Gaussian 09 GINC-KIMIK2034 CBGUSER 000021272 EM64L-G09RevD.01 26-Apr-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 212.18419999999992 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6594.inp" -scrdir="/scratch/" chk=000021272.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 000021272 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 32 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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 R34 R35 R36 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 2 3 12 13 6 8 10 7 9 11 8 14 16 9 15 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 1.4531 1.453 1.7653 1.7782 1.4558 1.4557 1.4578 1.4557 1.4558 1.4578 1.5008 1.4832 1.0839 1.5008 1.4833 1.0839 1.0822 1.0829 1.0822 1.0828 1.5196 1.0987 1.0985 1.5197 1.0986 1.0986 1.0952 1.0952 1.0951 1.0951 1.0946 1.0947 1.0953 1.0953 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 2 2 2 3 3 12 6 8 7 9 4 4 8 8 14 5 5 9 9 15 4 4 6 6 18 5 5 7 7 20 4 4 4 12 12 22 5 5 5 13 13 24 1 1 1 10 10 26 1 1 1 11 11 28 6 6 6 30 30 31 7 7 7 33 33 34 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 12 13 12 13 13 10 10 11 11 14 16 14 16 16 15 17 15 17 17 18 19 18 19 19 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.5883 108.2299 107.5585 108.2285 107.5598 103.354 112.8302 110.6047 112.8318 110.5993 121.9451 118.575 119.6561 117.8022 111.0443 121.9416 118.5695 119.6563 117.8008 111.0486 115.4243 118.8941 118.8654 118.1413 115.0888 115.4184 118.8898 118.8662 118.147 115.0924 110.9766 113.5391 108.7324 109.4193 108.1833 105.7296 110.974 113.5574 108.7472 109.3991 108.1688 105.7329 111.2451 107.3946 107.3472 110.9694 110.837 108.903 111.2431 107.2459 107.2018 111.0581 110.9256 109.0093 110.2638 110.1617 112.2738 108.0218 108.0608 107.9251 112.2732 110.2549 110.1612 108.0714 107.924 108.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 12 12 12 10 10 10 10 6 6 6 8 8 8 11 11 11 11 7 7 7 9 9 9 14 14 16 16 4 4 4 8 8 8 16 16 16 15 15 17 17 5 5 5 9 9 9 17 17 17 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 8 8 10 10 10 10 10 10 7 7 9 9 11 11 11 11 11 11 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 14 16 18 19 12 22 23 12 22 23 15 17 20 21 13 24 25 13 24 25 18 19 18 19 30 31 32 30 31 32 30 31 32 20 21 20 21 33 34 35 33 34 35 33 34 35 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 66.1346 -172.2537 -55.2834 -66.1282 55.4835 172.4538 -179.9973 -58.3855 58.5848 -65.6484 55.9749 172.9196 65.6476 -172.7291 -55.7844 179.999 -58.3776 58.5671 -150.1606 -4.9269 144.602 1.6062 114.4302 -9.309 -126.694 -178.2046 58.0562 -59.3288 -150.1632 -4.9369 144.5958 1.6087 114.4369 -9.2871 -126.6973 -178.199 58.077 -59.3332 -7.6764 139.8815 -147.7945 -0.2366 -152.1447 88.72 -31.5909 -82.2701 158.5946 38.2837 60.305 -58.8303 -179.1412 -7.6842 139.8938 -147.8086 -0.2306 -31.5933 -152.1541 88.7154 38.287 -82.2737 158.5957 -179.1339 60.3053 -58.8253 179.0758 59.5708 -61.5665 -54.8607 -174.3657 64.497 59.8699 -59.6351 179.2276 179.0759 59.7008 -61.6921 -54.8538 -174.2289 64.3783 59.8623 -59.5128 179.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7649 LenP2D= 24015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.93D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00337 0.00506 0.00657 0.00739 0.00924 0.00939 0.00988 0.02257 0.02262 0.02827 0.03150 0.03690 0.03826 0.04241 0.04384 0.04462 0.04511 0.04803 0.04827 0.04935 0.04950 0.05488 0.05721 0.05763 0.05906 0.05953 0.05954 0.06018 0.06098 0.07707 0.07753 0.07864 0.08129 0.08577 0.08702 0.10563 0.11284 0.11545 0.11852 0.11911 0.12234 0.12268 0.12347 0.12366 0.14861 0.15217 0.15939 0.16000 0.16000 0.16000 0.16012 0.16361 0.16733 0.17201 0.17273 0.18075 0.18830 0.20848 0.21494 0.21865 0.22018 0.22385 0.24492 0.27272 0.27495 0.28456 0.30399 0.30582 0.30974 0.31306 0.33195 0.33836 0.33843 0.33921 0.34123 0.34201 0.34205 0.34212 0.34218 0.34222 0.34228 0.34238 0.34277 0.34287 0.34306 0.34448 0.35332 0.35527 0.35586 0.35649 0.35718 0.35732 0.36206 0.37171 0.37247 0.39140 0.60320 0.94578 RFO step: Lambda=-3.02868359D-07. 