Gaussian 09 GINC-KIMIK2025 CBGUSER 000220328 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18008.inp" -scrdir="/scratch/" chk=000220328.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220328 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 4 10 10 10 11 28 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 29 15 30 16 31 16 32 33 1.8491 1.8094 1.2052 1.3908 1.4362 1.0264 1.5258 1.5258 1.1209 1.538 1.1084 1.1079 1.538 1.1079 1.1084 1.5351 1.106 1.1074 1.5351 1.1074 1.106 1.1061 1.1071 1.4105 1.4046 1.3951 1.0869 1.3961 1.0944 1.399 1.0899 1.3983 1.0904 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 10 11 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 101.8355 125.1462 119.1174 115.7365 107.0695 107.0654 108.2781 112.8589 110.6678 110.6679 109.716 111.1161 110.7065 109.4207 109.8462 105.9676 109.7165 110.7044 111.1161 109.8456 109.4203 105.9701 111.3309 109.641 109.7957 110.0423 109.8722 106.0199 111.3309 109.7957 109.6408 109.8724 110.0421 106.02 111.3245 109.8981 109.7581 109.8981 109.7581 106.0677 121.8472 110.25 127.9028 117.1369 122.2863 120.5768 119.2052 120.9694 119.8254 119.1623 120.6877 120.15 120.5856 119.5299 119.8846 120.7344 119.3402 119.9254 119.7357 120.1072 120.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 4 4 11 11 28 28 10 10 28 28 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 13 13 3 3 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 2 3 1 2 1 2 12 13 12 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 119.3754 -119.3366 0.0183 0.0149 -179.9831 -179.9767 0.0256 0.0032 -179.9946 179.9129 -0.0934 -0.0676 179.9262 174.5526 53.4193 -64.0478 56.9977 -64.1355 178.3974 -67.6414 171.2253 53.7582 -174.5542 64.0479 -53.421 -56.997 -178.3948 64.1362 67.6421 -53.7557 -171.2247 -55.3163 -177.3227 66.581 66.8331 -55.1734 -171.2696 -177.2314 60.7621 -55.3341 55.3142 -66.5834 177.3202 177.2266 55.329 -60.7673 -66.8353 171.2671 55.1707 55.4585 177.4545 -66.2647 177.2323 -60.7718 55.509 -66.3944 55.6016 171.8824 -55.4575 -177.4534 66.2657 66.3957 -55.6003 -171.8811 -177.2308 60.7732 -55.5076 179.99 -0.0118 -0.0038 179.9943 -179.9902 0.0141 0.0034 -179.9924 0.0014 -179.9995 -179.9968 0.0024 -0.0004 179.9991 179.9953 -0.0052 0.0015 -179.9989 -179.9976 0.0019 -0.002 179.9985 179.9985 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 9045 NPrTT= 44937 LenC2= 7757 LenP2D= 24711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00522 0.00555 0.00654 0.00969 0.01313 0.01527 0.01815 0.01890 0.01910 0.02007 0.02050 0.02084 0.02106 0.02111 0.02118 0.02128 0.02129 0.02321 0.03715 0.03970 0.04009 0.04415 0.04630 0.04794 0.04805 0.05463 0.05533 0.05900 0.06043 0.06265 0.07480 0.07718 0.07948 0.08038 0.08109 0.08110 0.08215 0.08998 0.11985 0.12012 0.13257 0.15235 0.15920 0.15999 0.16000 0.16004 0.16015 0.16043 0.16658 0.19765 0.21503 0.21986 0.22003 0.23039 0.23523 0.24293 0.24622 0.25067 0.27368 0.27712 0.28115 0.28618 0.29509 0.29674 0.31181 0.31921 0.32725 0.32774 0.32812 0.32833 0.32848 0.32882 0.32906 0.33008 0.33029 0.33037 0.34196 0.34764 0.34828 0.35137 0.35160 0.35645 0.40782 0.41444 0.43067 0.43696 0.44889 0.45516 0.45918 0.47356 0.50637 0.87880 RFO step: Lambda=-3.03025951D-07. 1 2 3 0.00278344 0.00000384 0.00000000 0.00000212 0.00000028 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.61551 3.55754 2.37407 2.61857 2.69661 1.93508 2.91407 2.91382 2.09322 2.93175 2.09529 2.08863 2.93207 2.08869 2.09577 2.92365 2.09185 2.09662 2.92377 2.09674 2.09193 2.09216 2.09761 2.68584 2.68352 2.66302 2.07456 2.66792 2.06252 2.67321 2.07032 2.67139 2.07075 2.06926 1.72373 2.23684 2.02481 2.02153 1.92755 1.91413 1.80001 1.95998 1.92305 1.93275 1.92415 1.91171 1.91814 1.90993 1.92809 1.87103 1.92329 1.91954 1.91374 1.92928 1.90644 1.87076 1.94528 1.91050 1.90605 1.92902 1.90703 1.86406 1.94627 1.90586 1.91037 1.90656 1.92886 1.86396 1.93678 1.92350 1.90693 1.92306 1.90695 1.86511 2.15546 1.92269 2.20503 2.04268 2.14917 2.09133 2.09812 2.09328 2.09178 2.08028 2.08944 2.11347 2.09965 2.08500 2.09854 2.11641 2.07490 2.09188 2.08058 2.10012 2.10248 1.89053 -2.22353 -0.16395 0.02167 -3.12167 -3.13799 0.00179 0.00146 3.14125 3.13246 -0.01045 -0.00700 3.13327 3.12381 1.02122 -1.03001 0.98124 -1.12135 3.11060 -1.18213 2.99846 0.94723 -3.13058 1.02139 -1.03156 -0.98046 -3.11167 1.11857 1.17751 -0.95370 -3.00665 -0.96784 -3.10723 1.14086 1.13582 -1.00357 -3.03867 -3.09131 1.05249 -0.98261 0.96737 -1.14125 3.10713 3.09282 0.98420 -1.05060 -1.13605 3.03851 1.00371 0.96990 3.10497 -1.13388 3.09861 -1.04950 0.99484 -1.13823 0.99684 3.04118 -0.97015 -3.10548 1.13361 1.13807 -0.99726 -3.04136 -3.09927 1.04859 -0.99551 3.14054 -0.00128 0.00022 3.14159 -3.14022 0.00123 0.00002 3.14147 -0.00029 3.14111 3.14153 -0.00026 -0.00019 3.14123 3.14154 -0.00022 0.00012 -3.14132 -3.14128 0.00047 0.00013 3.14156 -3.14130 0.00013 0.00009 0.00013 0.00013 -0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 0.00000 -0.00006 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 0.00018 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00006 -0.00013 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00048 0.00019 -0.00032 -0.00012 0.00006 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-0.00163 -0.00117 -0.00109 -0.00063 0.00035 0.00047 0.00039 0.00019 0.00030 0.00022 0.00013 0.00025 0.00017 -0.00097 -0.00074 -0.00103 -0.00054 -0.00031 -0.00061 -0.00071 -0.00048 -0.00078 0.00000 -0.00003 -0.00018 -0.00027 -0.00030 -0.00045 0.00000 -0.00003 -0.00018 0.00077 0.00084 0.00065 0.00048 0.00055 0.00036 0.00076 0.00083 0.00064 0.00014 0.00004 0.00029 0.00020 0.00010 0.00035 0.00031 0.00021 0.00047 -0.00058 -0.00053 -0.00071 -0.00061 -0.00056 -0.00074 -0.00036 -0.00031 -0.00049 0.00033 0.00013 -0.00012 -0.00032 -0.00031 -0.00023 0.00016 0.00024 0.00000 -0.00008 0.00020 0.00011 -0.00009 0.00001 -0.00017 -0.00007 0.00007 -0.00004 0.00016 0.00005 -0.00003 0.00008 -0.00013 -0.00002 3.61600 3.55807 2.37425 2.61840 2.69645 1.93511 2.91399 2.91376 2.09324 2.93179 2.09529 2.08860 2.93190 2.08867 2.09583 2.92362 2.09184 2.09661 2.92364 2.09674 2.09190 2.09214 2.09761 2.68579 2.68349 2.66292 2.07456 2.66782 2.06254 2.67315 2.07029 2.67131 2.07075 2.06923 1.72404 2.23690 2.02460 2.02169 1.92798 1.91408 1.79971 1.95984 1.92287 1.93297 1.92410 1.91150 1.91813 1.90997 1.92815 1.87120 1.92304 1.91945 1.91388 1.92928 1.90645 1.87099 1.94523 1.91056 1.90598 1.92903 1.90695 1.86418 1.94616 1.90590 1.91024 1.90654 1.92889 1.86416 1.93658 1.92358 1.90694 1.92305 1.90692 1.86527 2.15556 1.92289 2.20474 2.04275 2.14912 2.09132 2.09815 2.09326 2.09177 2.08025 2.08940 2.11353 2.09961 2.08498 2.09859 2.11643 2.07486 2.09189 2.08059 2.10013 2.10246 1.88660 -2.22737 -0.16771 0.02166 -3.12266 -3.13704 0.00173 0.00188 3.14065 3.13083 -0.01162 -0.00810 3.13264 3.12416 1.02168 -1.02963 0.98143 -1.12105 3.11083 -1.18201 2.99870 0.94739 -3.13155 1.02065 -1.03259 -0.98099 -3.11198 1.11796 1.17681 -0.95418 -3.00742 -0.96784 -3.10726 1.14068 1.13556 -1.00386 -3.03911 -3.09131 1.05246 -0.98279 0.96814 -1.14041 3.10778 3.09330 0.98475 -1.05024 -1.13529 3.03934 1.00435 0.97003 3.10501 -1.13358 3.09881 -1.04940 0.99519 -1.13792 0.99705 3.04165 -0.97072 -3.10601 1.13291 1.13746 -0.99783 -3.04210 -3.09963 1.04828 -0.99600 3.14087 -0.00115 0.00010 3.14127 -3.14053 0.00100 0.00018 -3.14147 -0.00029 3.14102 -3.14146 -0.00015 -0.00028 3.14125 3.14137 -0.00028 0.00019 -3.14136 -3.14112 0.00052 0.00010 -3.14154 -3.14143 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000029 0.009860 0.002784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.706716e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 4 10 10 10 11 28 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 12 13 14 29 15 30 16 31 16 32 33 1.9132 1.8826 1.2563 1.3857 1.427 1.024 1.5421 1.5419 1.1077 1.5514 1.1088 1.1053 1.5516 1.1053 1.109 1.5471 1.107 1.1095 1.5472 1.1095 1.107 1.1071 1.11 1.4213 1.4201 1.4092 1.0978 1.4118 1.0914 1.4146 1.0956 1.4136 1.0958 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 10 10 11 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 28 28 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 98.7624 128.1615 116.013 115.8253 110.4405 109.6713 103.1331 112.2985 110.1827 110.7383 110.2456 109.5331 109.9014 109.4312 110.4713 107.2019 110.1966 109.9817 109.6493 110.5393 109.231 107.1869 111.4561 109.4635 109.2089 110.5247 109.2646 106.8025 111.5131 109.1977 109.456 109.238 110.5154 106.7972 110.9691 110.2085 109.2592 