Gaussian 09 GINC-KIMIK2031 CBGUSER 000094101 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22442.inp" -scrdir="/scratch/" chk=000094101.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 000094101 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 12 13 33 13 5 7 8 9 6 14 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 1.8421 1.8038 1.3572 0.981 1.2244 1.5634 1.5335 1.5494 1.5403 1.5565 1.0943 1.1021 1.5437 1.5292 1.0956 1.0957 1.0957 1.0921 1.0961 1.0969 1.0985 1.0943 1.088 1.0965 1.0982 1.094 1.0977 1.0964 1.0905 1.5016 1.0906 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 5 7 7 8 4 4 4 6 6 14 1 1 1 5 5 10 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 13 13 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 33 7 8 9 8 9 9 6 14 15 14 15 15 5 10 11 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 97.5159 111.8971 113.9707 106.9205 111.9683 107.5073 109.2828 106.821 123.3979 107.5579 106.2021 110.2873 105.8332 101.2494 111.5767 105.7453 108.0527 108.0829 114.6528 108.3164 111.7936 110.9517 110.7013 107.8515 107.7629 107.6095 112.8251 111.3217 110.743 107.9339 106.7222 107.0086 109.5905 111.188 114.9778 105.4247 105.0972 109.9595 112.7252 109.6139 113.6404 106.3466 108.9544 105.033 111.1144 110.4201 114.5862 106.3328 106.4895 107.4731 109.4077 110.6073 113.3432 105.8879 105.974 111.2318 123.294 112.712 123.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 14 14 14 15 15 15 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 1 1 31 31 32 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 12 12 12 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 10 11 13 31 32 3 12 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 10 11 1 10 11 1 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 -57.2763 60.0005 175.806 -179.9985 63.7339 -61.9749 -0.2741 -179.5615 155.547 25.4397 -82.3193 -85.8082 144.0845 36.3255 30.8632 -99.2441 152.9969 176.6303 56.1913 -63.215 58.3206 -62.1183 178.4754 -57.2632 -177.7021 62.8915 61.9737 -59.5536 -178.4743 -175.2582 63.2145 -55.7061 -58.0573 -179.5846 61.4947 -178.8665 64.9824 -60.7819 53.8872 -62.2639 171.9718 -62.1351 -178.2862 55.9495 -69.9447 174.2002 53.296 59.0289 -56.8262 -177.7303 167.7535 51.8984 -69.0058 47.9442 166.1853 -76.649 167.5477 -74.2112 42.9544 -67.6813 50.5598 167.7254 -63.3698 178.8919 57.3799 171.519 53.7807 -67.7313 50.7434 -66.9949 171.4931 -150.8448 29.8736 -31.6183 149.1001 86.619 -92.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 7048 LenP2D= 23017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.93D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00192 0.00224 0.00278 0.00317 0.00397 0.00436 0.00523 0.01436 0.02062 0.02255 0.02975 0.03948 0.04240 0.04370 0.04802 0.05119 0.05235 0.05258 0.05340 0.05387 0.05450 0.05478 0.05520 0.05539 0.05592 0.05627 0.05793 0.06072 0.06658 0.06791 0.08498 0.10275 0.11081 0.12441 0.13689 0.14222 0.14602 0.15321 0.15437 0.15639 0.15827 0.15887 0.15951 0.15975 0.15986 0.16003 0.16017 0.16054 0.16085 0.16197 0.16205 0.16291 0.16752 0.17269 0.18045 0.19916 0.21122 0.22138 0.24775 0.25234 0.26601 0.27324 0.28280 0.28508 0.28779 0.29007 0.30115 0.32387 0.33157 0.33613 0.33850 0.33869 0.33932 0.33979 0.34007 0.34058 0.34118 0.34131 0.34169 0.34212 0.34349 0.34408 0.34516 0.34643 0.34935 0.34958 0.35472 0.41919 0.49063 0.51035 0.61523 0.90978 RFO step: Lambda=-6.77484923D-08. 1 2 3 0.00122809 0.00000128 0.00000000 0.00000108 0.00000009 0.00000009 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 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 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 3.70137 3.59890 2.66173 1.88211 2.36152 2.96682 2.94500 2.93974 2.93031 2.94313 2.09344 2.10330 2.92522 2.92069 2.09056 2.09245 2.08997 2.08338 2.09268 2.09161 2.09298 2.08637 2.08509 2.08577 2.09322 2.08966 2.08809 2.08920 2.08332 2.85207 2.07756 2.07777 1.82063 1.89972 1.84204 1.95577 1.98665 1.87456 1.88689 1.91211 2.16610 1.87320 1.85058 1.86361 1.84517 1.84224 1.96378 1.88720 1.77528 1.89602 2.03060 1.90424 1.93134 1.94083 1.93390 1.88195 1.88992 1.88396 1.96561 1.93795 1.91806 1.88608 1.87394 1.87902 1.91316 1.94106 1.96393 1.88977 1.88460 1.86881 1.93928 1.91085 1.95713 1.89303 1.89467 1.86644 1.92524 1.91142 1.96082 1.88791 1.88810 1.88855 1.94009 1.89795 1.85203 1.94264 1.90321 1.92592 2.12487 1.94941 2.20891 -1.10295 0.99107 2.99490 1.90717 -0.23735 -2.30907 -0.03338 3.10559 2.96387 0.77867 -1.18394 -1.28437 2.81362 0.85101 0.89750 -1.28769 3.03288 3.10927 1.01811 -1.07729 1.01987 -1.07129 3.11650 -1.04202 -3.13318 1.05461 1.21912 -0.89872 -2.97572 -3.04880 1.11654 -0.96046 -1.00331 -3.12116 1.08503 3.05659 0.96742 -1.12923 1.01611 -1.07305 3.11348 -1.02162 -3.11078 1.07575 -1.34247 2.85180 0.69575 0.84688 -1.24204 2.88509 