1 2 3 0.00229474 0.00000568 0.00000000 0.00000194 0.00000029 0.00000029 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 R34 R35 R36 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 A62 A63 A64 A65 A66 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 3.10161 3.10130 3.66022 3.66133 2.86853 2.86223 2.81546 2.86845 2.86212 2.81536 2.87553 2.86549 2.08221 2.87557 2.86546 2.08221 2.06907 2.07642 2.06909 2.07644 2.89322 2.10786 2.08805 2.89297 2.10790 2.08810 2.08166 2.08130 2.08177 2.08123 2.08973 2.08955 2.08548 2.08548 2.08973 2.08956 2.10572 1.87373 1.88050 1.88047 1.87469 1.83067 2.02718 2.00715 2.02766 2.00737 2.04271 2.01639 2.13341 2.00957 2.01605 2.04259 2.01657 2.13348 2.00955 2.01599 2.00729 2.05919 2.08990 2.05547 2.00944 2.00732 2.05919 2.09000 2.05550 2.00934 1.86733 1.98372 1.89469 1.91975 1.91146 1.88613 1.86767 1.98372 1.89473 1.92012 1.91113 1.88571 1.89083 1.84799 1.81614 1.95391 1.98831 1.95452 1.89106 1.84812 1.81554 1.95314 1.98947 1.95432 1.93463 1.93772 1.92570 1.88750 1.89345 1.88327 1.92569 1.93471 1.93765 1.89345 1.88325 1.88751 1.42800 -2.75648 -0.69357 -0.86464 1.23406 -2.98622 -2.85808 -0.75937 1.30353 -0.84717 1.25084 -2.96988 1.44617 -2.73901 -0.67654 -2.83953 -0.74152 1.32094 -2.47005 -0.00517 2.47252 0.00935 1.63331 -0.48925 -2.58855 2.81292 0.69036 -1.40894 -2.46987 -0.00500 2.47194 0.00889 1.63206 -0.49120 -2.58999 2.81195 0.68869 -1.41010 -0.02300 2.57081 -2.62587 -0.03207 -2.74370 1.44121 -0.64588 -1.52656 2.65834 0.57126 1.07448 -1.02380 -3.11089 -0.02282 2.57102 -2.62568 -0.03184 -0.64625 -2.74412 1.44076 0.57081 -1.52706 2.65782 -3.11133 1.07398 -1.02433 3.11907 1.08777 -1.15221 -1.00173 -3.03303 1.01018 1.06872 -0.96258 3.08063 3.11078 1.07961 -1.16041 -1.00957 -3.04074 1.00242 1.06038 -0.97079 3.07237 -0.00003 -0.00002 0.00009 0.00007 -0.00010 -0.00007 -0.00005 -0.00011 -0.00007 -0.00005 -0.00004 0.00005 0.00002 -0.00004 0.00005 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00005 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00036 0.00077 0.00077 -0.00028 -0.00024 -0.00010 -0.00030 -0.00026 -0.00009 0.00011 0.00006 0.00006 0.00012 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 -0.00006 0.00013 0.00010 -0.00007 0.00012 0.00012 0.00005 0.00002 0.00006 0.00002 0.00004 0.00005 0.00003 0.00004 0.00004 0.00005 0.00010 0.00005 -0.00015 -0.00012 0.00015 -0.00005 0.00026 0.00034 0.00028 0.00034 -0.00004 0.00029 0.00012 0.00000 -0.00019 -0.00004 0.00028 0.00007 0.00002 -0.00016 0.00026 0.00009 0.00012 -0.00012 -0.00015 0.00028 0.00007 0.00013 -0.00014 -0.00015 0.00032 -0.00011 -0.00011 0.00017 -0.00008 -0.00019 0.00031 -0.00014 -0.00011 0.00020 -0.00008 -0.00018 0.00003 -0.00013 -0.00017 -0.00017 0.00048 -0.00007 0.00003 -0.00018 -0.00013 -0.00025 0.00054 -0.00005 -0.00010 0.00016 0.00008 -0.00006 -0.00002 -0.00007 0.00006 -0.00010 0.00018 -0.00003 -0.00007 -0.00006 0.00198 0.00171 0.00150 0.00190 0.00164 0.00143 0.00180 0.00154 0.00133 0.00165 0.00127 0.00108 0.00178 0.00140 0.00121 0.00168 0.00130 0.00111 0.00047 0.00049 -0.00021 -0.00042 0.00004 -0.00033 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0.00189 0.00166 0.00214 0.00172 0.00149 0.00042 0.00074 -0.00061 -0.00111 -0.00073 -0.00089 -0.00073 -0.00001 -0.00018 -0.00002 0.00036 0.00070 -0.00069 -0.00121 -0.00012 -0.00028 -0.00018 0.00064 0.00047 0.00057 0.00024 -0.00053 0.00089 0.00012 0.00186 0.00190 0.00180 0.00188 0.00191 0.00181 0.00129 0.00132 0.00123 0.00024 -0.00054 0.00090 0.00012 0.00183 0.00191 0.00194 0.00183 0.00191 0.00194 0.00123 0.00132 0.00135 -0.00181 -0.00155 -0.00174 -0.00175 -0.00149 -0.00168 -0.00199 -0.00173 -0.00191 -0.00207 -0.00172 -0.00190 -0.00203 -0.00168 -0.00185 -0.00222 -0.00187 -0.00205 3.10180 3.10150 3.66112 3.66218 2.86793 2.86172 2.81520 2.86781 2.86159 2.81510 2.87560 2.86563 2.08229 2.87565 2.86561 2.08229 2.06912 2.07653 2.06913 2.07654 2.89300 2.10797 2.08816 2.89277 2.10800 2.08822 2.08173 2.08132 2.08185 2.08125 2.08978 2.08961 2.08553 2.08553 2.08978 2.08961 2.10585 1.87386 1.88028 1.88028 1.87493 1.83054 2.02793 2.00774 2.02846 2.00795 2.04294 2.01676 2.13348 2.00950 2.01576 2.04282 2.01695 2.13353 2.00950 2.01571 2.00776 2.05942 2.09003 2.05526 2.00917 2.00780 2.05943 2.09014 2.05528 2.00906 1.86747 1.98365 1.89483 1.91984 1.91132 1.88596 1.86774 1.98365 1.89489 1.92024 1.91097 1.88557 1.89074 1.84791 1.81596 1.95371 1.98893 1.95439 1.89102 1.84798 1.81541 1.95287 1.99011 1.95422 1.93453 1.93789 1.92573 1.88743 1.89343 1.88325 1.92572 1.93461 1.93783 1.89343 1.88323 1.88744 1.43066 -2.75414 -0.69150 -0.86211 1.23628 -2.98427 -2.85567 -0.75729 1.30535 -0.84504 1.25255 -2.96840 1.44849 -2.73712 -0.67488 -2.83738 -0.73980 1.32243 -2.46963 -0.00443 2.47191 0.00824 1.63258 -0.49014 -2.58928 2.81291 0.69018 -1.40896 -2.46950 -0.00430 2.47124 0.00768 1.63194 -0.49148 -2.59017 2.81258 0.68916 -1.40953 -0.02276 2.57028 -2.62498 -0.03194 -2.74183 1.44310 -0.64408 -1.52468 2.66026 0.57307 1.07577 -1.02248 -3.10967 -0.02258 2.57048 -2.62478 -0.03172 -0.64442 -2.74221 1.44270 0.57264 -1.52515 2.65976 -3.11010 1.07530 -1.02298 3.11726 1.08621 -1.15394 -1.00348 -3.03453 1.00850 1.06673 -0.96431 3.07872 3.10871 1.07789 -1.16231 -1.01160 -3.04242 1.00056 1.05816 -0.97266 3.07032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000025 