Gaussian 09 GINC-KIMIK2030 CBGUSER 000297129 EM64L-G09RevD.01 21-Apr-2018 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 314.3239999999998 0 1 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26867.inp" -scrdir="/scratch/" chk=000297129.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 000297129 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 32 32 14 14 14 14 14 12 12 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 10 17 14 21 8 9 23 9 10 24 9 14 10 13 14 18 11 12 15 25 16 26 17 20 19 27 19 28 29 21 22 30 31 32 33 34 35 36 37 1.7883 1.7361 1.7809 1.736 1.4408 1.3875 1.0407 1.4412 1.3836 1.0521 1.3388 1.3719 1.332 1.4195 1.3377 1.4161 1.4115 1.4023 1.3942 1.0883 1.3978 1.0927 1.3674 1.4816 1.3998 1.0896 1.3973 1.0903 1.0749 1.3687 1.4833 1.0877 1.1027 1.0984 1.1029 1.0735 1.0977 1.1019 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 8 8 9 9 9 10 9 10 14 3 3 11 3 3 4 1 1 4 8 8 15 8 8 16 6 6 17 2 2 5 11 11 19 12 12 19 1 1 13 7 7 21 15 15 16 13 13 13 31 31 32 2 2 18 18 18 18 35 35 36 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 21 9 23 23 10 24 24 14 13 18 11 12 12 4 5 5 4 6 6 15 25 25 16 26 26 17 20 20 5 7 7 19 27 27 19 28 28 13 29 29 21 22 22 16 30 30 31 32 33 32 33 33 18 34 34 35 36 37 36 37 37 89.8403 89.9874 126.0786 115.0262 118.5945 127.9532 115.385 116.6471 126.4988 111.4408 111.5297 115.8093 123.5032 120.6156 117.7734 119.9993 122.2261 118.9115 112.7261 128.3624 119.269 120.7931 119.9364 119.0977 121.0705 119.8294 115.2142 117.5405 127.2453 115.9341 112.6409 131.4242 120.4797 119.607 119.9129 120.7565 119.2692 119.9743 110.7785 121.1923 128.0291 115.0601 117.8816 127.0583 119.7803 120.0572 120.1624 111.098 112.3892 111.1678 107.7299 106.4684 107.7187 110.7818 121.2334 127.9848 112.2965 111.0399 111.0107 107.8163 107.8086 106.6232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 21 21 14 14 9 9 23 23 8 8 23 23 10 10 24 24 9 9 24 24 14 14 9 9 13 13 10 10 18 18 14 14 3 3 12 12 3 3 11 11 8 8 25 25 8 8 26 26 6 6 20 20 6 6 6 17 17 17 11 11 27 27 12 12 28 28 7 7 22 22 7 7 7 21 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 17 17 14 14 21 21 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 9 9 14 14 10 10 13 13 14 14 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 4 6 13 29 5 7 18 34 11 12 11 12 4 5 4 5 3 5 3 5 1 6 1 6 3 4 2 7 1 4 17 20 2 5 21 22 15 25 15 25 16 26 16 26 19 27 19 27 19 28 19 28 1 29 1 29 31 32 33 31 32 33 16 30 16 30 15 30 15 30 2 34 2 34 35 36 37 35 36 37 179.9572 -0.025 0.0016 -179.989 179.6055 -0.1154 0.1177 -179.9643 150.9586 -32.1152 -22.6146 154.3116 -178.3077 2.0989 -4.941 175.4656 4.1903 -176.226 -177.2613 2.3225 179.7614 -0.2595 1.2287 -178.7922 179.8523 0.2775 178.3898 -1.9538 0.0405 -179.9397 -0.0406 -179.9945 0.0803 -179.5849 0.0119 -179.9916 177.1745 -3.2699 0.1526 179.7082 -177.1754 3.3922 -0.3909 -179.8233 0.1077 179.8756 -179.4518 0.3161 0.3747 -179.6718 179.8142 -0.2323 0.0211 -179.9891 