2.80291 0.71400 -1.44206 0.87403 2.96463 -1.24989 3.01010 -1.18249 0.88618 -1.04318 1.04741 3.11608 -1.08750 3.11974 1.02061 3.05550 0.97955 -1.11959 0.90370 -1.17224 3.01181 -1.61065 1.52816 0.50794 -2.63643 2.63670 -0.50767 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00003 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00008 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00005 -0.00009 0.00004 0.00028 0.00008 0.00009 -0.00006 -0.00003 0.00002 0.00005 -0.00005 0.00010 0.00001 0.00002 -0.00004 -0.00013 0.00003 0.00032 0.00002 -0.00008 -0.00010 -0.00016 0.00002 0.00004 0.00004 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0.00011 0.00001 -0.00007 0.00008 -0.00006 0.00004 0.00007 0.00013 0.00003 -0.00002 0.00004 0.00008 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00013 -0.00001 0.00001 -0.00021 0.00009 -0.00004 0.00001 -0.00002 0.00014 -0.00010 0.00001 0.00014 -0.00002 -0.00012 0.00011 -0.00012 -0.00002 0.00013 0.00010 -0.00005 0.00015 -0.00026 -0.00008 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00003 -0.00006 0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00007 -0.00013 0.00016 0.00001 0.00009 -0.00009 0.00005 0.00011 0.00005 -0.00015 0.00003 0.00007 -0.00014 0.00001 0.00008 0.00000 -0.00001 -0.00026 0.00005 0.00019 -0.00025 0.00021 0.00008 -0.00003 -0.00016 0.00019 -0.00052 -0.00017 -0.00024 0.00041 0.00086 0.00063 -0.00007 -0.00019 -0.00014 -0.00040 -0.00032 0.00000 -0.00026 -0.00018 0.00002 -0.00025 -0.00016 -0.00069 -0.00071 -0.00071 -0.00074 -0.00077 -0.00076 -0.00078 -0.00080 -0.00080 -0.00017 -0.00015 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-0.00002 0.00013 -0.00009 0.00005 0.00005 0.00004 -0.00011 0.00008 0.00005 -0.00005 -0.00004 0.00009 0.00000 -0.00005 -0.00017 0.00010 0.00004 -0.00019 0.00018 0.00005 0.00003 -0.00025 0.00022 -0.00046 -0.00003 -0.00011 -0.00013 0.00015 0.00002 0.00016 -0.00003 -0.00074 -0.00105 -0.00101 -0.00056 -0.00087 -0.00083 -0.00069 -0.00100 -0.00096 -0.00145 -0.00151 -0.00145 -0.00148 -0.00155 -0.00149 -0.00150 -0.00157 -0.00151 -0.00269 -0.00262 -0.00270 -0.00257 -0.00250 -0.00258 -0.00255 -0.00248 -0.00256 0.00017 0.00009 0.00004 0.00017 0.00009 0.00004 0.00003 -0.00005 -0.00010 0.00151 0.00104 0.00138 0.00178 0.00131 0.00165 0.00172 0.00125 0.00159 -0.00080 -0.00078 -0.00062 -0.00014 -0.00012 0.00003 -0.00068 -0.00066 -0.00051 0.00032 0.00021 0.00032 0.00008 -0.00003 0.00009 0.00037 0.00026 0.00038 -0.00150 -0.00170 -0.00162 -0.00181 -0.00156 -0.00176 3.70107 3.59886 2.66177 1.88212 2.36146 2.96688 2.94498 2.93972 2.93038 2.94327 2.09344 2.10329 2.92526 2.92078 2.09055 2.09244 2.09000 2.08334 2.09268 2.09161 2.09297 2.08635 2.08508 2.08576 2.09320 2.08965 2.08807 2.08919 2.08338 2.85225 2.07746 2.07782 1.82070 1.89989 1.84209 1.95572 1.98660 1.87471 1.88685 1.91207 2.16635 1.87318 1.85047 1.86368 1.84492 1.84226 1.96424 1.88733 1.77516 1.89607 2.03017 1.90418 1.93139 1.94085 1.93386 1.88196 1.88991 1.88392 1.96553 1.93800 1.91809 1.88604 1.87396 1.87904 1.91310 1.94100 1.96383 1.88990 1.88458 1.86893 1.93919 1.91090 1.95718 1.89306 1.89455 1.86651 1.92529 1.91138 1.96078 1.88800 1.88810 1.88850 1.93993 1.89806 1.85207 1.94245 1.90339 1.92597 2.12489 1.94916 2.20913 -1.10341 0.99104 2.99479 1.90704 -0.23720 -2.30905 -0.03322 3.10556 2.96313 0.77762 -1.18495 -1.28492 2.81276 0.85018 0.89681 -1.28869 3.03192 3.10782 1.01659 -1.07874 1.01839 -1.07284 3.11501 -1.04352 -3.13475 1.05310 1.21644 -0.90134 -2.97842 -3.05137 1.11404 -0.96303 -1.00586 -3.12364 1.08247 3.05675 0.96751 -1.12920 1.01628 -1.07297 3.11352 -1.02159 -3.11083 1.07565 -1.34096 2.85284 0.69713 0.84865 -1.24073 2.88675 2.80463 0.71524 -1.44046 0.87324 2.96385 -1.25051 3.00995 -1.18262 0.88621 -1.04387 1.04675 3.11558 -1.08718 3.11995 1.02093 3.05558 0.97952 -1.11950 0.90408 -1.17198 3.01219 -1.61215 1.52647 0.50632 -2.63825 2.63514 -0.50943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.006530 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161792e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 12 13 33 13 5 7 8 9 6 14 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 1.9587 1.9045 1.4085 0.996 1.2497 1.57 1.5584 1.5556 1.5507 1.5574 1.1078 1.113 1.548 1.5456 1.1063 1.1073 1.106 1.1025 1.1074 1.1068 1.1076 1.1041 1.1034 1.1037 1.1077 1.1058 1.105 1.1056 1.1024 1.5093 1.0994 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 5 5 5 7 7 8 4 4 4 6 6 14 1 1 1 5 5 10 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 13 13 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 33 7 8 9 8 9 9 6 14 15 14 15 15 5 10 11 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 104.3142 108.846 105.5412 112.0575 113.8269 107.4044 108.1111 109.5557 124.1085 107.3262 106.0302 106.7768 105.7205 105.5527 