110.1833 109.2602 106.8627 123.4989 110.1619 126.339 117.0371 123.1383 119.8246 120.2137 119.936 119.8504 119.1911 119.7162 121.0927 120.3008 119.4618 120.2374 121.2612 118.8828 119.856 119.2086 120.328 120.4634 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 4 4 11 11 28 28 10 10 28 28 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 13 13 3 3 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 2 3 1 2 1 2 12 13 12 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 108.3193 -127.3991 -9.3938 1.2415 -178.8584 -179.7938 0.1027 0.0837 179.9803 179.4765 -0.599 -0.4012 179.5233 178.9812 58.5114 -59.0154 56.221 -64.2488 178.2244 -67.7313 171.7989 54.2721 -179.369 58.5214 -59.1038 -56.176 -178.2856 64.0892 67.4666 -54.6429 -172.2681 -55.4531 -178.0311 65.3663 65.0779 -57.5001 -174.1027 -177.119 60.303 -56.2996 55.4262 -65.389 178.0254 177.2056 56.3904 -60.1952 -65.0908 174.094 57.5084 55.5709 177.9016 -64.9663 177.5375 -60.1318 57.0002 -65.2158 57.1148 174.2469 -55.5853 -177.9306 64.9513 65.2063 -57.139 -174.257 -177.5749 60.0798 -57.0382 179.9399 -0.0731 0.0127 179.9998 -179.9215 0.0705 0.001 -180.007 -0.0166 179.9722 -180.0037 -0.0149 -0.0111 179.9794 179.9971 -0.0124 0.0066 -179.9842 -179.9821 0.0271 0.0073 -180.0019 -179.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651010 0.000000 2.636347 2.333672 0.000000 1.849060 2.931931 4.102395 0.000000 2.720894 3.982223 5.020262 1.525774 0.000000 2.720836 3.981481 5.020063 1.525792 2.542582 0.000000 4.124390 4.974324 6.385185 2.505348 1.538006 2.968348 0.000000 4.124358 4.973749 6.385039 2.505371 2.968357 1.538006 2.535083 0.000000 4.595251 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4.923776 4.910114 2.637237 6.648948 7.437995 7.581232 8.868804 8.988765 9.604529 4.020500 2.186899 1.097810 3.453202 2.175108 3.913311 3.442326 6.581228 7.613245 7.050722 7.305700 7.762821 9.523741 8.929538 9.053623 9.714765 10.618141 9.821216 2.299762 0.000000 4.655146 2.230256 2.752272 5.213725 6.027311 6.342839 6.931151 7.206073 7.825824 2.776340 2.178163 3.445946 1.091438 3.928153 2.185391 3.454199 4.445717 6.801869 5.537433 6.107635 7.097446 7.677020 6.462654 6.768492 8.098803 8.559078 8.499888 3.758633 4.352799 0.000000 7.193663 6.444041 4.597290 8.745454 9.532601 9.740737 10.870536 11.052811 11.703162 5.908826 3.443058 2.169060 3.932273 1.095565 3.436470 2.182261 8.462830 9.845656 9.021962 9.392467 10.059417 11.518649 10.757548 10.949282 11.812163 12.653002 12.041557 4.629571 2.494475 5.023675 0.000000 7.015757 4.735069 4.662591 7.716602 8.483976 8.817650 9.364389 9.666543 10.301605 5.145518 3.431151 3.911287 2.165286 3.434286 1.095796 2.177491 6.939336 9.238257 7.901357 8.500012 9.561332 10.052985 8.825516 9.158439 10.531198 10.990845 10.998085 5.500071 5.009097 2.504861 4.345679 0.000000 8.033794 6.393693 5.358447 9.191681 9.977968 10.266589 11.093917 11.353221 12.014099 6.347402 3.933169 3.442104 3.452987 2.182766 2.183343 1.095003 8.621713 10.537016 9.385176 9.900419 10.825533 11.758775 10.730856 11.009654 12.175227 12.828816 12.558946 5.841617 4.347045 4.358602 2.519234 2.514314 0.000000 1.5752357 0.1650181 0.1588468 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= 192 192 192 192 192 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 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= 44937 LenC2= 7714 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1032.31446410370 -1032.10784102460 0.206623079094 -1032.55994552323 -0.452104498629 -1032.63639525145 -0.076449728220 -1032.70360249461 -0.067207243164 -1032.71110279057 -0.007500295952 -1032.71172295155 -0.000620160984 -1032.71182428515 -0.000101333603 -1032.71183122108 -0.000006935926 -1032.71172848435 0.000102736733 -1032.71172812802 0.000000356324 -1032.71172881843 -0.000000690411 -1032.71172888319 -0.000000064752 -1032.71172894019 -0.000000057002 -1032.71172894157 -0.000000001377 -1032.71172894166 -0.000000000099 -1032.71172894172 -0.000000000053 -1032.71172894 17 1.029032945179e+03 -4.718403716303e+03 1.508900218125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40344689e-01 -3.38309392e-01 4.07226054e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001785139 -0.019374615 0.022197181 -0.001155095 0.052868414 -0.060797892 0.012484775 0.003393270 -0.005518013 0.001989859 0.003955960 -0.004740623 -0.006380902 -0.005660663 -0.009620378 -0.004448200 0.010953153 0.004827619 -0.005404647 -0.004190783 -0.005064544 -0.004118570 0.006243184 0.003999283 -0.007182731 0.002332438 -0.002075811 0.011449439 -0.044726042 0.050082104 -0.016780069 -0.006819048 0.009990088 -0.002260278 -0.000046231 0.000314210 -0.009367603 0.008502208 -0.008652459 0.008384218 -0.005433149 0.005240899 0.002822027 0.004846058 -0.005934369 0.010540855 0.002378710 -0.004055441 -0.000062312 -0.006325739 0.007359320 0.000511619 0.001845056 0.002045133 0.001260388 0.001514223 0.001313288 0.000858283 -0.001599805 -0.001416042 0.000047786 -0.002266043 -0.001561289 -0.000508412 -0.000920332 -0.000466052 0.001104407 0.001604337 -0.000061617 0.000872173 -0.000326027 -0.001758492 -0.000345633 0.000660592 0.000877036 -0.000963927 0.000522265 -0.000493851 0.000703126 -0.001419363 0.001557066 -0.003476295 0.002732004 -0.002640674 -0.002352983 -0.004180637 0.005107463 0.001478706 -0.002144018 0.002254108 0.002978425 -0.001920715 0.001860858 0.000339716 0.002251140 -0.002639852 0.005196716 0.000750200 -0.001528258 0.060797892 0.011915435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.72393007016 -1032.72401620546 -0.000086135303 -1032.72401292969 0.000003275772 -1032.72401687640 -0.000003946703 -1032.72388260665 0.000134269750 -1032.72388293978 -0.000000333134 -1032.72388289067 0.000000049114 -1032.72388298308 -0.000000092415 -1032.72388298924 -0.000000006163 -1032.72388298974 -0.000000000493 -1032.72388298977 -0.000000000034 -1032.72388298977 0.000000000001 -1032.72388299 12 1.028317916197e+03 -4.685819126960e+03 1.493024590995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -88.085345 -18.761367 -14.055632 -10.029432 -9.962297 -9.930297 -9.915315 -9.913300 -9.909677 -9.906647 -9.904664 -9.895448 -9.893779 -9.892641 -9.891721 -9.890406 -7.686875 -5.709688 -5.704941 -5.696977 -0.972795 -0.878289 -0.776821 -0.761162 -0.708132 -0.684436 -0.680725 -0.669225 -0.637746 -0.585182 -0.563899 -0.547378 -0.532397 -0.519669 -0.494226 -0.492137 -0.445987 -0.428105 -0.422287 -0.401485 -0.395731 -0.392655 -0.389634 -0.388403 -0.384732 -0.374813 -0.350021 -0.341371 -0.334435 -0.331640 -0.328909 -0.321909 -0.308626 -0.299947 -0.292141 -0.278971 -0.273035 -0.264779 -0.260835 -0.230932 -0.226194 -0.215886 -0.196452 -0.053448 -0.042166 -0.013585 -0.004305 0.017680 0.061537 0.094403 0.100188 0.102786 0.105067 0.110066 0.118546 0.125630 0.126826 0.129906 0.136556 0.149051 0.155764 0.166447 0.173509 0.184972 0.186793 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22.670059 22.672158 22.675827 22.765406 31.483921 41.527386 191.727780 121.095943 29.117184 22.044721 15.958462 15.957370 15.958496 15.954922 15.956224 15.955900 15.956215 15.954668 15.957851 15.957822 15.958384 15.958384 15.958511 18.392034 17.452421 17.460136 17.471352 2.522903 2.094207 1.554355 1.377568 1.759007 1.619380 1.611642 1.403028 1.845651 1.664818 1.482067 1.375529 1.527612 1.638263 1.183186 1.259478 1.278236 1.599530 1.133880 1.443534 1.295827 1.289405 1.343760 1.028704 1.404581 1.487535 1.585266 1.246242 1.168948 1.209801 1.419977 1.427371 1.371187 1.116997 1.334760 1.522851 1.144596 1.340627 1.567597 1.135433 2.386057 1.816309 1.664251 1.806767 1.376074 1.889841 1.987177 2.625934 1.448288 1.284375 1.566340 1.124422 1.168549 1.044139 1.096013 1.193896 1.261759 1.159018 1.207525 0.948180 1.335829 1.480144 1.393783 1.735487 1.573509 1.569856 1.304394 1.351832 1.355992 1.226834 1.180915 1.163837 1.051087 1.001199 1.397014 1.859569 1.376786 1.384481 1.515815 1.381231 1.463324 1.220440 1.485003 1.514540 1.515186 1.493399 1.411301 1.341397 1.708558 1.783701 1.456047 1.406474 1.437579 1.378934 1.554900 2.002700 1.538019 1.855387 1.630668 1.964857 1.930403 2.325998 2.271742 2.593088 2.386004 2.203771 1.735836 2.412926 2.242627 2.405030 3.021111 2.531006 2.149914 2.462592 2.190621 2.179541 2.613595 2.991305 1.934616 2.218110 1.771762 2.150189 2.391635 2.912467 1.827922 2.350555 2.662265 2.297674 3.023179 2.757126 2.735057 2.860466 2.865101 2.979799 2.904976 2.968838 3.110814 2.942748 2.956659 3.052127 2.990156 3.048353 2.878176 2.897384 2.685904 2.768426 