179.9697 -0.0405 61.3933 -177.8119 -56.982 -118.5543 2.2405 123.0705 -0.1248 179.7634 -179.8921 -0.0039 -0.1199 179.992 179.9269 0.0388 -0.0996 179.9894 179.9044 -0.0067 -179.5344 -58.7341 59.6958 0.4616 121.2619 -120.3082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 12022 LenP2D= 36625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00818 0.00987 0.01377 0.01418 0.01565 0.01588 0.01633 0.01678 0.01704 0.01732 0.01748 0.01751 0.01777 0.01919 0.01948 0.02006 0.02056 0.02058 0.02105 0.02109 0.02120 0.02130 0.02135 0.02159 0.02180 0.02195 0.03826 0.06976 0.07357 0.07372 0.07411 0.07462 0.11331 0.14411 0.15370 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16026 0.16049 0.16652 0.19116 0.21879 0.22010 0.22157 0.23283 0.23429 0.23656 0.23885 0.24486 0.24896 0.25000 0.25000 0.25010 0.25098 0.25420 0.26867 0.28278 0.31057 0.31835 0.33363 0.33381 0.33462 0.33472 0.33811 0.33878 0.33943 0.34208 0.34387 0.34778 0.34852 0.34999 0.35079 0.35171 0.36617 0.36782 0.37101 0.40731 0.40907 0.41322 0.41408 0.41836 0.43020 0.44986 0.45355 0.45935 0.46144 0.47182 0.48274 0.48890 0.49653 0.52357 0.53474 0.56253 0.57282 0.84906 1.12927 RFO step: Lambda=-8.07248358D-07. 1 2 3 0.00129959 0.00000185 0.00000000 0.00000123 0.00000036 0.00000036 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 R37 R38 R39 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 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 3.47090 3.41582 3.46926 3.40332 2.68259 2.59226 1.98336 2.67202 2.59761 2.03763 2.53954 2.57475 2.52491 2.66124 2.56214 2.65020 2.69115 2.68511 2.66100 2.07342 2.66766 2.06134 2.61157 2.84439 2.67458 2.07068 2.67162 2.07116 2.05442 2.61662 2.84596 2.06973 2.08863 2.08218 2.08843 2.05492 2.08277 2.08896 2.08899 1.51542 1.53092 2.26867 2.04561 1.96891 2.20979 1.92866 2.14473 2.11413 1.96732 1.98057 2.02543 2.17161 2.08615 2.03249 2.15256 2.09813 2.10093 1.98761 2.19464 2.10103 2.08626 2.09590 2.08307 2.07658 2.12353 2.00411 2.07722 2.20185 2.08274 1.96232 2.23813 2.09956 2.08590 2.09772 2.11673 2.07489 2.09157 1.95031 2.08631 2.24656 2.00088 2.08432 2.19798 2.07983 2.10046 2.10290 1.93079 1.93943 1.93069 1.89208 1.87658 1.89247 1.95009 2.09662 2.23648 1.93723 1.93349 1.93331 1.89120 1.89117 1.87554 3.14015 -0.00162 0.00209 -3.14060 -3.13864 0.00242 -0.00207 3.14082 -3.14099 0.00067 0.00200 -3.13952 -3.14030 0.00053 -0.00006 3.14077 -0.00014 -3.14099 3.13887 -0.00199 3.14157 0.00018 0.00287 -3.13853 -3.13645 0.00435 3.14092 -0.00005 0.00073 -3.14105 0.00097 -3.13976 -0.00219 3.13882 0.00056 -3.14013 -3.14142 0.00072 0.00011 -3.14093 3.14140 -0.00027 -0.00013 3.14139 -0.00004 3.14145 3.14100 -0.00069 0.00007 -3.14119 -3.14145 0.00048 -0.00222 3.14060 3.13844 -0.00193 1.05194 -3.12862 -1.02558 -2.08868 0.01394 2.11699 -0.00001 3.14139 -3.14151 -0.00011 0.00000 -3.14140 3.14126 -0.00014 0.00136 3.14152 -3.14121 -0.00105 -3.13866 -1.03680 1.04283 0.00395 2.10581 -2.09775 -0.00008 -0.00011 -0.00018 -0.00005 0.00003 -0.00002 -0.00001 -0.00013 0.00000 0.00029 0.00012 0.00005 0.00007 0.00000 0.00010 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00005 0.00000 -0.00005 -0.00007 -0.00001 0.00008 0.00022 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00011 -0.00001 0.00013 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00003 0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00008 -0.00009 -0.00003 -0.00003 -0.00006 0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00003 -0.00009 -0.00009 -0.00006 -0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00002 0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00010 0.00011 0.00018 0.00008 0.00004 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-0.00146 -0.00160 -0.00108 -0.00134 -0.00017 -0.00043 0.00017 0.00042 -0.00051 -0.00026 0.00118 0.00066 0.00193 0.00142 -0.00067 -0.00094 0.00017 0.00121 -0.00132 -0.00083 -0.00048 0.00004 0.00118 0.00020 0.00017 -0.00028 -0.00007 0.00001 0.00006 0.00014 0.00019 0.00007 0.00005 -0.00007 -0.00017 0.00006 -0.00026 -0.00003 -0.00005 -0.00002 0.00007 0.00010 0.00205 0.00067 0.00149 0.00010 -0.00302 -0.00299 -0.00297 -0.00244 -0.00241 -0.00239 0.00017 -0.00004 -0.00006 -0.00027 -0.00006 0.00015 -0.00009 0.00012 -0.00146 -0.00019 -0.00097 0.00029 0.00000 -0.00001 -0.00005 -0.00051 -0.00052 -0.00056 3.47048 3.41534 3.46829 3.40317 2.68265 2.59234 1.98350 2.67180 2.59761 2.03867 2.53974 2.57484 2.52508 2.66133 2.56243 2.65031 2.69109 2.68504 2.66097 2.07342 2.66767 2.06133 2.61162 2.84428 2.67454 2.07067 2.67159 2.07114 2.05442 2.61661 2.84585 2.06973 2.08859 2.08217 2.08846 2.05490 2.08277 2.08895 2.08898 1.51561 1.53113 2.26877 2.04561 1.96881 2.20982 1.92837 2.14499 2.11405 1.96722 1.98040 2.02535 2.17167 2.08617 2.03270 2.15234 2.09815 2.10098 1.98757 2.19463 2.10103 2.08626 2.09590 2.08308 2.07673 2.12338 2.00408 2.07712 2.20198 2.08281 1.96242 2.23796 2.09955 2.08594 2.09770 2.11669 2.07489 2.09160 1.95029 2.08676 2.24613 2.00085 2.08419 2.19814 2.07986 2.10042 2.10291 1.93071 1.93949 1.93076 1.89212 1.87655 1.89241 1.94998 2.09688 2.23632 1.93731 1.93347 1.93331 1.89116 1.89116 1.87552 -3.14146 0.00041 -0.00013 -3.14157 -3.13940 0.00078 -0.00037 3.14137 -3.14151 0.00001 0.00054 -3.14112 -3.14138 -0.00081 -0.00023 3.14034 0.00003 -3.14057 3.13836 -0.00224 -3.14043 0.00084 0.00480 -3.13711 -3.13712 0.00342 3.14108 0.00115 -0.00059 3.14130 0.00049 -3.13972 -0.00101 3.13902 0.00073 -3.14041 -3.14149 0.00074 0.00017 -3.14079 3.14159 -0.00019 -0.00008 3.14133 -0.00021 3.14151 3.14074 -0.00072 0.00002 -3.14120 -3.14137 0.00058 -0.00016 3.14126 3.13993 -0.00183 1.04892 -3.13161 -1.02855 -2.09112 0.01153 2.11460 0.00016 3.14135 -3.14157 -0.00038 -0.00006 -3.14125 3.14116 -0.00003 -0.00010 3.14133 3.14100 -0.00075 -3.13866 -1.03681 1.04278 0.00344 2.10529 -2.09831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000047 0.007134 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408543e-06 