112.5166 108.1288 101.7161 108.6338 116.3447 109.1049 110.6578 111.2015 110.8045 107.8276 108.2846 107.9427 112.6212 111.0361 109.8968 108.0644 107.3689 107.66 109.6161 111.2147 112.5247 108.2761 107.9799 107.0747 111.1127 109.4839 112.1354 108.4625 108.5564 106.9389 110.3084 109.5165 112.3465 108.1695 108.1799 108.206 111.1591 108.7447 106.1135 111.3051 109.0458 110.3472 121.7459 111.6928 126.5611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 12 12 12 6 6 6 33 33 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 14 14 14 15 15 15 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 1 1 31 31 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 6 6 6 12 12 12 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 10 11 13 31 32 3 12 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 10 11 1 10 11 1 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 -63.1945 56.7842 171.5948 109.273 -13.5993 -132.3 -1.9126 177.937 169.817 44.6145 -67.8347 -73.5888 161.2087 48.7595 51.423 -73.7795 173.7714 178.148 58.3333 -61.7239 58.4344 -61.3803 178.5625 -59.7033 -179.5179 60.4248 69.8507 -51.4931 -170.4962 -174.6833 63.9729 -55.0302 -57.4855 -178.8293 62.1676 175.1295 55.4291 -64.7003 58.219 -61.4813 178.3892 -58.5342 -178.2345 61.636 -76.9178 163.3961 39.8633 48.5225 -71.1636 165.3036 160.5952 40.9091 -82.6237 50.0783 169.8605 -71.6133 172.4659 -67.7519 50.7743 -59.7699 60.0123 178.5385 -62.3091 178.748 58.4764 175.067 56.124 -64.1475 51.7783 -67.1646 172.5638 -92.2834 87.5574 29.1028 -151.0564 151.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882341 0.000000 2.947688 2.272775 0.000000 3.560979 5.648833 5.931041 0.000000 2.815155 5.099966 5.294889 1.563357 0.000000 1.842133 5.080161 4.636950 2.746956 1.556520 0.000000 4.649490 5.704091 6.516083 1.533547 2.596902 4.028452 0.000000 4.630480 7.166083 7.276623 1.549372 2.500917 3.442003 2.486338 0.000000 3.159353 5.420579 5.342947 1.540336 2.572630 3.085551 2.506896 2.480814 0.000000 2.705514 5.301578 4.921546 4.007004 2.509458 1.543699 5.072333 4.619939 4.576757 0.000000 2.734565 6.435077 5.647625 3.286238 2.597480 1.529205 4.782587 3.359046 3.403728 2.491023 0.000000 1.803830 2.381254 2.410360 4.006457 3.085391 2.741630 4.586288 5.360891 3.970451 2.997255 4.124418 0.000000 2.703468 1.357153 1.224439 5.171143 4.492903 4.121294 5.588938 6.600427 4.821436 4.384438 5.363707 1.501610 0.000000 3.001375 4.349934 4.944772 2.161920 1.094344 2.191244 2.597021 3.359646 3.115694 2.718710 3.529972 2.594371 3.965171 0.000000 3.746125 5.980903 6.249563 2.149500 1.102142 2.138593 2.984449 2.486025 3.441396 2.610768 2.867994 3.956540 5.421652 1.697907 0.000000 5.410662 6.443734 7.223793 2.190829 3.551065 4.892387 1.095620 2.725836 2.747104 6.055257 5.444978 5.488009 6.366235 3.669220 3.915561 0.000000 5.286879 6.227373 7.191773 2.180341 2.831444 4.380840 1.095661 2.745020 3.472491 5.171748 5.163448 5.067758 6.181114 2.725970 2.829811 1.771113 0.000000 4.459285 4.802841 5.864381 2.177236 2.881814 4.199132 1.095720 3.458248 2.776515 5.154537 5.200061 4.057116 4.872184 2.507980 3.474378 1.770162 1.768465 0.000000 4.462314 7.504557 7.288623 2.214924 2.780406 3.217638 3.465858 1.092063 2.732593 4.413562 2.668280 5.507955 6.758557 3.814592 2.764434 3.726806 3.777241 4.339881 0.000000 5.264899 7.625720 7.903779 2.199338 2.739709 3.824921 2.764084 1.096132 3.457933 4.706258 3.828937 5.794928 7.132302 3.479908 2.277657 3.106968 2.568735 3.779283 1.769546 0.000000 5.405945 7.769001 7.927106 2.192622 3.476003 4.427992 2.693842 1.096899 2.732069 5.684006 4.262606 6.153443 7.276108 4.234142 3.538662 2.470368 3.046591 3.710423 1.756453 1.762981 0.000000 4.199173 6.164698 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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 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 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 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 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 0.74104 1.22735 0.97775 1.00765 1.07036 0.89186 1.79312 1.80786 1.79582 0.21197 0.20941 0.21159 0.62999 0.82179 0.66528 0.41150 0.77328 0.48392 1.13229 0.85945 0.95202 0.86539 1.11940 1.12630 1.23268 0.32280 0.33617 0.45736 1.13250 0.85919 0.97684 0.84080 1.18580 1.16312 1.04503 0.35026 0.38558 0.26887 1.17438 0.81405 0.72777 0.46115 0.85263 0.85205 0.85951 -0.00842 -0.02507 -0.04130 1.17430 0.81406 0.71947 0.65989 0.90526 0.87351 0.87893 0.13715 0.08101 0.18351 1.17442 0.81398 0.71129 0.65656 0.82619 0.87243 0.85641 0.09723 0.08038 0.00841 1.17424 0.81423 0.72679 0.70197 0.92350 0.88121 0.91434 0.23998 0.15395 0.21362 1.17426 0.81419 0.72626 0.69895 0.87232 0.92094 0.91857 0.15246 0.23661 0.24444 1.17424 0.81420 0.72495 0.70088 0.92288 0.92234 0.87324 0.20493 0.22599 