0.006991 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.195653e-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 R34 R35 R36 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 2 3 12 13 6 8 10 7 9 11 8 14 16 9 15 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 1.6413 1.6411 1.9369 1.9375 1.518 1.5146 1.4899 1.5179 1.5146 1.4898 1.5217 1.5163 1.1019 1.5217 1.5163 1.1019 1.0949 1.0988 1.0949 1.0988 1.531 1.1154 1.1049 1.5309 1.1155 1.105 1.1016 1.1014 1.1016 1.1013 1.1058 1.1057 1.1036 1.1036 1.1058 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A62 A63 A64 A65 A66 2 2 2 3 3 12 6 8 7 9 4 4 8 8 14 5 5 9 9 15 4 4 6 6 18 5 5 7 7 20 4 4 4 12 12 22 5 5 5 13 13 24 1 1 1 10 10 26 1 1 1 11 11 28 6 6 6 30 30 31 7 7 7 33 33 34 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 12 13 12 13 13 10 10 11 11 14 16 14 16 16 15 17 15 17 17 18 19 18 19 19 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.6489 107.3565 107.7448 107.7428 107.4116 104.8898 116.1491 115.0014 116.1764 115.0138 117.0386 115.5307 122.2351 115.1397 115.5112 117.0319 115.541 122.2393 115.139 115.5079 115.0095 117.9827 119.7424 117.7695 115.1325 115.0112 117.9832 119.7481 117.7713 115.1267 106.99 113.6588 108.5578 109.9937 109.5184 108.0673 107.0093 113.6588 108.5598 110.0146 109.4994 108.043 108.3369 105.8818 104.0572 111.9505 113.9215 111.9857 108.3499 105.8894 104.0228 111.907 113.9881 111.9743 110.8459 111.0229 110.3347 108.146 108.4866 107.9037 110.3339 110.8509 111.0191 108.487 107.9024 108.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 12 12 12 10 10 10 10 6 6 6 8 8 8 11 11 11 11 7 7 7 9 9 9 14 14 16 16 4 4 4 8 8 8 16 16 16 15 15 17 17 5 5 5 9 9 9 17 17 17 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 8 8 10 10 10 10 10 10 7 7 9 9 11 11 11 11 11 11 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 14 16 18 19 12 22 23 12 22 23 15 17 20 21 13 24 25 13 24 25 18 19 18 19 30 31 32 30 31 32 30 31 32 20 21 20 21 33 34 35 33 34 35 33 34 35 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 81.8183 -157.9348 -39.7389 -49.5404 70.7065 -171.0977 -163.7558 -43.5089 74.6869 -48.5391 71.6676 -170.1617 82.8597 -156.9336 -38.7629 -162.6928 -42.4862 75.6845 -141.5235 -0.2964 141.6652 0.5357 93.5817 -28.0318 -148.313 161.1683 39.5548 -80.7264 -141.5129 -0.2866 141.6315 0.5094 93.51 -28.1435 -148.3954 161.1126 39.4591 -80.7929 -1.3177 147.2966 -150.4515 -1.8372 -157.2024 82.575 -37.0063 -87.4655 152.3118 32.7305 61.563 -58.6596 -178.2409 -1.3073 147.3086 -150.4405 -1.8245 -37.0273 -157.2265 82.5495 32.7052 -87.4941 152.2819 -178.2663 61.5345 -58.6895 178.7093 62.3244 -66.0166 -57.395 -173.7799 57.879 61.233 -55.1519 176.5071 178.2347 61.8573 -66.4869 -57.8442 -174.2216 57.4342 60.7552 -55.6222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453117 0.000000 1.453028 2.524221 0.000000 4.028238 4.500017 4.487570 0.000000 4.040380 4.482188 4.494515 7.679291 0.000000 4.924438 5.012718 5.581651 1.455764 8.557740 0.000000 4.935943 5.575756 5.006083 8.557636 1.455699 9.576962 0.000000 5.107868 5.401253 5.370900 1.455680 8.960870 1.500791 9.815927 0.000000 5.118798 5.362849 5.393172 8.959594 1.455792 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9.873338 3.889563 4.410695 10.758056 10.585246 4.394680 5.007704 8.559803 7.833784 4.265480 3.471759 6.018637 6.914198 1.790863 0.000000 6.479270 6.999942 7.155878 2.715121 9.668661 2.163394 10.539076 2.799796 11.146102 4.137536 8.816766 4.563979 7.406029 1.103591 10.930490 3.123245 10.488232 2.651411 3.855509 11.805785 11.501768 4.653662 4.806348 9.300891 8.877707 4.580039 4.393541 6.979632 7.477724 1.792965 1.786298 0.000000 6.481296 7.149526 7.013673 9.679394 2.715046 10.529428 2.163372 11.155644 2.799750 8.826309 4.137506 7.406261 4.564067 10.916330 1.103590 10.464272 3.123206 11.824662 11.509893 2.651463 3.855481 9.296269 8.907174 4.654338 4.806036 6.994175 7.456651 4.572194 4.401404 11.898574 10.225328 11.096875 0.000000 6.962653 7.803349 7.082355 10.269082 3.497404 11.299798 2.171598 11.712938 3.164785 9.329151 4.692916 8.050885 5.196946 11.820160 1.105836 11.294770 2.600541 12.338206 11.997006 3.295755 3.922288 9.833651 9.198019 4.805388 5.550238 7.577948 8.325607 5.537981 4.774945 12.850582 11.250483 11.919959 1.792967 0.000000 5.858351 6.891871 6.111733 8.752520 3.050613 9.785622 2.173644 10.229912 3.535253 7.953270 4.061745 6.633630 4.052845 10.209609 1.105745 9.872400 2.585993 10.799823 10.614578 3.889607 4.410689 8.570659 7.875495 4.395960 5.007169 6.040122 6.904288 4.255878 3.478269 11.256558 9.635872 10.249579 1.786284 1.790867 0.000000 1.2133004 0.1634237 0.1576092 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7609 