2665 2985.3822 2988.7744 3063.4717 3064.9378 3068.1189 3069.5750 3074.1731 3077.7937 3080.6545 3085.5189 3115.2960 3116.7680 3123.1330 3132.3064 3200.2150 3235.7571 3.0530 3.9013 2.7712 1.8697 1.8850 1.3975 1.4409 1.9882 1.2747 1.3030 2.3420 1.7764 2.0749 1.6276 1.5883 2.0712 1.9107 2.3358 2.3575 3.0006 3.1294 2.8184 2.7974 4.2705 2.8727 1.8841 7.0401 2.0162 5.6801 3.5254 3.4795 3.0088 1.3440 1.7836 1.7639 1.7199 1.7097 1.1998 1.1863 2.2748 1.3726 1.4234 1.4481 1.4626 1.3583 1.7175 2.7299 2.7016 2.9602 2.7780 2.8435 2.4701 2.3294 1.1954 1.1893 1.1812 1.1848 1.2321 1.2965 4.3034 1.0517 1.0715 1.0508 1.0502 1.0513 1.0532 1.0521 1.0505 1.0537 1.0713 1.0738 1.0579 5.7911 1.0355 1.0356 1.0382 1.0375 1.0391 1.0391 1.0995 1.0995 1.0995 1.0995 1.0984 1.0984 1.1005 1.1004 1.0963 1.0958 1.0961 1.0915 1.0881 1.1013 0.0026 0.0207 0.0244 0.0266 0.0331 0.0274 0.0421 0.0651 0.0465 0.0531 0.1011 0.0794 0.1020 0.0938 0.0982 0.1527 0.1491 0.1978 0.2283 0.3208 0.3660 0.3653 0.4486 0.7147 0.5392 0.4758 1.8735 0.6456 1.8991 1.3304 1.3736 1.3239 0.6172 0.8792 0.8740 0.8644 0.8652 0.6241 0.6297 1.3448 0.8436 0.8802 0.8992 0.9125 0.9854 1.3417 2.2984 2.2850 2.5322 2.4099 2.5385 2.2642 2.4819 1.3206 1.3221 1.3147 1.3273 1.4221 1.5040 5.1974 1.3075 1.3435 1.3257 1.3307 1.3439 1.3520 1.3524 1.3648 1.3753 1.4161 1.4272 1.4231 8.0473 5.4005 5.4119 5.4272 5.4328 5.4564 5.4687 6.0794 6.0854 6.0978 6.1039 6.1162 6.1305 6.1536 6.1726 6.2688 6.2715 6.2990 6.3094 6.5659 6.7935 0.0213 0.1682 0.0593 1.1196 0.2208 0.3739 0.0539 0.5939 0.3350 0.5095 0.1735 0.4037 0.1923 0.1961 0.7083 0.6701 1.0676 1.1955 0.1507 0.5195 0.1092 0.7342 0.9042 6.4708 0.2899 36.8775 0.3025 35.7554 0.4760 8.7377 2.2246 24.8009 1.5929 2.2948 4.2186 2.7303 3.0063 0.0704 0.0030 8.9764 0.3485 2.0053 1.0988 4.1196 1.6691 0.3486 3.4881 6.0917 8.7668 20.8858 41.6961 33.9971 2.3674 11.7606 7.0991 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