2.659859 2.653664 2.664671 2.670764 2.736945 2.679726 2.653839 2.691536 2.696045 2.762167 3.011992 2.999416 3.004525 3.361651 3.024695 5.019679 13.877888 13.848366 13.887779 29.766759 57.409349 57.397018 57.420340 57.408282 57.406164 57.412686 57.412875 57.391865 57.363129 57.392902 57.386856 57.387166 57.381122 80.072098 105.845852 495.277029 1.028317916197D+03 PT1834.100S Wed Dec 6 02:03:08 2017 Mulliken 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74106 1.22732 0.97821 1.00744 1.07417 0.86391 1.78984 1.80479 1.80054 0.21215 0.21045 0.21104 0.58951 0.77340 0.71963 0.36359 0.82379 0.71501 1.13253 0.85917 0.97532 0.85749 1.26841 1.05559 1.05315 0.41471 0.32495 0.28031 1.15913 0.83114 0.82300 0.73971 0.96243 1.10414 1.05705 0.08463 0.35987 0.29475 1.17446 0.81403 0.71760 0.75484 0.81252 0.87795 0.87719 0.07931 0.16687 0.15318 1.17431 0.81422 0.72483 0.61230 0.87556 0.88041 0.89797 0.07751 0.14392 0.14739 1.17431 0.81423 0.72371 0.62064 0.87660 0.89683 0.88166 0.07691 0.14873 0.14399 1.17431 0.81426 0.72340 0.62732 0.86932 0.89875 0.88397 0.10398 0.15557 0.14644 1.17431 0.81425 0.72349 0.62648 0.86922 0.88373 0.89854 0.10498 0.14574 0.15606 1.17430 0.81429 0.72312 0.62522 0.88544 0.88278 0.88462 0.14239 0.12377 0.12784 1.17457 0.81422 0.78571 0.40213 0.86008 0.79165 0.82284 0.12080 0.15180 0.12314 1.17441 0.81412 0.76765 0.30514 0.81780 0.86153 0.88582 -0.09569 0.05162 -0.05460 1.17434 0.81413 0.74774 0.54646 0.91051 0.83958 0.87690 0.09434 0.22432 0.20862 1.17435 0.81411 0.75200 0.54639 0.94931 0.82325 0.85304 0.09164 0.19602 0.14128 1.17442 0.81417 0.75721 0.51382 0.92180 0.81844 0.86207 0.06558 0.17292 0.09613 1.17443 0.81412 0.75647 0.53249 0.91074 0.81799 0.87195 -0.04283 0.19904 0.17850 1.17440 0.81419 0.75401 0.52713 0.93277 0.81723 0.85785 0.13328 0.15088 0.09254 0.50424 0.19303 0.51185 0.28591 0.51340 0.26543 0.51327 0.26837 0.51208 0.28705 0.51448 0.28270 0.51268 0.28683 0.51275 0.28755 0.51454 0.28246 0.51487 0.28143 0.51292 0.29817 0.49259 0.18470 0.51534 0.26258 0.50734 0.19439 0.51584 0.25645 0.51556 0.25711 0.51553 0.25457 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.094159 -0.221622 -0.415838 -0.427955 -0.348428 -0.357607 -0.397312 -0.396798 -0.383768 -0.046952 0.472198 -0.436939 -0.341385 -0.196562 -0.212890 -0.254277 0.302730 0.202238 0.221162 0.218358 0.200872 0.202822 0.200487 0.199700 0.202998 0.203698 0.188906 0.322707 0.222088 0.298272 0.227715 0.227328 0.229897 0.00000 -3.24068894e-02 -3.36570524e-01 4.01506773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0824 -0.8555 1.0205 1.3342 -85.1833 -103.9172 -101.8154 -3.7964 1.2607 -4.0607 11.7887 -6.9452 -4.8434 -3.7964 1.2607 -4.0607 83.0423 -4.7118 -71.0951 13.2284 -7.9013 -23.9810 26.8809 -2.0251 -19.5144 -23.2705 -7529.0666 -525.8330 -709.3975 195.2467 210.5107 254.2538 37.9319 272.8095 23.0078 -1449.5451 -1426.3382 -186.9322 -73.0413 103.7645 88.5543 0 -1032.723883 7.355E-9 4.02E-5 8.7645808,-5.1636102,-3.6009706,-2.8225065,0.9372715,-3.0190126 C01 [X(C13H17N1O1S1)] -0.0324069 -0.3365705 0.4015068 @ -0.000006215 0.000008145 0.000054375 0.000062670 0.000108741 -0.000097646 0.000085924 0.000090504 -0.000120957 -0.000084799 -0.000009623 0.000042969 -0.000025429 0.000022055 -0.000044779 -0.000087399 0.000003958 0.000014811 -0.000006065 0.000012287 -0.000013344 0.000037781 -0.000017230 -0.000016203 -0.000017567 0.000005133 0.000001684 0.000082493 -0.000188080 0.000108412 -0.000043046 -0.000024777 0.000022323 0.000040504 0.000031470 -0.000042395 0.000050273 -0.000005525 -0.000003016 -0.000027878 0.000000963 -0.000006208 -0.000004507 -0.000032174 0.000048290 -0.000042043 0.000005899 0.000002134 0.000016157 -0.000001271 -0.000008084 0.000001302 0.000015495 0.000014007 0.000003935 0.000014971 -0.000003329 0.000011080 -0.000009662 -0.000012855 -0.000022641 -0.000028197 0.000001882 -0.000003926 0.000014145 0.000003356 0.000007105 0.000018391 0.000023862 0.000003836 -0.000015760 -0.000001908 0.000014737 -0.000023251 0.000015588 0.000011748 0.000011741 0.000008406 0.000019454 -0.000003752 0.000003186 -0.000037082 -0.000021940 -0.000001380 0.000000972 -0.000001367 -0.000006575 -0.000009874 0.000009720 0.000004469 -0.000012771 -0.000001373 -0.000006533 -0.000003952 0.000007536 