0.15426 1.17424 0.81421 0.72430 0.68980 0.92374 0.89985 0.89022 0.24082 0.18781 0.16468 1.17420 0.81424 0.72332 0.70486 0.90373 0.90992 0.91445 0.18211 0.20474 0.20960 1.17413 0.81416 0.71732 0.78817 0.87836 0.94839 0.90881 0.12443 0.22559 0.16002 1.17458 0.81394 0.80862 0.17975 0.88181 0.77961 0.80280 0.12712 0.09771 0.12644 0.52254 0.25018 0.51634 0.27304 0.51387 0.26737 0.51538 0.26979 0.51561 0.27198 0.52031 0.23695 0.51693 0.27358 0.51608 0.26980 0.51606 0.28210 0.51442 0.25972 0.52051 0.26021 0.51094 0.23847 0.51387 0.26325 0.51791 0.25741 0.51203 0.25031 0.51290 0.26567 0.51731 0.24865 0.51099 0.21266 0.50960 0.20381 0.47623 0.13736 -1.3810 0.8388 -2.5654 3.0318 -87.2828 -86.0420 -92.5650 8.5243 -6.7427 3.2222 1.3472 2.5880 -3.9351 8.5243 -6.7427 3.2222 50.2303 18.6060 -13.8490 14.6488 45.0080 -26.6485 -5.4622 3.4611 -0.3052 8.0149 -2566.6531 -1146.8028 -523.1136 221.1853 -87.4201 58.8712 15.0349 -2.1931 5.7210 -567.6327 -572.4313 -286.1284 29.3234 -0.3010 5.5990 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 0 184.17079999999993 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526516 0.000000 3.558077 2.323331 0.000000 3.749865 3.924100 5.466566 0.000000 2.932310 3.485988 5.066327 1.569972 0.000000 1.958683 4.066507 5.033468 2.762732 1.557436 0.000000 4.897826 3.850222 5.786595 1.558429 2.490903 3.989125 0.000000 4.750042 5.474384 6.929835 1.555642 2.592141 3.443390 2.509790 0.000000 3.454607 3.780446 4.761058 1.550654 2.614628 3.288938 2.517075 2.537603 0.000000 2.849459 4.675667 5.689500 4.011828 2.522379 1.547958 4.968091 4.599136 4.762813 0.000000 2.730320 5.423899 6.136748 3.256011 2.636433 1.545561 4.730739 3.292845 3.615903 2.520125 0.000000 1.904455 2.415229 2.467076 4.515679 3.498148 3.050885 5.160478 5.831625 4.378037 3.327201 4.329777 0.000000 2.824853 1.408529 1.249664 4.553725 3.953533 3.993967 4.884641 6.036282 4.144382 4.569713 5.251892 1.509251 0.000000 2.959597 2.508424 4.330107 2.174384 1.107800 2.156117 2.546106 3.500675 2.945282 2.810217 3.529107 2.888770 3.152793 0.000000 3.858213 4.269911 6.030807 2.160714 1.113017 2.145636 2.730055 2.692342 3.527341 2.542341 3.026809 4.303499 4.858195 1.768395 0.000000 5.699696 4.602512 6.395959 2.206579 3.478946 4.899120 1.106277 2.737481 2.759152 5.987789 5.439591 6.064992 5.637463 3.606765 3.725940 0.000000 5.476083 4.438178 6.543834 2.214250 2.715918 4.255429 1.107279 2.770898 3.498396 4.951964 5.019592 5.645710 5.532749 2.808246 2.490037 1.788846 0.000000 4.750462 2.948893 5.000488 2.208216 2.738796 4.177057 1.105965 3.490059 2.767268 5.072342 5.179017 4.638662 4.135554 2.327504 3.149105 1.792966 1.789902 0.000000 4.530614 5.953259 7.120954 2.225943 2.955313 3.291871 3.498978 1.102476 2.795685 4.501653 2.663359 5.912144 6.280742 3.982657 3.155722 3.743652 3.816820 4.380480 0.000000 5.312213 5.927792 7.585205 2.209777 2.788955 3.700196 2.789953 1.107399 3.512140 4.534142 3.616739 6.256281 6.581408 3.699903 2.423067 3.132705 2.592044 3.812002 1.788559 0.000000 5.592497 6.008984 7.446359 2.194783 3.542258 4.477251 2.696881 1.106832 2.794183 5.687416 4.281569 6.646226 6.655459 4.314429 3.677457 2.454436 3.049617 3.723375 1.780190 1.787481 0.000000 4.517641 4.528167 5.474386 2.187316 3.559995 4.345648 2.729101 2.758600 1.107557 5.816328 4.507235 5.407221 4.997936 3.886615 4.336717 2.505002 3.753970 3.083905 3.098575 3.786161 2.555269 0.000000 3.196933 2.857798 3.738296 2.205109 2.850184 3.492094 2.779386 3.511350 1.104060 4.858668 4.155050 3.723019 3.205901 2.763958 3.869886 3.129705 3.803758 2.570604 3.828950 4.378359 3.799880 1.792364 0.000000 3.033590 4.345479 4.908139 2.221001 2.941034 3.077364 3.505948 2.826370 1.103380 4.623804 3.036516 4.371468 4.372381 3.446274 3.885651 3.779854 4.387552 3.800329 2.635434 3.841106 3.197735 1.788459 1.775321 0.000000 2.931405 5.310281 5.927168 4.909734 3.495717 2.201196 5.978119 5.439069 5.457366 1.103740 2.772755 3.511093 4.927285 3.761528 3.617827 6.971400 6.028977 6.053037 5.166953 5.440437 6.525349 6.530230 5.518808 5.134222 0.000000 3.842848 5.474332 6.705763 4.205163 2.816720 2.183337 5.090405 4.479285 5.214479 1.107686 2.751564 4.387592 5.548885 3.304375 2.398438 6.082628 4.866674 5.369988 4.398518 4.166296 5.579578 6.185324 5.481828 5.125333 1.794315 0.000000 3.152331 4.142683 5.314904 4.284014 2.716239 2.215608 4.944708 5.117746 5.063015 1.105800 3.503739 2.952277 4.136784 2.569097 2.707038 6.027979 4.870172 4.844368 5.220583 5.017704 6.161956 6.120234 4.959648 5.111313 1.793840 1.778625 0.000000 2.884265 6.030814 6.439530 4.327332 3.573409 2.189791 5.792667 4.377915 4.543924 2.696372 1.104972 4.524779 5.632092 4.334355 3.934826 6.523208 6.073665 6.165359 3.663018 4.663916 5.343163 5.449900 4.975362 3.832884 2.486725 3.001824 3.742960 0.000000 3.756119 