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 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 10 17 14 21 8 9 23 9 10 24 9 14 10 13 14 18 11 12 15 25 16 26 17 20 19 27 19 28 29 21 22 30 31 32 33 34 35 36 37 1.8367 1.8076 1.8359 1.801 1.4196 1.3718 1.0496 1.414 1.3746 1.0783 1.3439 1.3625 1.3361 1.4083 1.3558 1.4024 1.4241 1.4209 1.4081 1.0972 1.4117 1.0908 1.382 1.5052 1.4153 1.0958 1.4138 1.096 1.0872 1.3847 1.506 1.0953 1.1053 1.1018 1.1051 1.0874 1.1022 1.1054 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 14 8 8 9 9 9 10 9 10 14 3 3 11 3 3 4 1 1 4 8 8 15 8 8 16 6 6 17 2 2 5 11 11 19 12 12 19 1 1 13 7 7 21 15 15 16 13 13 13 31 31 32 2 2 18 18 18 18 35 35 36 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 21 9 23 23 10 24 24 14 13 18 11 12 12 4 5 5 4 6 6 15 25 25 16 26 26 17 20 20 5 7 7 19 27 27 19 28 28 13 29 29 21 22 22 16 30 30 31 32 33 32 33 33 18 34 34 35 36 37 36 37 37 86.8271 87.7153 129.9851 117.2046 112.8102 126.6118 110.5041 122.884 121.1305 112.7194 113.4782 116.0484 124.4238 119.5278 116.4533 123.3325 120.2141 120.3746 113.8816 125.7437 120.38 119.5339 120.0861 119.3513 118.9795 121.6692 114.8269 119.0161 126.157 119.3323 112.4324 128.2353 120.2959 119.5134 120.1907 121.2794 118.8822 119.8384 111.7448 119.5369 128.7183 114.6421 119.4228 125.9351 119.1655 120.3474 120.4871 110.6262 111.1209 110.6204 108.408 107.5203 108.4304 111.7318 120.1273 128.1408 110.9952 110.7809 110.7703 108.3577 108.3559 107.4604 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 10 10 21 21 14 14 9 9 23 23 8 8 23 23 10 10 24 24 9 9 24 24 14 14 9 9 13 13 10 10 18 18 14 14 3 3 12 12 3 3 11 11 8 8 25 25 8 8 26 26 6 6 20 20 6 6 6 17 17 17 11 11 27 27 12 12 28 28 7 7 22 22 7 7 7 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 17 17 14 14 21 21 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 9 9 14 14 10 10 13 13 14 14 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 4 6 13 29 5 7 18 34 11 12 11 12 4 5 4 5 3 5 3 5 1 6 1 6 3 4 2 7 1 4 17 20 2 5 21 22 15 25 15 25 16 26 16 26 19 27 19 27 19 28 19 28 1 29 1 29 31 32 33 31 32 33 16 30 16 30 15 30 15 30 2 34 2 34 35 36 37 35 36 -180.0825 -0.0927 0.1195 -179.9432 -179.831 0.1388 -0.1187 179.9557 -179.9653 0.0384 0.1149 -179.8814 -179.9261 0.0304 -0.0035 179.953 -0.0077 -179.9657 179.8441 -0.1138 -180.001 0.0104 0.1642 -179.8243 -179.7055 0.2495 179.9614 -0.0031 0.042 180.0312 0.0556 -179.8948 -0.1253 179.8412 0.0322 -179.9159 -179.99 0.0415 0.0065 -179.9621 179.9889 -0.0154 -0.0072 179.9885 -0.0025 179.992 179.966 -0.0396 0.004 -179.9768 -179.9915 0.0276 -0.1271 179.9429 179.8192 -0.1109 60.2718 -179.2569 -58.7612 -119.6724 0.7989 121.2946 -0.0008 179.9881 -179.9952 -0.0063 0.0 -179.9889 179.9807 -0.0082 0.0778 179.996 180.022 -0.0599 -179.8321 -59.4044 59.7495 0.2261 120.6539 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 0 314.3239999999998 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109834 