0.000011016 -0.000014777 0.000002832 0.000004444 218.21019999999993 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000220328 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27503.inp" -scrdir="/scratch/" chk=000220328-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 000220328 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000339 0.000082 0.089325 0.029733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.281298e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.7527292512 202 464 202 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 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 0 218.21019999999993 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780834 0.000000 2.694894 2.358294 0.000000 1.913245 2.988996 4.149348 0.000000 2.845903 3.898744 5.029432 1.542057 0.000000 2.832698 4.165306 5.206990 1.541925 2.561220 0.000000 4.254105 4.829899 6.363574 2.537828 1.551416 2.990249 0.000000 4.245008 5.046489 6.504149 2.537103 2.988828 1.551586 2.549639 0.000000 4.750475 5.642085 7.112481 2.971765 2.560559 2.561620 1.547130 1.547193 0.000000 1.882567 1.256305 1.385687 2.881310 3.839212 4.030493 5.070785 5.216347 5.812532 0.000000 4.105128 3.013840 1.426983 5.409751 6.259384 6.487389 7.512108 7.702318 8.335891 2.529811 0.000000 5.041954 4.409449 2.429033 6.578198 7.394348 7.590847 8.737163 8.903397 9.538837 3.758811 1.421288 0.000000 4.897533 2.941679 2.503670 5.802960 6.630662 6.920935 7.685341 7.936110 8.572991 3.061108 1.420059 2.458501 0.000000 6.400449 5.411514 3.730621 7.842716 8.646366 8.874469 9.932739 10.131148 10.781972 4.972480 2.453923 1.409208 2.836734 0.000000 6.285562 4.305253 3.773175 7.208017 8.006596 8.311850 9.027563 9.298298 9.943654 4.467937 2.442412 2.815503 1.411803 2.439508 0.000000 6.939625 5.378608 4.263562 8.124915 8.924812 9.201973 10.071236 10.316698 10.973066 5.267939 2.838169 2.449193 2.462306 1.414604 1.413641 0.000000 2.418787 2.243675 3.962438 1.107685 2.187134 2.194101 2.847734 2.852628 3.421355 2.583808 5.036106 6.330611 5.176318 7.487945 6.546551 7.589770 0.000000 3.001708 4.701593 5.410256 2.179603 1.108777 2.840950 2.186503 3.403935 2.842355 4.382767 6.726740 7.724353 7.285437 9.038112 8.667607 9.466469 3.096814 0.000000 3.010904 3.608172 4.702822 2.181712 1.105254 3.513660 2.197242 3.987275 3.520385 3.602394 5.813349 6.942859 6.120629 8.130415 7.444132 8.358861 2.488209 1.782083 0.000000 2.990435 4.083928 5.021006 2.182649 3.514398 1.105286 3.989349 2.198285 3.521801 3.942209 6.224134 7.294700 6.644824 8.538223 7.992967 8.855237 2.500286 3.844419 4.344326 0.000000 2.992011 4.936696 5.586067 2.181179 2.841469 1.109035 3.404214 2.184248 2.840820 4.561398 6.951695 7.924145 7.564726 9.269279 8.965271 9.742525 3.103369 2.671696 3.845220 1.782145 0.000000 5.030091 5.661608 7.100308 3.496040 2.185572 3.994543 1.106961 3.514177 2.195426 5.871545 8.230448 9.416700 8.411371 10.601292 9.725344 10.749079 3.849366 2.500002 2.532206 5.037477 4.230747 0.000000 4.586775 4.491634 6.345991 2.816047 2.184145 3.402219 1.109486 2.828606 2.181109 5.001964 7.352497 8.662212 7.321590 9.765365 8.606626 9.749634 2.676001 3.097277 2.503959 4.221164 4.084494 1.779433 0.000000 4.577979 4.733035 6.492709 2.815252 3.400751 2.184195 2.828170 1.109547 2.180866 5.155447 7.554652 8.836740 7.595035 9.975377 8.901693 10.013325 2.681274 4.084023 4.218551 2.505606 3.095745 3.840312 2.654788 0.000000 5.017405 5.976363 7.315441 3.495471 3.993281 2.185655 3.514140 1.107004 2.195396 6.086189 8.526345 9.679891 8.801089 10.918233 10.152698 11.140609 3.855749 4.230762 5.035674 2.532613 2.497142 4.362932 3.840594 1.779454 0.000000 5.811392 6.439084 8.081651 3.975168 3.521075 3.521698 2.191510 2.191243 1.107126 6.746858 9.250020 10.498135 9.376882 11.702986 10.716021 11.810726 4.249010 3.850939 4.363089 4.364068 3.848715 2.540288 2.502932 2.502373 2.539511 0.000000 4.907793 6.280685 7.459138 3.386960 2.838401 2.839511 2.181425 2.181494 1.110007 6.250096 8.766376 9.875592 9.158171 11.178175 10.554095 11.494148 4.099154 2.670121 3.849251 3.850261 2.668432 2.507147 3.094230 3.094103 2.507340 1.780677 0.000000 2.624099 3.222733 1.024002 4.384113 5.213983 5.325821 6.654185 6.741713 7.324228 2.052642 2.087575 2.542558 3.387419 