6.087179 7.065264 3.390235 2.864254 2.180069 4.762991 3.001219 4.093486 2.811795 1.105557 5.195412 6.101840 3.892729 2.863431 5.434799 4.849104 5.387629 2.358231 3.037662 4.011602 4.862604 4.786352 3.664677 3.200824 2.587185 3.814349 1.790277 0.000000 2.873010 5.498660 6.055925 3.066677 2.966498 2.213551 4.623568 3.019649 3.034125 3.499228 1.102444 4.636560 5.316719 3.853550 3.560211 5.151952 5.105059 5.112635 2.234911 3.640876 3.825736 3.796029 3.698126 2.241913 3.761403 3.800357 4.384123 1.787873 1.788642 0.000000 2.486219 2.514179 3.300752 4.433197 3.176020 2.891971 4.932190 5.714152 4.666817 2.776327 4.348303 1.099397 2.166159 2.462641 3.748587 5.940657 5.211741 4.429610 5.898549 5.950463 6.596275 5.713782 4.119882 4.795633 3.133629 3.746751 2.107589 4.610334 5.037573 4.856060 0.000000 2.449120 3.298470 2.662570 5.565386 4.512742 3.830552 6.258898 6.825546 5.342898 3.880121 4.960378 1.099508 2.137704 3.957783 5.271135 7.153880 6.734545 5.724349 6.810184 7.250801 7.659359 6.362047 4.676212 5.207798 3.766326 4.973891 3.514611 4.927869 5.878939 5.297816 1.805051 0.000000 4.309868 0.995972 2.391021 4.372458 4.234192 4.933512 4.078099 5.920248 4.039270 5.643860 6.209268 3.276053 1.970338 3.305940 5.022550 4.636508 4.755298 3.071243 6.463688 6.440374 6.297244 4.584102 3.024707 4.703048 6.286650 6.416446 5.128811 6.857659 6.869401 6.158308 3.483745 4.054262 0.000000 0.8208244 0.5189483 0.3930765 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 175 175 175 175 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 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 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= 7104 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.35D-03 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 -940.319964482275 -940.352824384257 -0.032859901982 -940.629499798311 -0.276675414054 -939.666926735041 0.962573063269 -940.646605355170 -0.979678620128 -940.752032176747 -0.105426821577 -940.752827277683 -0.000795100936 -940.752989849427 -0.000162571744 -940.753012867483 -0.000023018055 -940.752944104574 0.000068762909 -940.752944494640 -0.000000390066 -940.752944621219 -0.000000126579 -940.752944986379 -0.000000365160 -940.752945055750 -0.000000069371 -940.752945057814 -0.000000002064 -940.752945057943 -0.000000000129 -940.752945057931 0.000000000013 -940.752945057928 0.000000000003 -940.752945058 18 9.377521013816e+02 -4.216006556778e+03 1.335052847154e+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= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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. -5.43336522e-01 3.29990974e-01 -1.00931054e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011065855 -0.009862890 0.035075250 -0.003853693 0.022650597 -0.022442899 0.026378046 -0.013268375 0.031090877 -0.012522010 -0.020829832 0.020494402 -0.008616405 0.005478382 -0.009812243 -0.010055842 0.001918146 -0.018653819 0.008380915 -0.004223149 -0.007410330 -0.005231508 0.004859369 0.000675349 -0.001081608 0.019198992 0.001749211 -0.011743146 -0.008263717 -0.007954533 -0.001327514 -0.007019874 0.003324747 0.016805831 0.022527471 -0.008115663 -0.017045903 -0.011974507 -0.002228075 0.011012484 0.002096325 -0.001695085 -0.005661361 -0.004432090 -0.003115723 -0.003623791 0.002029566 0.004522170 -0.003127946 -0.000041671 -0.007127458 0.006791963 0.004117308 -0.001194918 0.001239830 -0.006403019 0.002680023 -0.002697703 -0.001340608 -0.006763354 -0.003306369 0.005186467 0.003619129 -0.006575195 0.006035257 0.001388543 0.007046847 -0.002217684 0.001701872 0.003602074 -0.008117432 0.001075010 0.003862662 -0.000965821 0.004520905 -0.006483086 -0.002813649 -0.002920199 0.003995555 0.004858612 -0.002782987 0.005233782 -0.003866793 0.000548454 -0.004691497 0.000107144 -0.004452596 -0.000992883 0.005678047 0.005332415 -0.004724980 0.001934753 -0.008435557 -0.002584409 -0.004991081 -0.007541281 0.010531005 0.001955753 0.004848362 0.035075250 0.009804684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.778667031566 -940.778724064949 -0.000057033384 -940.778723052236 0.000001012713 -940.778724535321 -0.000001483085 -940.778724612144 -0.000000076823 -940.778724655302 -0.000000043158 -940.778724655676 -0.000000000374 -940.778724655730 -0.000000000054 -940.778724655730 0.000000000000 -940.778724656 9 9.368517970500e+02 -4.210520493717e+03 1.332873838269e+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= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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 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 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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 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 