LenP2D= 23630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.35D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1049.21355185975 -1049.28579678090 -0.072244921142 -1049.68744717470 -0.401650393799 -1049.72764062715 -0.040193452453 -1049.78479108661 -0.057150459464 -1049.78545140864 -0.000660322033 -1049.78557144620 -0.000120037559 -1049.78557806036 -0.000006614153 -1049.78538585987 0.000192200483 -1049.78538485726 0.000001002609 -1049.78538632386 -0.000001466598 -1049.78538634192 -0.000000018053 -1049.78538635775 -0.000000015830 -1049.78538635815 -0.000000000408 -1049.78538635816 -0.000000000001 -1049.78538635821 -0.000000000054 -1049.78538636 16 1.048036871503e+03 -4.784661111465e+03 1.526833353262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10025970e-02 9.36295332e-01 -5.45333042e-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 34 35 16 8 8 7 7 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 -0.004974495 0.122721702 0.000750728 0.023702473 -0.096816229 0.161408386 -0.023752487 -0.097180869 -0.161353080 -0.032684786 0.016158264 -0.010336061 0.032467127 0.016277581 0.010324366 0.027748302 -0.001295179 0.017069968 -0.027694633 -0.001335099 -0.016996135 0.025128859 -0.012173389 -0.007731784 -0.025027701 -0.012116412 0.007745419 -0.019301534 -0.009531684 -0.011070350 0.020261796 -0.009669256 0.010959573 0.037943525 0.039361708 -0.002667864 -0.033641685 0.037023508 0.001969489 0.001036238 0.016965832 0.002715686 -0.001127389 0.016850192 -0.002762570 -0.007056881 -0.010921845 0.005024146 0.007079671 -0.010950411 -0.005055750 0.006800538 0.002149292 -0.005376289 -0.000853987 -0.010334169 -0.001240444 -0.006836677 0.002150470 0.005384307 0.000874842 -0.010379505 0.001247213 0.002274125 -0.005648607 0.008623612 -0.000941793 -0.001693941 -0.006182462 -0.002302474 -0.005665317 -0.008624404 0.000928570 -0.001652274 0.006163022 0.000909215 0.002523383 -0.003940599 0.000160475 0.003562243 0.004208648 -0.000917955 0.002625711 0.004092634 -0.000226411 0.003640245 -0.004349160 0.005942105 -0.002059841 0.003001248 -0.001687081 0.006609336 0.005413264 0.000567689 0.003090160 -0.004640323 -0.000593191 0.003119306 0.004676122 -0.005918411 -0.002043409 -0.002980110 0.001714022 0.006638503 -0.005470446 0.161408386 0.031255081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.87870387411 -1049.87888791717 -0.000184043056 -1049.87888490724 0.000003009928 -1049.87888990886 -0.000005001617 -1049.87912345078 -0.000233541918 -1049.87912211864 0.000001332140 -1049.87912369646 -0.000001577820 -1049.87912363990 0.000000056558 -1049.87912373086 -0.000000090960 -1049.87912373513 -0.000000004268 -1049.87912373518 -0.000000000052 -1049.87912373520 -0.000000000019 -1049.87912374 12 1.045674281033e+03 -4.696569046740e+03 1.484788368583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.277375 -18.749813 -18.749780 -14.011229 -14.011202 -9.952495 -9.952489 -9.942383 -9.942379 -9.940566 -9.940529 -9.929531 -9.929497 -9.893901 -9.893880 -7.870026 -5.889820 -5.887985 -5.887059 -0.952229 -0.888886 -0.888701 -0.860225 -0.747965 -0.736697 -0.681837 -0.666380 -0.644140 -0.611470 -0.561305 -0.550080 -0.548429 -0.523931 -0.522620 -0.472253 -0.459976 -0.452970 -0.442263 -0.428259 -0.426804 -0.404250 -0.396582 -0.390523 -0.376782 -0.373174 -0.369463 -0.367954 -0.359255 -0.354523 -0.345412 -0.340442 -0.325250 -0.325170 -0.289347 -0.284753 -0.278175 -0.278024 -0.235331 -0.227874 -0.223222 -0.222673 -0.198692 -0.197985 -0.068047 -0.022507 -0.014628 0.015556 0.052506 0.057249 0.059493 0.074033 0.078538 0.087126 0.093328 0.095632 0.100139 0.100576 0.109702 0.112542 0.122785 0.127227 0.137449 0.141799 0.149117 0.150337 0.156963 0.159576 0.160860 0.174934 0.175153 0.185052 0.185524 0.197517 0.205248 0.205829 0.208042 0.216506 0.239085 0.243339 0.252156 0.255668 0.258107 0.260386 0.265174 0.284563 0.287094 0.291563 0.302554 0.304630 0.311723 0.318678 0.340495 0.342317 0.356792 0.359324 0.370851 0.375307 0.392191 0.397164 0.416054 0.418527 0.418981 0.438166 0.444804 0.465887 0.470071 0.473519 0.499866 0.539356 0.543410 0.579394 0.585795 0.636365 0.638387 0.680831 0.695760 0.730044 0.731640 0.741302 0.760806 0.773106 0.784967 0.820402 0.833956 0.844117 0.858825 0.875912 0.890027 0.903854 0.904984 0.915687 0.930576 0.932082 0.944900 0.980103 0.993025 1.016179 1.053749 1.060260 1.066528 1.068021 1.077003 1.084117 1.086803 1.118373 1.157728 1.166598 1.174462 1.181545 1.201437 1.214200 1.237597 1.269937 1.342300 1.371195 1.372179 1.479031 1.483356 1.515423 5.111736 5.146039 5.221883 7.332110 22.428774 22.436268 22.492843 22.511004 22.585089 22.585429 22.608499 22.609366 22.639599 22.640916 31.497815 31.501651 