0.000000 4.723956 5.006447 0.000000 2.739541 4.694676 2.421924 0.000000 5.151852 2.681565 2.361156 2.434530 0.000000 2.610154 6.983678 2.870155 2.444678 4.427713 0.000000 4.760427 2.606774 4.432780 2.900085 2.469830 5.338293 0.000000 6.162234 5.194156 1.440800 3.795283 2.905690 4.159398 5.314338 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2.162141 8.494036 7.441716 9.010076 2.719055 9.488894 8.731561 1.101841 10.586992 9.712685 4.804863 6.600369 5.290926 8.595721 7.451129 10.076894 2.686689 9.625376 1.790186 0.000000 4.704663 9.485428 4.705846 5.151684 6.813575 2.812234 7.707086 5.370365 5.495508 4.042309 4.863293 6.776127 2.158376 7.721729 5.946462 7.577971 3.294957 9.037516 7.238655 1.105148 9.992932 9.496669 3.688156 6.119400 3.842996 7.351062 5.957790 8.651492 3.737417 8.112976 1.782798 1.790353 0.000000 7.638798 2.528213 7.220328 5.953416 4.895474 8.365123 3.392855 7.883814 5.922073 7.191267 9.300189 7.443329 9.472851 3.587377 10.189413 8.540741 9.318369 2.227009 9.859054 10.850124 1.087417 2.962539 7.933312 5.033273 9.798570 6.402152 11.260599 8.477007 10.164731 10.722600 11.068657 11.632860 11.065606 0.000000 6.405017 4.473120 7.687464 5.731840 5.781248 7.941309 3.431058 8.722594 6.318527 6.619484 10.039726 8.702998 8.738182 4.468044 11.171035 9.995982 8.208066 2.161542 11.161001 10.226286 2.715086 1.102156 8.098208 4.654626 10.264756 7.809281 12.164207 10.185947 8.848961 12.146106 10.589928 10.805137 10.594323 2.669784 0.000000 4.948240 4.701777 6.744738 4.607240 5.197508 6.632315 2.822864 7.914611 5.429354 5.311076 9.135340 8.125860 7.324972 4.073390 10.357698 9.485864 6.734472 2.161338 10.524496 8.815760 3.294724 1.105428 7.001894 3.570127 9.227238 7.364992 11.288666 9.834029 7.349842 11.558431 9.302706 9.344609 9.136778 3.723612 1.790016 0.000000 4.956385 4.700832 6.743595 4.611115 5.197641 6.634079 2.825028 7.911401 5.430055 5.315103 9.131788 8.121401 7.327691 4.073847 10.352844 9.480159 6.740174 2.161216 10.518673 8.816474 3.292168 1.105444 7.001249 3.576056 9.224750 7.360867 11.283728 9.827615 7.356537 11.551900 9.128619 9.348726 9.307330 3.719788 1.790008 1.782494 0.000000 0.2248425 0.1927210 0.1039102 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= 255 255 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 12078 LenP2D= 36927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1648.72271296443 -1648.60631081603 0.116402148401 -1649.03018384839 -0.423873032351 -1649.02661207353 0.003571774856 -1649.18279554082 -0.156183467295 -1649.18564226724 -0.002846726420 -1649.18614558623 -0.000503318986 -1649.18643317888 -0.000287592646 -1649.18644804054 -0.000014861667 -1649.18656766114 -0.000119620597 -1649.18656753789 0.000000123247 -1649.18656786897 -0.000000331079 -1649.18656814073 -0.000000271761 -1649.18656817107 -0.000000030333 -1649.18656817253 -0.000000001464 -1649.18656817263 -0.000000000104 -1649.18656817264 -0.000000000010 -1649.18656817273 -0.000000000090 -1649.18656817 18 1.643630268003e+03 -7.711592302145e+03 2.501245443218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94627387e-02 -1.21977832e+00 -9.82540610e-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 36 37 16 16 7 7 7 7 7 6 6 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 0.045555774 0.005485037 0.003613562 -0.024478589 0.035980911 -0.002338173 0.000016552 -0.000767243 -0.001983408 -0.000004799 0.010218011 -0.000009885 -0.000104614 -0.013075403 0.000626708 -0.004477415 0.002204693 0.000133797 0.008254252 -0.009257829 0.000598558 0.012612507 -0.019054024 -0.000494616 0.009623093 0.000041838 0.001912601 -0.010727698 0.003520587 -0.000757147 0.001807471 -0.002479019 0.000780036 0.009999746 0.006554325 0.007369775 -0.011964247 0.016211410 -0.000245094 -0.016230750 -0.012240216 -0.000278862 -0.010356904 -0.002032803 -0.004379830 0.001587790 0.007871547 0.003340329 -0.010768994 -0.010197018 -0.001065431 -0.006397105 -0.021242148 0.000859610 -0.008690293 0.007416918 -0.001228426 -0.012743854 -0.006350399 -0.001065952 0.011768152 0.000174294 0.000472797 0.010893860 -0.006159094 0.000546752 0.011295648 0.000919558 -0.000027951 -0.010837122 0.010364530 -0.001288871 0.000898188 -0.005187960 -0.001864260 -0.000900366 -0.002958516 -0.002273847 -0.003599186 -0.000987507 -0.001931649 0.000497965 0.003130833 0.001731341 0.002146488 -0.007576381 -0.000023059 -0.003996935 0.003552697 -0.000357072 -0.000334838 0.000832061 -0.001937961 0.001637450 -0.002542042 0.000027502 -0.000246646 0.000896258 0.001650773 0.006848362 0.006287807 -0.000121436 0.001813228 0.003050075 -0.000051390 -0.000305175 -0.001219176 0.002203214 -0.000090999 -0.001386614 -0.002143034 0.045555774 0.008727050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.20812647197 -1649.20817838357 -0.000051911593 -1649.20817428795 0.000004095617 -1649.20817950648 -0.000005218531 -1649.20817954427 -0.000000037789 -1649.20817959163 -0.000000047365 -1649.20817959308 -0.000000001446 -1649.20817959319 -0.000000000114 -1649.20817959321 -0.000000000018 -1649.20817959 9 1.643058497925e+03 -7.720500418738e+03 2.505945965666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134100 -88.114954 -14.047639 -14.037261 -14.019618 -14.006557 -13.996886 -10.029325 -10.016487 -9.992799 -9.960249 -9.951590 -9.947621 -9.938583 -9.924282 -9.909342 -9.905788 -9.905265 -9.901597 -9.900743 -9.899738 -9.893588 -7.735406 -7.716316 -5.757418 -5.753089 -5.746381 -5.737999 -5.733883 -5.727730 -0.949362 -0.907937 -0.887723 -0.850571 -0.828177 -0.767179 -0.744168 -0.727976 -0.716225 -0.702383 -0.679368 -0.672006 -0.640370 -0.621791 -0.591919 -0.577753 -0.567320 -0.543455 -0.536590 -0.523595 -0.504544 -0.475401 -0.472109 -0.462830 -0.449887 -0.431358 -0.421715 -0.412672 -0.398413 -0.398350 -0.392975 -0.386698 -0.384011 -0.381755 -0.373048 -0.368926 -0.363528 -0.360914 -0.354644 -0.350127 -0.332316 -0.323635 -0.317335 -0.315920 -0.300366 -0.286097 -0.272790 -0.259706 -0.256402 -0.248666 -0.246023 -0.228099 -0.222932 -0.221415 -0.193997 -0.177100 -0.084421 -0.046140 -0.033953 -0.032921 -0.023412 -0.006669 -0.003777 0.009581 0.024526 0.049694 0.050469 0.084533 0.098210 0.100375 0.105747 0.109781 0.114780 0.124963 0.128674 0.133912 0.137693 0.140939 0.147430 0.150127 0.153820 0.158546 0.165633 0.169381 0.173925 0.181986 0.189361 0.200699 0.207157 0.222707 0.230236 0.236371 0.237567 0.242369 0.247717 0.250336 0.250884 0.255639 0.266185 0.275348 0.281905 0.285428 0.288342 0.291045 0.296223 0.301353 0.313233 0.318629 0.320975 0.329792 0.334553 0.336561 0.343973 0.344369 0.352526 0.357650 0.363512 0.370663 0.371423 0.378082 0.386829 0.390209 0.393130 0.395620 0.405509 0.408560 0.413997 0.415842 0.417371 0.424245 0.440484 0.442346 0.445629 0.450956 0.461250 0.483568 0.483917 0.486803 0.499443 0.502879 0.513372 0.530548 0.538169 0.552906 0.554211 0.566164 0.570458 0.584236 0.587649 0.611459 0.618770 0.630327 0.634343 0.641435 0.654400 0.661876 0.668058 0.680688 0.690991 0.698469 0.711588 0.730844 0.773921 0.788374 0.800053 0.807899 0.838098 0.846587 0.855290 0.876709 0.894248 0.904556 0.906841 0.922596 0.937697 0.948413 0.962185 0.970919 0.972627 0.983580 1.015366 1.035462 1.051111 1.058602 1.080270 1.086173 1.098022 1.121830 1.128748 1.155310 1.195047 1.204346 1.216490 1.223833 1.229750 1.273095 1.280099 1.295408 1.336060 1.361618 1.394352 1.415936 1.453390 1.480819 1.523392 1.530646 5.072923 5.091600 5.101149 5.114873 5.184639 5.205743 7.386847 7.443861 22.304129 22.362528 22.381912 22.427121 22.448620 22.460947 22.559354 22.565215 22.599390 22.609583 22.638448 22.654431 22.665619 22.684554 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74108 1.22729 0.97841 1.00691 1.09785 0.83838 1.79753 1.78994 1.80741 0.21023 0.21161 0.20943 0.69757 0.59671 0.81402 0.51399 0.31012 0.86650 0.74108 1.22728 0.97856 1.00670 1.09802 0.84587 1.79156 1.79664 1.80661 0.21123 0.21039 0.20963 0.61946 0.68500 0.80265 0.32007 0.50369 0.85573 1.15908 0.83110 0.81916 0.77469 0.95794 1.04131 1.13614 0.07822 0.21782 0.45179 1.15911 0.83110 0.82179 0.75141 1.05439 0.93971 1.13688 0.24056 0.03101 0.44326 1.15949 0.83060 0.86297 0.70290 0.99279 1.04261 0.97172 0.03761 0.13273 0.33137 1.15963 0.83050 0.86734 0.76571 1.02582 0.99340 0.94491 0.12627 0.15751 0.33707 1.15961 0.83054 0.86149 0.77670 0.92792 1.08774 0.95452 0.00088 0.30714 0.35959 1.17439 0.81411 0.76605 0.31722 0.85605 0.90733 0.80809 -0.11131 -0.15866 0.20001 1.17436 0.81434 0.77513 0.20470 0.85806 0.85730 0.82777 0.01868 0.07370 0.16601 1.17443 0.81419 0.77035 0.45937 0.85680 0.86217 0.82890 0.10914 0.03871 0.23335 1.17435 0.81410 0.74823 0.55673 0.90584 0.93138 0.78771 0.07161 0.19215 0.26111 1.17435 0.81406 0.75357 0.54514 0.96966 0.89396 0.76163 0.12152 0.05375 0.23612 1.17444 0.81418 0.77343 0.24366 0.92450 0.82643 0.80419 -0.16074 -0.06390 0.19897 