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 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 0.74109 1.22728 0.97875 1.00744 1.07709 0.88108 1.78893 1.80845 1.79635 0.21290 0.20992 0.21201 0.57167 0.82039 0.66330 0.36049 0.89427 0.58289 1.13238 0.85937 0.95403 0.89153 1.21552 1.00010 1.22457 0.45840 0.21675 0.47465 1.13255 0.85914 0.97954 0.85024 1.04466 1.29308 1.03325 0.29380 0.42871 0.30955 1.17443 0.81405 0.72645 0.48456 0.84804 0.84468 0.85198 -0.01403 -0.00440 -0.02858 1.17434 0.81407 0.72071 0.65834 0.91178 0.85748 0.87497 0.15052 0.03532 0.16127 1.17458 0.81393 0.71741 0.67623 0.76301 0.88267 0.84105 0.12728 0.09714 0.01443 1.17429 0.81421 0.72511 0.71068 0.91825 0.87288 0.90161 0.24063 0.16321 0.20402 1.17428 0.81425 0.72440 0.70941 0.86734 0.91828 0.91325 0.15117 0.22141 0.23700 1.17427 0.81424 0.72374 0.71326 0.91076 0.91530 0.87466 0.19159 0.22505 0.16295 1.17428 0.81424 0.72513 0.69229 0.92048 0.90299 0.87466 0.22451 0.20302 0.14071 1.17424 0.81427 0.72281 0.71273 0.89381 0.90954 0.90592 0.17290 0.20182 0.20188 1.17427 0.81419 0.71615 0.81521 0.89988 0.86643 0.90597 0.20220 0.14511 0.17881 1.17472 0.81399 0.81565 0.20277 0.77163 0.87374 0.76675 0.10301 0.07896 0.12847 0.51205 0.23765 0.51163 0.29847 0.51131 0.27799 0.51143 0.28129 0.51141 0.27260 0.51586 0.25095 0.51157 0.28494 0.51105 0.28013 0.51123 0.29205 0.51181 0.26523 0.51289 0.27170 0.50885 0.25368 0.50868 0.27359 0.51254 0.27464 0.50905 0.25775 0.50891 0.27007 0.51158 0.25738 0.50508 0.23022 0.50488 0.20672 0.47254 0.14716 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.165723 -0.427303 -0.224524 0.302827 -0.358799 -0.107731 -0.724901 -0.730783 -0.705814 -0.672311 -0.709918 -0.718230 0.270300 0.250293 0.189904 0.210706 0.207278 0.215990 0.233187 0.203487 0.208823 0.196713 0.222968 0.215408 0.237476 0.217732 0.212822 0.233197 0.221023 0.231043 0.264708 0.288403 0.380306 0.00000 -9.00667932e-01 -4.70304940e-02 -9.87834850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2893 -0.1195 -2.5108 3.3999 -96.2277 -83.9069 -91.8168 0.6628 -6.7403 1.4797 -5.5773 6.7436 -1.1663 0.6628 -6.7403 1.4797 -3.2473 42.2837 -6.5365 17.6349 -6.0740 -26.2821 3.0174 3.6094 -3.8849 -4.5999 -2446.4432 -1307.7066 -554.7310 -53.5315 -54.0322 70.0733 -36.7922 17.5486 -39.3126 -579.3222 -476.0287 -329.6503 -24.0239 -13.5260 -0.7720 0 -940.7787247 5.719E-9 2.148E-5 -4.1465505,5.0136694,-0.8671189,0.4927837,-5.0112777,1.1000992 C01 [X(C10H20O2S1)] -0.9006679 -0.0470305 -0.9878349 @ -0.000023195 -0.000002895 0.000004432 -0.000012804 0.000003774 -0.000017454 -0.000037857 -0.000006273 -0.000026182 -0.000027929 0.000032158 -0.000033484 -0.000008432 0.000005712 0.000012640 0.000086062 -0.000016486 -0.000021580 0.000003927 0.000002577 0.000002572 0.000002932 0.000003253 0.000004401 0.000042616 0.000025932 0.000027636 -0.000032274 -0.000009631 -0.000000951 -0.000021778 -0.000019147 -0.000009114 -0.000054813 -0.000061117 -0.000035297 0.000088087 0.000002803 0.000060720 -0.000021420 -0.000004326 0.000001840 -0.000009875 -0.000002080 0.000015244 0.000010062 0.000003825 -0.000012396 0.000013401 0.000004196 -0.000004832 0.000013412 0.000002808 -0.000007173 0.000005213 0.000005572 -0.000007278 -0.000006269 0.000012879 0.000002538 0.000002999 0.000009453 0.000003461 -0.000003857 -0.000004898 -0.000008772 0.000005007 0.000000815 -0.000014441 -0.000005960 0.000003828 -0.000005494 0.000000393 0.000001290 0.000007256 -0.000003930 -0.000003400 0.000009834 -0.000002763 -0.000017875 0.000003532 -0.000006360 0.000013292 0.000010511 -0.000001240 0.000015075 0.000004820 -0.000016333 0.000020224 0.000018760 0.000014157 0.000007978 0.000022556 0.000004478 -0.000029647 0.000001160 0.000004341 0.000000330 -0.000009469 184.17079999999993 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094101 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24696.inp" -scrdir="/scratch/" chk=000094101-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 000094101 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000487 0.000112 0.113597 0.030076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.108284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.0161243242 178 404 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 184.17079999999993 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526516 0.000000 3.558076 2.323332 0.000000 3.749865 3.924099 5.466565 0.000000 2.932310 3.485988 5.066326 1.569971 0.000000 1.958683 4.066507 5.033468 2.762732 1.557437 0.000000 4.897826 3.850221 5.786595 1.558429 2.490903 3.989126 0.000000 4.750041 5.474383 6.929835 1.555642 2.592140 3.443390 2.509790 0.000000 3.454607 3.780445 4.761058 1.550653 2.614627 3.288938 2.517074 2.537603 0.000000 2.849460 4.675666 5.689500 4.011829 2.522380 1.547958 4.968092 4.599137 4.762814 0.000000 