3.948834 4.529955 4.767070 4.444564 5.387732 4.961994 5.160326 5.504213 7.351246 6.798114 6.887354 7.486949 8.354231 7.523899 0.000000 4.923776 4.910114 2.637237 6.648947 7.437995 7.581232 8.868804 8.988765 9.604529 4.020501 2.186899 1.097810 3.453202 2.175108 3.913311 3.442326 6.581227 7.613245 7.050722 7.305700 7.762821 9.523741 8.929537 9.053623 9.714764 10.618141 9.821215 2.299761 0.000000 4.655146 2.230256 2.752272 5.213725 6.027311 6.342840 6.931151 7.206073 7.825825 2.776340 2.178164 3.445946 1.091438 3.928153 2.185390 3.454198 4.445717 6.801869 5.537433 6.107636 7.097447 7.677020 6.462654 6.768492 8.098803 8.559078 8.499888 3.758634 4.352799 0.000000 7.193664 6.444041 4.597290 8.745454 9.532601 9.740738 10.870536 11.052811 11.703163 5.908827 3.443058 2.169061 3.932273 1.095565 3.436471 2.182262 8.462830 9.845656 9.021963 9.392468 10.059417 11.518650 10.757548 10.949282 11.812163 12.653003 12.041557 4.629571 2.494476 5.023675 0.000000 7.015756 4.735068 4.662591 7.716601 8.483975 8.817650 9.364388 9.666542 10.301605 5.145518 3.431151 3.911288 2.165285 3.434286 1.095795 2.177490 6.939336 9.238256 7.901356 8.500012 9.561332 10.052984 8.825516 9.158438 10.531197 10.990844 10.998084 5.500071 5.009097 2.504860 4.345680 0.000000 8.033794 6.393693 5.358447 9.191681 9.977969 10.266589 11.093917 11.353222 12.014100 6.347402 3.933169 3.442104 3.452987 2.182766 2.183343 1.095003 8.621713 10.537016 9.385176 9.900420 10.825533 11.758776 10.730856 11.009654 12.175227 12.828817 12.558946 5.841617 4.347045 4.358602 2.519234 2.514315 0.000000 C13H17NOS 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 0 218.21019999999993 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,11,4,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,15.1/rA:33SO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5752357 0.1650181 0.1588468 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= 44937 LenC2= 7714 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1032.33050377903 -1031.95687801784 0.373625761188 -1032.52338705689 -0.566509039054 -1032.63652487989 -0.113137822992 -1032.71003330094 -0.073508421057 -1032.72233734349 -0.012304042544 -1032.72336354167 -0.001026198183 -1032.72353178214 -0.000168240472 -1032.72354481505 -0.000013032907 -1032.72358186010 -0.000037045049 -1032.72357851314 0.000003346958 -1032.72358252529 -0.000004012153 -1032.72358255003 -0.000000024739 -1032.72358261530 -0.000000065269 -1032.72358262150 -0.000000006198 -1032.72358262171 -0.000000000216 -1032.72358262173 -0.000000000015 -1032.72358262174 -0.000000000007 -1032.72358262 18 1.028319338230e+03 -4.685821243845e+03 1.493025593742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 4.41D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.58D+02 3.17D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 7.75D-01 8.47D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.37D-04 1.61D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 4.74D-08 2.49D-05. 8 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.46D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.15D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.198 -3.628 153.448 -1.036 -5.820 100.322 413.921 -10.329 340.440 -1.635 -25.742 154.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.200S Wed Dec 6 02:10:37 2017 -88.08530 -18.76136 -14.05563 -10.02942 -9.96229 -9.93027 -9.91531 -9.91329 -9.90967 -9.90664 -9.90466 -9.89543 -9.89376 -9.89262 -9.89170 -9.89038 -7.68684 -5.70965 -5.70491 -5.69694 -0.97279 -0.87828 -0.77681 -0.76113 -0.70812 -0.68443 -0.68072 -0.66923 -0.63774 -0.58517 -0.56389 -0.54738 -0.53239 -0.51966 -0.49422 -0.49213 -0.44598 -0.42808 -0.42225 -0.40148 -0.39573 -0.39265 -0.38963 -0.38840 -0.38472 -0.37481 -0.35002 -0.34137 -0.33444 -0.33165 -0.32890 -0.32190 -0.30862 -0.29995 -0.29214 -0.27897 -0.27304 -0.26478 -0.26083 -0.23093 -0.22618 -0.21587 -0.19644 -0.05344 -0.04215 -0.01356 -0.00430 0.01771 0.06154 0.09441 0.10020 0.10279 0.10509 0.11008 0.11857 0.12564 0.12683 0.12991 0.13657 0.14908 0.15576 0.16645 0.17351 0.18497 0.18678 0.18918 0.19047 0.19943 0.20593 0.20895 0.21137 0.21844 0.22208 0.22625 0.22752 0.25302 0.25918 0.26288 0.28292 0.28609 0.28781 0.29128 0.29392 0.31154 0.31278 0.31729 