41.421139 41.443858 191.566485 121.098028 29.119926 29.119937 22.048593 22.048597 15.954527 15.954744 15.957759 15.958169 15.958278 15.958277 15.957059 15.957058 15.956707 15.956708 18.404893 17.467689 17.472905 17.474396 2.569483 1.712061 1.717158 2.843569 1.714797 1.455463 1.754805 1.452978 1.685768 1.586490 2.112196 1.370626 1.625798 1.371416 1.348129 1.234596 1.155965 1.124890 0.999389 1.390862 1.601536 1.450870 1.499777 1.609049 1.128621 1.031875 1.376726 1.851803 1.119839 1.203761 1.106073 1.307095 1.164041 1.164789 1.435353 1.496109 1.504651 1.498505 2.176728 2.246877 2.323737 2.054645 1.698894 1.735096 3.069941 2.661290 2.553890 2.704080 1.152067 1.496566 1.516980 1.438928 1.378266 1.322550 1.321349 1.253300 1.390693 1.255452 1.418899 1.068132 1.446082 1.331624 1.095885 1.312290 1.235130 1.244870 1.001935 0.969212 1.204880 0.987866 1.050068 1.185077 1.273738 1.505218 0.973729 1.144555 1.381642 1.422428 1.469607 1.557102 1.298821 1.355852 1.465785 1.397920 1.262213 1.497013 1.579380 1.471731 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 34 H 1S 2S 35 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 0.74104 1.22737 0.97759 1.00597 1.13501 0.60643 1.79804 1.79713 1.79615 0.21014 0.20951 0.20801 0.70188 0.69683 0.70126 0.55700 0.44685 0.25244 1.13287 0.85895 0.97484 1.02817 1.23861 1.13708 0.88244 0.52619 0.46398 0.33310 1.13287 0.85895 0.97488 1.02807 1.23878 1.13654 0.88279 0.52632 0.46350 0.33327 1.15985 0.83030 0.87230 0.85078 0.84444 1.06296 0.98476 0.02115 0.30349 0.19436 1.15985 0.83030 0.87226 0.85070 0.84409 1.06427 0.98393 0.01996 0.30466 0.19423 1.17435 0.81422 0.74991 0.51005 0.85096 0.90801 0.83751 0.10900 0.03247 0.04848 1.17435 0.81422 0.74992 0.50996 0.84910 0.90842 0.83898 0.10753 0.03318 0.04903 1.17431 0.81430 0.74831 0.60914 0.81674 0.92890 0.89467 0.12274 0.21934 0.13422 1.17431 0.81430 0.74830 0.60915 0.81592 0.92929 0.89510 0.12252 0.22029 0.13362 1.17433 0.81423 0.73538 0.64151 0.80256 0.86830 0.96440 0.01050 0.12251 0.21820 1.17433 0.81423 0.73541 0.64125 0.80386 0.86825 0.96318 0.01139 0.12327 0.21725 1.17442 0.81401 0.73203 0.75119 0.79601 0.86045 0.96240 0.10912 0.13633 0.24787 1.17442 0.81401 0.73199 0.75139 0.79594 0.86082 0.96207 0.10982 0.13692 0.24609 1.17424 0.81434 0.72840 0.69852 0.91481 0.87253 0.93082 0.21295 0.14413 0.22344 1.17424 0.81434 0.72840 0.69856 0.91471 0.87268 0.93077 0.21270 0.14441 0.22340 0.51507 0.25328 0.51508 0.25344 0.51385 0.24715 0.51218 0.26439 0.51385 0.24713 0.51218 0.26440 0.50899 0.28134 0.50843 0.21989 0.50904 0.28167 0.50831 0.21965 0.50486 0.22339 0.50554 0.21984 0.50486 0.22372 0.50553 0.21933 0.50791 0.27863 0.50951 0.27398 0.50804 0.26145 0.50804 0.26147 0.50791 0.27864 0.50950 0.27395 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 34 35 S O O N N 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 0.931355 -0.576225 -0.575966 -0.124383 -0.124241 -0.034958 -0.034683 -0.462656 -0.462801 -0.351916 -0.352411 -0.583836 -0.583456 -0.714177 -0.714217 0.231654 0.231474 0.238999 0.223430 0.239021 0.223419 0.209672 0.271681 0.209293 0.272046 0.271750 0.274617 0.271414 0.275135 0.213459 0.216506 0.230512 0.230493 0.213454 0.216542 0.00000 -6.82404708e-03 1.31205817e+00 9.65482277e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0173 3.3349 0.0245 3.3351 -74.4501 -109.6233 -107.4490 -0.0027 5.0121 -0.0944 22.7240 -12.4491 -10.2749 -0.0027 5.0121 -0.0944 -0.5618 43.2398 1.3812 -0.0198 -13.4677 0.6998 -0.3401 22.3241 0.5383 15.9929 -7345.1451 -864.2807 -516.8851 0.4369 18.8478 1.7862 -2.7667 36.5157 -3.1819 -1438.7522 -1400.8796 -246.6228 -0.2130 10.0559 0.5061 0 -1049.8791237 8.712E-9 6.129E-5 16.8947595,-9.255625,-7.6391345,-0.0020107,3.7263621,-0.0701715 C01[X(C10H20N2O2S1)] -0.006824 1.3120582 0.0096548 @ -0.000019877 -0.000141305 0.000003782 -0.000013190 0.000021909 -0.000022399 0.000017066 0.000014079 0.000017535 0.000143469 -0.000176818 0.000150839 -0.000146035 -0.000171448 -0.000167582 -0.000110170 0.000004300 -0.000174133 0.000113971 0.000003897 0.000178622 -0.000121603 0.000115465 0.000002242 0.000124932 0.000116702 0.000001578 -0.000023285 0.000123337 -0.000045670 0.000013037 0.000108126 0.000054864 0.000110983 0.000000997 -0.000003129 -0.000085450 -0.000000100 0.000004744 0.000003642 0.000017806 0.000025634 -0.000002927 0.000019923 -0.000025641 0.000004655 -0.000002333 0.000033667 -0.000004585 -0.000001637 -0.000033940 0.000038787 -0.000026088 -0.000002116 0.000030022 -0.000028657 0.000006952 -0.000038220 -0.000025878 0.000002973 -0.000030607 -0.000028602 -0.000006631 0.000010521 -0.000030384 0.000013084 -0.000017011 -0.000009082 -0.000016313 -0.000009804 -0.000025472 -0.000013867 0.000016633 -0.000009761 0.000014161 0.000000249 0.000022814 -0.000001519 -0.000013585 0.000025250 0.000006229 -0.000001621 0.000019032 0.000004354 0.000011167 0.000024471 -0.000007359 0.000020676 -0.000005346 -0.000001027 0.000003742 0.000011691 0.000026856 -0.000011222 0.000013784 -0.000007123 0.000011214 0.000014110 0.000006251 -0.000021091 -0.000005802 0.000001505 -0.000004485 0.000011021 -0.000027421 212.18419999999992 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000021272 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7311.inp" -scrdir="/scratch/" chk=000021272-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 000021272 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 32 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000185 0.000059 0.036123 0.012734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.2272849887 198 452 198 63 63 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 35 35 35 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 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641300 0.000000 1.641136 2.851920 0.000000 4.157268 4.823947 4.575067 0.000000 4.157881 4.566497 4.837771 7.888737 0.000000 5.013872 5.254672 5.706735 1.517961 8.666173 0.000000 5.018536 5.699866 5.273926 8.684900 1.517917 9.637454 0.000000 5.338144 5.763730 5.591728 1.514629 9.262664 1.521667 10.076416 0.000000 5.339891 5.580260 5.783263 9.265659 1.514572 10.057895 1.521686 10.596393 0.000000 2.821618 3.517924 3.182124 1.489874 6.806758 2.552904 7.601805 2.534028 8.097444 0.000000 2.822246 3.173586 3.531153 6.805592 1.489821 7.585206 2.553200 8.093367 2.534108 5.594684 0.000000 1.936907 2.888287 2.895226 2.428336 5.472729 3.322988 6.343800 3.804709 6.849501 1.531023 4.395293 0.000000 1.937491 2.895881 2.889660 5.476649 2.428492 6.338071 3.322764 6.851769 3.804662 4.398716 1.530894 3.071498 0.000000 6.062145 6.346821 6.897045 2.587709 9.310920 1.516349 10.302392 2.660126 10.768463 3.826581 8.400605 4.226179 7.078373 0.000000 6.066435 6.891785 6.363023 9.333252 2.587568 10.305892 1.516337 10.791483 2.660186 8.419401 3.826648 7.084738 4.225878 10.796647 0.000000 4.766707 4.668602 5.608476 2.227114 8.422590 1.101857 9.504238 2.225789 9.761330 2.671588 7.279919 3.345764 6.182572 2.225441 10.283417 0.000000 4.774518 5.603429 4.691767 8.453692 2.227197 9.518343 1.101858 9.794231 2.225799 7.306959 2.672295 6.195470 3.345473 10.294610 2.225392 9.423532 0.000000 6.236133 6.792768 6.376320 2.212494 10.077319 2.273185 10.813633 1.094904 11.432713 3.421571 8.962841 4.626080 7.654702 2.892883 11.438925 3.156651 10.507326 0.000000 5.355369 5.611796 5.458788 2.250160 9.442415 2.254074 10.259060 1.098796 10.692382 2.686892 8.167031 4.137910 7.060464 3.573302 11.101939 2.502040 9.912770 1.851510 0.000000 6.236331 6.363796 6.810789 10.073388 2.212470 10.785911 2.273274 11.424427 1.094913 8.961381 3.421496 7.648508 4.626200 11.405651 2.893084 10.464626 3.156685 12.265684 11.558932 0.000000 5.357836 5.445822 5.634385 9.446610 2.250119 10.241961 2.254117 10.693647 1.098802 8.172308 2.687083 7.059496 4.137739 11.080574 3.573406 9.881236 2.502077 11.568457 10.676951 1.851464 0.000000 2.959970 3.128751 3.393377 2.190359 7.058578 2.690074 7.962329 2.722070 8.267882 1.115430 5.735626 2.180833 4.753914 4.124917 8.919617 2.385518 7.677746 3.763015 2.499037 9.123618 8.231198 0.000000 2.986607 3.947983 2.742686 2.118607 6.940931 3.418433 7.541851 2.945652 8.149773 1.104947 5.713962 2.166880 4.562831 4.678612 8.372948 3.656770 7.097028 3.646004 2.948690 9.088906 8.164686 1.797100 0.000000 2.965189 3.384492 3.150795 7.070803 2.190333 7.959645 2.691056 8.278713 2.721700 5.747532 1.115455 4.759156 2.181006 8.914777 4.126005 7.663982 2.387335 9.140769 8.240770 3.762434 2.498231 5.842908 5.678172 0.000000 2.982233 2.729023 3.957650 6.921510 2.118608 7.505436 3.418978 8.124943 2.946360 5.698304 1.104974 4.549033 2.166542 8.334339 4.678602 7.050368 3.657906 9.068687 8.138694 3.646300 2.950017 5.650051 5.968488 1.796866 0.000000 2.476450 3.754338 3.157637 2.716125 5.396338 3.824680 6.088164 4.208890 6.814938 2.195072 4.524144 1.101565 3.039371 4.483162 6.634487 4.104841 5.931287 4.831168 4.710288 7.605716 7.143452 3.110263 2.501538 4.909282 4.902073 0.000000 2.449680 2.877402 3.768150 2.774889 5.526113 3.176101 6.591109 4.068214 6.942195 2.219131 4.539675 1.101375 3.300479 3.868927 7.294842 3.010241 6.615451 4.932935 4.466304 7.626972 7.214187 2.560266 3.114277 5.102687 4.491753 1.826166 0.000000 2.477127 3.166743 3.752557 5.387393 2.711872 6.070837 3.818506 6.804257 4.205186 4.517610 2.194460 3.031744 1.101625 6.615467 4.474887 5.909435 4.099454 7.597271 7.132922 4.827311 4.708160 4.896919 4.904446 3.110339 