2.730320 5.423899 6.136748 3.256012 2.636433 1.545561 4.730740 3.292845 3.615903 2.520126 0.000000 1.904455 2.415229 2.467076 4.515679 3.498148 3.050885 5.160478 5.831625 4.378037 3.327201 4.329777 0.000000 2.824853 1.408530 1.249663 4.553725 3.953533 3.993967 4.884640 6.036282 4.144382 4.569713 5.251892 1.509251 0.000000 2.959597 2.508423 4.330107 2.174384 1.107801 2.156117 2.546106 3.500675 2.945282 2.810217 3.529108 2.888770 3.152793 0.000000 3.858213 4.269910 6.030806 2.160714 1.113017 2.145636 2.730055 2.692342 3.527341 2.542342 3.026810 4.303499 4.858194 1.768395 0.000000 5.699695 4.602511 6.395959 2.206579 3.478945 4.899120 1.106278 2.737481 2.759151 5.987789 5.439591 6.064992 5.637462 3.606765 3.725939 0.000000 5.476083 4.438178 6.543834 2.214249 2.715918 4.255429 1.107279 2.770897 3.498396 4.951965 5.019592 5.645710 5.532749 2.808246 2.490036 1.788846 0.000000 4.750461 2.948893 5.000488 2.208215 2.738795 4.177058 1.105964 3.490058 2.767268 5.072342 5.179017 4.638662 4.135554 2.327504 3.149104 1.792965 1.789902 0.000000 4.530613 5.953259 7.120954 2.225943 2.955313 3.291871 3.498979 1.102476 2.795685 4.501654 2.663359 5.912144 6.280742 3.982657 3.155722 3.743653 3.816819 4.380480 0.000000 5.312213 5.927792 7.585204 2.209777 2.788955 3.700196 2.789953 1.107399 3.512140 4.534142 3.616739 6.256280 6.581408 3.699903 2.423067 3.132706 2.592043 3.812001 1.788559 0.000000 5.592496 6.008983 7.446358 2.194783 3.542258 4.477251 2.696882 1.106833 2.794182 5.687417 4.281570 6.646226 6.655459 4.314429 3.677458 2.454436 3.049617 3.723375 1.780191 1.787482 0.000000 4.517640 4.528167 5.474385 2.187316 3.559994 4.345648 2.729101 2.758600 1.107557 5.816328 4.507235 5.407221 4.997936 3.886616 4.336717 2.505002 3.753970 3.083905 3.098575 3.786161 2.555269 0.000000 3.196932 2.857798 3.738296 2.205110 2.850184 3.492095 2.779386 3.511351 1.104060 4.858669 4.155050 3.723019 3.205900 2.763958 3.869886 3.129705 3.803758 2.570604 3.828950 4.378360 3.799880 1.792364 0.000000 3.033590 4.345479 4.908139 2.221002 2.941034 3.077364 3.505949 2.826371 1.103381 4.623805 3.036516 4.371468 4.372381 3.446274 3.885651 3.779855 4.387552 3.800329 2.635433 3.841106 3.197735 1.788459 1.775321 0.000000 2.931405 5.310281 5.927168 4.909735 3.495718 2.201196 5.978119 5.439069 5.457367 1.103740 2.772755 3.511093 4.927285 3.761528 3.617827 6.971400 6.028977 6.053037 5.166953 5.440437 6.525349 6.530230 5.518809 5.134222 0.000000 3.842849 5.474332 6.705763 4.205164 2.816720 2.183337 5.090406 4.479285 5.214479 1.107686 2.751565 4.387592 5.548885 3.304374 2.398439 6.082628 4.866674 5.369988 4.398519 4.166296 5.579578 6.185325 5.481828 5.125334 1.794315 0.000000 3.152331 4.142683 5.314904 4.284014 2.716240 2.215608 4.944708 5.117746 5.063015 1.105800 3.503739 2.952278 4.136785 2.569097 2.707038 6.027979 4.870172 4.844368 5.220583 5.017704 6.161956 6.120234 4.959649 5.111313 1.793841 1.778624 0.000000 2.884265 6.030813 6.439529 4.327332 3.573409 2.189791 5.792667 4.377915 4.543924 2.696373 1.104972 4.524778 5.632092 4.334355 3.934827 6.523208 6.073664 6.165358 3.663018 4.663916 5.343163 5.449899 4.975362 3.832883 2.486725 3.001825 3.742960 0.000000 3.756119 6.087178 7.065264 3.390235 2.864254 2.180069 4.762991 3.001219 4.093487 2.811796 1.105558 5.195412 6.101840 3.892729 2.863432 5.434799 4.849104 5.387629 2.358231 3.037662 4.011602 4.862604 4.786352 3.664677 3.200824 2.587186 3.814350 1.790277 0.000000 2.873010 5.498660 6.055925 3.066678 2.966498 2.213550 4.623569 3.019649 3.034126 3.499229 1.102443 4.636560 5.316719 3.853550 3.560212 5.151952 5.105058 5.112635 2.234911 3.640875 3.825736 3.796029 3.698127 2.241914 3.761402 3.800357 4.384123 1.787872 1.788642 0.000000 2.486219 2.514179 3.300752 4.433196 3.176020 2.891971 4.932189 5.714151 4.666817 2.776327 4.348303 1.099397 2.166159 2.462640 3.748587 5.940656 5.211741 4.429609 5.898548 5.950463 6.596274 5.713782 4.119882 4.795633 3.133629 3.746751 2.107589 4.610334 5.037573 4.856060 0.000000 2.449120 3.298469 2.662569 5.565385 4.512742 3.830553 6.258897 6.825546 5.342898 3.880120 4.960378 1.099508 2.137704 3.957783 5.271134 7.153879 6.734544 5.724348 6.810184 7.250801 7.659359 6.362047 4.676212 5.207798 3.766326 4.973891 3.514611 4.927869 5.878939 5.297816 1.805051 0.000000 4.309868 0.995973 2.391021 4.372458 4.234193 4.933513 4.078099 5.920248 4.039270 5.643861 6.209269 3.276054 1.970338 3.305940 5.022550 4.636508 4.755299 3.071243 6.463689 6.440374 6.297244 4.584102 3.024707 4.703048 6.286650 6.416446 5.128812 6.857660 6.869401 6.158309 3.483745 4.054262 0.000000 C10H20O2S 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 0 184.17079999999993 AuxInfo=1/0/N:7,8,9,10,11,12,5,13,4,6,2,3,1/E:(1,2,3)(4,5)/CRV:8.3,12.1/rA:33SOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s6;s1;s2s3s12;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8208244 