0.32538 0.32832 0.33508 0.35349 0.35647 0.36092 0.37033 0.37260 0.37792 0.38541 0.39106 0.39961 0.40196 0.41969 0.42173 0.42901 0.43473 0.44076 0.46415 0.47027 0.47076 0.47553 0.47933 0.48788 0.50756 0.50974 0.53032 0.56796 0.58796 0.59319 0.60937 0.62097 0.62482 0.63119 0.65498 0.65858 0.69220 0.70246 0.72418 0.75012 0.76410 0.79282 0.83251 0.83853 0.87073 0.89645 0.90891 0.91709 0.92787 0.94968 0.95650 0.96650 0.97530 1.00280 1.00936 1.01122 1.04900 1.09290 1.10387 1.10501 1.11153 1.13185 1.15468 1.16042 1.16917 1.18709 1.19588 1.21297 1.27153 1.29852 1.37922 1.38740 1.42464 1.43947 1.48235 1.68454 5.14306 5.15749 5.25894 7.47369 22.28270 22.39655 22.46660 22.54027 22.55310 22.58534 22.59738 22.62779 22.66266 22.67007 22.67218 22.67584 22.76541 31.48392 41.52740 191.72782 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.094120 -0.221667 -0.415772 -0.427186 -0.348435 -0.357848 -0.397459 -0.396718 -0.383315 -0.046920 0.472128 -0.436964 -0.341260 -0.196498 -0.212837 -0.254325 0.302543 0.202142 0.221132 0.218359 0.200827 0.202803 0.200434 0.199597 0.202956 0.203611 0.188731 0.322700 0.222044 0.298177 0.227679 0.227299 0.229923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C C C C C C 0.094120 -0.221667 -0.093071 -0.124642 0.074838 0.061337 0.005779 0.005835 0.009027 -0.046920 0.472128 -0.214920 -0.043083 0.031181 0.014462 -0.024402 0.00000 3.73636950e-02 -5.13948555e-01 1.01069896e-01 2.76197918e+02 -3.62774819e+00 1.53448315e+02 -1.03597159e+00 -5.81974359e+00 1.00321698e+02 -32.6729 -22.9007 -9.0839 -0.8631 -0.0020 -0.0015 -0.0014 18.7001 44.9071 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 -22.2842 11.2591 44.7258 55.4728 78.6831 119.2271 167.8163 212.4192 216.5724 238.4753 240.7195 316.4341 340.6690 357.5953 407.6410 414.1684 426.7033 466.5643 492.1850 502.6541 564.9753 610.2938 613.9719 628.0332 695.4979 699.1164 766.1639 782.1456 786.7304 808.8635 840.0861 841.9243 849.1599 884.5077 887.7961 913.1695 914.3353 971.9560 984.5937 986.5103 996.4273 1025.7525 1041.0546 1052.0923 1077.7534 1086.7592 1106.0358 1117.2846 1134.0025 1173.3293 1190.3278 1191.0309 1224.6312 1253.5255 1254.7754 1257.7727 1264.5892 1301.6439 1321.9340 1326.2189 1330.2898 1339.4265 1341.6289 1348.6029 1383.0110 1429.5826 1458.7089 1462.4451 1463.4385 1469.6541 1477.9979 1484.4312 1510.8778 1601.3288 1614.2984 1646.2047 2967.0817 2971.0338 2971.9752 2977.7752 2981.9586 3005.9332 3031.1944 3032.9049 3041.7789 3052.1316 3059.3501 3113.7352 3133.5101 3145.6438 3166.2631 3194.1641 3512.4723 3.6003 4.1811 4.5426 7.7761 5.4019 3.6618 4.3704 1.8736 4.9092 4.0221 4.4317 2.0309 6.8602 6.1158 2.9130 2.6131 3.1009 6.8388 1.7035 2.8176 7.2202 6.3742 6.4588 1.3009 2.0178 3.2099 1.6716 1.4343 6.8393 3.0988 1.2641 1.9419 4.3646 1.9896 1.7873 1.6837 1.4318 1.3575 6.0238 2.4085 1.3072 2.2667 1.8948 1.1404 1.3297 1.6793 2.7899 3.2745 2.1409 1.0504 1.4774 1.1240 1.2543 2.0086 1.3771 1.2941 1.2159 1.2804 1.4157 1.3815 1.3322 1.4473 1.4089 1.4363 6.3083 2.2816 1.0861 1.0894 1.0917 1.0814 1.0952 2.3379 1.8986 5.3526 5.9281 6.8869 1.0636 1.0627 1.0631 1.0637 1.0651 1.0828 1.0953 1.0987 1.1011 1.1006 1.1014 1.0884 1.0869 1.0935 1.0998 1.0952 1.0764 0.0011 0.0003 0.0054 0.0141 0.0197 0.0307 0.0725 0.0498 0.1357 0.1348 0.1513 0.1198 0.4691 0.4608 0.2852 0.2641 0.3327 0.8771 0.2431 0.4194 1.3579 1.3988 1.4345 0.3023 0.5751 0.9244 0.5781 0.5170 2.4941 1.1945 0.5256 0.8110 1.8543 0.9171 0.8300 0.8272 0.7053 0.7556 3.4406 1.3810 0.7647 1.4052 1.2100 0.7438 0.9100 1.1686 2.0109 2.4083 1.6221 0.8520 1.2333 0.9394 1.1083 1.8595 1.2775 1.2062 1.1456 1.2781 1.4576 1.4316 1.3890 1.5298 1.4941 1.5391 7.1091 2.7473 1.3616 1.3728 1.3776 1.3761 1.4096 3.0353 2.5535 8.0868 9.1020 10.9962 5.5169 5.5267 5.5326 5.5571 5.5800 5.7647 5.9295 5.9547 6.0027 6.0409 6.0740 6.2172 6.2879 6.3752 6.4959 6.5832 7.8247 0.0122 1.7194 0.6198 1.0387 4.1360 0.3333 2.4211 0.4017 9.7733 4.7311 2.3600 0.8170 4.3478 0.4134 0.0084 0.4210 0.1028 24.0426 0.1500 29.3372 44.2516 0.7686 0.4080 44.7906 47.2122 42.4412 98.8571 0.3827 74.9823 10.8767 0.1915 6.4066 50.6603 9.9698 14.0045 0.3215 13.8418 0.0932 0.6083 54.5177 2.1872 1.3052 1.0350 0.1763 0.9612 69.7130 0.4241 193.0284 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