2.503374 2.978944 2.921535 0.000000 2.449675 3.767181 2.872262 5.547722 2.779903 6.604296 3.180298 6.963166 4.071729 4.556283 2.219793 3.310238 1.101337 7.308992 3.875237 6.620088 3.011602 7.653288 7.232178 4.937809 4.467525 5.109554 4.517412 2.558748 3.114347 2.938982 3.777131 1.826062 0.000000 6.957137 7.063332 7.808945 3.497410 10.240071 2.171547 11.290245 3.164447 11.681868 4.692667 9.305040 5.197364 8.041586 1.105839 11.814159 2.600697 11.301152 3.295201 3.921880 12.295403 11.967602 4.804134 5.549819 9.823974 9.152872 5.546142 4.769833 7.556549 8.337337 0.000000 5.853565 6.098818 6.894460 3.051014 8.723115 2.173703 9.772531 3.535337 10.198544 4.061952 7.929480 4.053535 6.623898 1.105745 10.198861 2.585934 9.873338 3.889563 4.410695 10.758056 10.585246 4.394681 5.007704 8.559803 7.833784 4.265481 3.471759 6.018637 6.914199 1.790863 0.000000 6.479270 6.999942 7.155878 2.715122 9.668660 2.163394 10.539076 2.799796 11.146103 4.137536 8.816767 4.563979 7.406029 1.103591 10.930491 3.123245 10.488232 2.651410 3.855508 11.805786 11.501769 4.653662 4.806348 9.300892 8.877707 4.580039 4.393542 6.979632 7.477724 1.792965 1.786298 0.000000 6.481296 7.149527 7.013674 9.679394 2.715046 10.529429 2.163372 11.155644 2.799750 8.826309 4.137506 7.406262 4.564067 10.916330 1.103590 10.464272 3.123206 11.824662 11.509894 2.651463 3.855481 9.296269 8.907174 4.654339 4.806036 6.994175 7.456652 4.572195 4.401404 11.898574 10.225328 11.096876 0.000000 6.962653 7.803349 7.082355 10.269082 3.497404 11.299799 2.171598 11.712938 3.164786 9.329151 4.692916 8.050885 5.196947 11.820161 1.105836 11.294771 2.600541 12.338206 11.997006 3.295755 3.922289 9.833652 9.198019 4.805388 5.550238 7.577948 8.325607 5.537982 4.774945 12.850583 11.250483 11.919960 1.792966 0.000000 5.858351 6.891871 6.111733 8.752520 3.050613 9.785622 2.173644 10.229912 3.535254 7.953270 4.061745 6.633630 4.052845 10.209609 1.105746 9.872400 2.585994 10.799822 10.614579 3.889607 4.410690 8.570659 7.875495 4.395961 5.007169 6.040122 6.904288 4.255878 3.478269 11.256559 9.635872 10.249579 1.786284 1.790867 0.000000 C10H20N2O2S 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 0 0 212.18419999999992 AuxInfo=1/0/N:14,15,10,11,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13.1,14.1/rA:35SO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4s6;s5s7;s4;s5;s1s10;s1s11;s6;s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2133005 0.1634237 0.1576092 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= 9045 NPrTT= 44330 LenC2= 7609 LenP2D= 23630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.35D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1049.27895700498 -1049.43018280942 -0.151225804437 -1049.50805546750 -0.077872658078 -1048.64767412857 0.860381338923 -1049.85166179852 -1.203987669947 -1049.87574007230 -0.024078273778 -1049.87864945627 -0.002909383966 -1049.87870247465 -0.000053018383 -1049.87889671228 -0.000194237635 -1049.87890046627 -0.000003753985 -1049.87912625592 -0.000225789651 -1049.87912617831 0.000000077609 -1049.87912643959 -0.000000261278 -1049.87912646240 -0.000000022815 -1049.87912647949 -0.000000017088 -1049.87912648187 -0.000000002377 -1049.87912648220 -0.000000000333 -1049.87912648222 -0.000000000018 -1049.87912648 18 1.045674288414e+03 -4.696569114994e+03 1.484788415110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025040. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.51D-15 1.00D-09 XBig12= 2.24D+02 6.68D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.51D-15 1.00D-09 XBig12= 1.85D+02 4.51D+00. 105 vectors produced by pass 2 Test12= 8.51D-15 1.00D-09 XBig12= 4.37D-01 1.57D-01. 105 vectors produced by pass 3 Test12= 8.51D-15 1.00D-09 XBig12= 1.07D-04 2.44D-03. 53 vectors produced by pass 4 Test12= 8.51D-15 1.00D-09 XBig12= 4.91D-09 7.66D-06. 6 vectors produced by pass 5 Test12= 8.51D-15 1.00D-09 XBig12= 2.79D-13 9.62D-08. 2 vectors produced by pass 6 Test12= 8.51D-15 1.00D-09 XBig12= 1.64D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.007 -0.114 132.946 -1.480 0.128 134.023 278.966 -0.145 243.893 2.192 0.997 300.