0.5189484 0.3930765 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= 7104 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.35D-03 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 -940.356467340401 -940.360680532906 -0.004213192505 -940.630742751759 -0.270062218853 -939.341004310916 1.289738440843 -940.633055775108 -1.292051464193 -940.776077914673 -0.143022139565 -940.777600409803 -0.001522495130 -940.778613347778 -0.001012937975 -940.778655906739 -0.000042558962 -940.778657228476 -0.000001321737 -940.778689175152 -0.000031946676 -940.778689606306 -0.000000431153 -940.778689456667 0.000000149639 -940.778689645791 -0.000000189124 -940.778689657253 -0.000000011462 -940.778689657544 -0.000000000291 -940.778689657564 -0.000000000020 -940.778689657577 -0.000000000013 -940.778689658 18 9.368518701150e+02 -4.210520680043e+03 1.332873995946e+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= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783530. 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= 6.83D-15 1.00D-09 XBig12= 1.85D+02 5.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.83D-15 1.00D-09 XBig12= 5.23D+01 2.38D+00. 99 vectors produced by pass 2 Test12= 6.83D-15 1.00D-09 XBig12= 1.78D-01 6.04D-02. 99 vectors produced by pass 3 Test12= 6.83D-15 1.00D-09 XBig12= 7.29D-05 6.61D-04. 45 vectors produced by pass 4 Test12= 6.83D-15 1.00D-09 XBig12= 3.18D-09 4.62D-06. 3 vectors produced by pass 5 Test12= 6.83D-15 1.00D-09 XBig12= 1.04D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.933 -6.828 133.593 -5.746 -0.208 114.064 257.119 -19.547 205.452 -24.619 -7.160 212.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.300S 2017-06-21T13:15:32.000+02:00 -88.07760 -18.81686 -18.77151 -10.04447 -9.95203 -9.94285 -9.91165 -9.89572 -9.89381 -9.89352 -9.87743 -9.87727 -9.87087 -7.67795 -5.70206 -5.69648 -5.68658 -1.02079 -0.94100 -0.76364 -0.73010 -0.71111 -0.63235 -0.61770 -0.61420 -0.60717 -0.60472 -0.55340 -0.49750 -0.46567 -0.45342 -0.42414 -0.41690 -0.40892 -0.40449 -0.39657 -0.38937 -0.37640 -0.36601 -0.36135 -0.34797 -0.34550 -0.34535 -0.33554 -0.31945 -0.31745 -0.31281 -0.30855 -0.29631 -0.28231 -0.27645 -0.26942 -0.26405 -0.25763 -0.23923 -0.19102 -0.07052 -0.00266 0.01814 0.03374 0.06845 0.08583 0.09649 0.10593 0.11110 0.11862 0.12148 0.12847 0.13137 0.13395 0.14359 0.14618 0.15141 0.15742 0.16054 0.16825 0.17385 0.17979 0.18640 0.19475 0.20015 0.20604 0.21100 0.22008 0.23111 0.23419 0.24323 0.25589 0.26292 0.26662 0.27825 0.28418 0.29238 0.29696 0.31977 0.32451 0.32963 0.33495 0.34613 0.35025 0.35595 0.37415 0.39069 0.40073 0.40629 0.41771 0.42263 0.42922 0.44638 0.46134 0.46786 0.48587 0.49953 0.51476 0.52065 0.54908 0.55860 0.57710 0.59453 0.63216 0.64751 0.67803 0.70056 0.70316 0.73820 0.75335 0.77066 0.79115 0.81451 0.86471 0.88274 0.90058 0.90652 0.95286 0.96188 0.98143 0.98921 1.00473 1.02781 1.04649 1.06804 1.09219 1.09868 1.10487 1.13352 1.14686 1.16384 1.17116 1.18531 1.20351 1.21822 1.26312 1.26672 1.28366 1.28960 1.31718 1.33087 1.37398 1.44306 1.58989 1.65641 5.17697 5.20983 5.30258 7.46731 22.35805 22.47908 22.55624 22.59866 22.63364 22.63691 22.65423 22.66184 22.68411 22.70279 41.44306 41.51260 191.70560 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.165667 -0.427268 -0.224522 0.302684 -0.358947 -0.107533 -0.724821 -0.730833 -0.705529 -0.672234 -0.709919 -0.718281 0.270186 0.250338 0.189899 0.210693 0.207254 0.215981 0.233211 0.203517 0.208849 0.196669 0.222929 0.215339 0.237450 0.217727 0.212807 0.233197 0.221002 0.231037 0.264722 0.288425 0.380307 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 O O C C C C C C C C C C 0.165667 -0.046961 -0.224522 0.302684 0.081290 -0.107533 -0.090892 -0.085257 -0.070592 -0.004251 -0.024683 -0.165135 0.270186 0.00000 -8.83058633e-01 1.18385064e-01 9.97783134e-01 1.52933256e+02 -6.82755634e+00 1.33592583e+02 -5.74608788e+00 -2.08183920e-01 1.14064092e+02 -18.7232 -12.0904 -0.0005 0.0013 0.0014 11.2674 26.1817 39.8498 63.7769 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 25.7158 39.4789 63.7213 74.9711 109.9723 155.3040 168.9797 180.5996 210.0197 230.0065 236.7412 250.8169 267.1737 282.0166 300.3171 310.5884 322.8952 354.1102 372.7748 380.3771 383.7063 411.5050 440.1757 503.3723 515.3184 554.7278 571.6274 641.9944 732.2935 735.4403 801.5632 821.8796 855.5131 880.2223 902.8139 927.1427 927.4989 934.9492 943.6774 985.5741 1002.4519 1024.0084 1033.1344 1045.0050 1105.5841 1147.3440 1165.6492 1201.5949 1209.2200 1227.1541 1233.6636 1253.7781 1302.7006 1319.5008 1354.5783 1371.5026 1376.9150 1381.8921 1395.2438 1407.8175 1423.5308 1446.5961 1455.9283 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