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.800S 2017-04-26T12:05:12.000+02:00 -88.27737 -18.74981 -18.74978 -14.01123 -14.01120 -9.95249 -9.95249 -9.94238 -9.94238 -9.94057 -9.94053 -9.92953 -9.92950 -9.89390 -9.89388 -7.87002 -5.88982 -5.88798 -5.88706 -0.95223 -0.88889 -0.88870 -0.86022 -0.74796 -0.73670 -0.68184 -0.66638 -0.64414 -0.61147 -0.56131 -0.55008 -0.54843 -0.52393 -0.52262 -0.47225 -0.45998 -0.45297 -0.44226 -0.42826 -0.42680 -0.40425 -0.39658 -0.39052 -0.37678 -0.37317 -0.36946 -0.36795 -0.35926 -0.35452 -0.34541 -0.34044 -0.32525 -0.32517 -0.28935 -0.28475 -0.27817 -0.27802 -0.23533 -0.22787 -0.22322 -0.22267 -0.19869 -0.19799 -0.06805 -0.02251 -0.01463 0.01556 0.05251 0.05725 0.05949 0.07403 0.07854 0.08713 0.09333 0.09563 0.10014 0.10058 0.10970 0.11254 0.12279 0.12723 0.13745 0.14180 0.14912 0.15034 0.15696 0.15958 0.16086 0.17493 0.17515 0.18505 0.18553 0.19752 0.20525 0.20583 0.20804 0.21651 0.23909 0.24334 0.25216 0.25567 0.25811 0.26039 0.26517 0.28457 0.28710 0.29156 0.30256 0.30463 0.31172 0.31868 0.34050 0.34232 0.35680 0.35933 0.37085 0.37531 0.39219 0.39716 0.41606 0.41853 0.41898 0.43817 0.44481 0.46589 0.47007 0.47352 0.49987 0.53936 0.54341 0.57940 0.58580 0.63637 0.63839 0.68083 0.69576 0.73004 0.73164 0.74130 0.76081 0.77311 0.78497 0.82040 0.83396 0.84412 0.85883 0.87591 0.89003 0.90385 0.90499 0.91569 0.93058 0.93208 0.94490 0.98010 0.99303 1.01618 1.05375 1.06026 1.06653 1.06802 1.07700 1.08412 1.08680 1.11837 1.15773 1.16660 1.17446 1.18155 1.20144 1.21420 1.23760 1.26994 1.34230 1.37120 1.37217 1.47903 1.48336 1.51542 5.11174 5.14604 5.22188 7.33211 22.42877 22.43627 22.49284 22.51100 22.58509 22.58543 22.60850 22.60937 22.63960 22.64092 31.49782 31.50165 41.42114 41.44386 191.56649 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 34 35 S O O N N 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 0.931364 -0.576224 -0.575971 -0.124380 -0.124257 -0.034973 -0.034674 -0.462646 -0.462786 -0.351914 -0.352409 -0.583847 -0.583440 -0.714176 -0.714219 0.231654 0.231470 0.238990 0.223433 0.239017 0.223414 0.209673 0.271681 0.209288 0.272047 0.271752 0.274620 0.271409 0.275132 0.213460 0.216508 0.230513 0.230494 0.213455 0.216542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C C C C C C C 0.931364 -0.576224 -0.575971 -0.124380 -0.124257 0.196681 0.196796 -0.000223 -0.000355 0.129441 0.128925 -0.037475 -0.036898 -0.053696 -0.053728 0.00000 -7.52921852e-03 1.31205796e+00 -9.85679577e-03 2.11006676e+02 -1.14362906e-01 1.32946177e+02 -1.48018399e+00 1.27847702e-01 1.34023197e+02 -6.4912 -2.1290 -0.0023 0.0009 0.0012 7.4855 12.9824 24.9205 30.2363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8483 24.9061 30.1276 43.8715 46.4456 81.6109 97.0778 104.6100 142.5026 168.8098 175.3670 189.8520 192.5175 221.0120 256.9422 283.4719 287.0170 304.2584 311.7689 354.4734 403.3957 422.8938 425.3445 443.3015 472.0293 596.4423 609.2176 702.9275 705.2896 764.5527 766.8372 793.4087 798.4791 806.7428 862.5958 864.9447 892.6367 921.5459 922.0169 977.8078 990.9465 994.6922 1025.6349 1050.1155 1053.7935 1067.6176 1071.5363 1072.0238 1078.5765 1100.6492 1101.9864 1131.0050 1133.2607 1157.0597 1157.2927 1183.9694 1185.5180 1209.6882 1234.4194 1240.3775 1241.1995 1285.8285 1289.1278 1362.4115 1365.7742 1378.5165 1378.9819 1400.1347 1400.5789 1409.1245 1415.7151 1463.5176 1463.7363 1469.2898 1469.4779 1473.5659 1474.0769 1481.1122 1481.5325 2917.3352 2918.0547 2981.8281 2981.9799 3045.4024 3047.5969 3050.5787 3051.6135 3054.4639 3055.2346 3063.3655 3063.6672 3071.3115 3071.5563 3095.9524 3095.9713 3140.8344 3142.4095 3172.4232 3172.6639 3.7641 4.7873 2.8930 3.8369 4.9862 3.1208 3.0439 2.7626 3.2996 4.7303 3.0260 1.1217 1.1552 3.8190 3.3569 3.1475 3.7719 3.0152 2.8713 4.6339 3.4799 2.4033 2.6360 2.7344 5.0114 6.0472 5.6650 3.7367 3.7488 4.0987 3.5991 1.3014 1.6497 2.7769 1.5818 1.5475 3.3824 1.7402 1.6831 1.2324 1.3404 1.3312 1.8463 1.7224 2.0503 2.0999 1.4693 1.4984 2.9353 1.5001 1.5327 1.5238 1.5304 1.8619 1.8696 1.6706 1.5946 1.2484 1.2450 1.6875 1.7238 1.1714 1.1602 1.2958 1.3022 1.4664 1.4537 1.5147 1.5154 1.1094 1.1151 1.0599 1.0652 1.1397 1.1384 1.0525 1.0551 1.0947 1.0939 1.0683 1.0684 1.0361 1.0361 1.0561 1.0580 1.0833 1.0830 1.0896 1.0891 1.0604 1.0611 1.0990 1.0989 1.0993 1.0993 1.1108 1.1107 1.1158 1.1159 0.0001 0.0017 0.0015 0.0044 0.0063 0.0122 0.0169 0.0178 0.0395 0.0794 0.0548 0.0238 0.0252 0.1099 0.1306 0.1490 0.1831 0.1645 0.1644 0.3431 0.3336 0.2532 0.2810 0.3166 0.6579 1.2675 1.2388 1.0878 1.0987 1.4116 1.2469 0.4827 0.6197 1.0648 0.6934 0.6821 1.5879 0.8707 0.8430 0.6942 0.7755 0.7760 1.1443 1.1191 1.3415 1.4102 0.9940 1.0146 2.0119 1.0707 1.0966 1.1484 1.1580 1.4686 1.4753 1.3797 1.3204 1.0763 1.1178 1.5296 1.5647 1.1410 1.1360 1.4172 1.4312 1.6418 1.6287 1.7495 1.7514 1.2979 1.3168 1.3376 1.3447 1.4496 1.4483 1.3465 1.3507 1.4149 1.4146 5.3568 5.3600 5.4280 5.4285 5.7707 5.7899 5.9399 5.9420 5.9893 5.9900 5.8632 5.8677 6.1077 6.1086 6.2082 6.2083 6.4563 6.4622 6.6165 6.6177 0.7313 0.5716 0.3414 0.0056 6.5961 1.0424 0.1591 18.0303 0.0020 14.6294 0.0744 0.0250 0.0094 0.0215 6.3499 7.3398 3.8133 2.9715 6.8926 13.2048 33.7475 0.2792 4.1554 0.7531 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