1.17444 0.81417 0.76997 0.50225 0.89089 0.83259 0.82368 0.09887 0.10433 0.24748 1.17442 0.81415 0.75615 0.51473 0.93097 0.91722 0.75597 0.10869 -0.01838 0.24533 1.17442 0.81411 0.75528 0.53568 0.91268 0.94047 0.74862 -0.05454 0.14397 0.24857 1.17438 0.81417 0.74423 0.69549 0.82870 0.92400 0.86239 0.06593 0.26655 0.32077 1.17443 0.81419 0.77180 0.23958 0.85341 0.89975 0.80409 -0.16866 -0.06726 0.19953 1.17440 0.81419 0.75386 0.52968 0.92763 0.91414 0.76514 0.09668 0.02991 0.25069 1.17418 0.81433 0.72530 0.71708 0.87593 0.92562 0.93536 0.16311 0.21111 0.22026 1.17437 0.81419 0.74308 0.69679 0.85515 0.90715 0.85578 0.21722 0.12056 0.32552 1.17419 0.81433 0.72502 0.71531 0.88974 0.91202 0.93368 0.17398 0.20677 0.22232 0.46005 0.13651 0.43601 0.13856 0.51570 0.25491 0.50584 0.17781 0.51618 0.25980 0.51593 0.25967 0.50619 0.21555 0.51586 0.25689 0.50622 0.25214 0.50955 0.25961 0.50625 0.25242 0.50725 0.21874 0.50985 0.26038 0.50670 0.25442 0.50670 0.25432 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 36 37 S S N N N N N C C 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 0.285015 0.289813 -0.467257 -0.409215 -0.064784 -0.208143 -0.266129 0.426708 0.229953 -0.147420 -0.443198 -0.323776 0.464827 -0.258670 -0.199245 -0.219268 -0.696592 0.479134 -0.256308 -0.762268 -0.709791 -0.767357 0.403441 0.425428 0.229393 0.316345 0.224021 0.224405 0.278263 0.227250 0.241634 0.230835 0.241326 0.274007 0.229769 0.238874 0.238980 0.00000 1.76447758e-01 -1.37185822e+00 -6.34223749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4485 -3.4869 -0.1612 3.5193 -121.2035 -126.2582 -151.1973 5.3415 1.9066 1.0606 11.6828 6.6281 -18.3110 5.3415 1.9066 1.0606 -63.5305 -68.4237 -58.1208 -54.9421 27.1059 -13.8514 -27.2118 -2.2226 -20.9773 0.8032 -6234.9815 -5398.8218 -232.7718 -11.7967 -131.7563 -130.8481 -109.9149 -217.9253 -158.4791 -1996.3237 -1322.1868 -1140.5841 -26.6755 -55.5711 -31.6618 0 -1649.2081796 9.178E-9 6.932E-5 8.6859009,4.9278455,-13.6137464,3.971295,1.4175308,0.7885469 C01 [X(C15H15N5S2)] 0.1764478 -1.3718582 -0.0634224 @ -0.000165695 -0.000013227 0.000147267 -0.000013155 -0.000212908 -0.000132009 0.000016325 -0.000026642 -0.000025345 -0.000327298 -0.000084116 0.000005566 0.000034088 0.000067255 -0.000011821 -0.000079020 -0.000018562 -0.000022443 0.000085439 -0.000049899 -0.000001051 -0.000018049 0.000055346 0.000006798 0.000032992 -0.000166797 -0.000027158 0.000059913 -0.000003341 -0.000068215 -0.000005286 -0.000006425 0.000016656 -0.000013249 -0.000021327 0.000001461 0.000005212 -0.000048487 0.000059954 -0.000009127 0.000239954 0.000130625 0.000017143 0.000012975 -0.000014209 -0.000014400 -0.000014497 -0.000009794 0.000129157 0.000069992 -0.000101551 0.000047424 0.000065292 -0.000060375 0.000015819 -0.000008687 0.000007471 0.000026096 0.000017352 0.000025355 -0.000028173 0.000010090 0.000117318 -0.000023607 0.000012612 -0.000018682 0.000025454 0.000006479 0.000032594 0.000266879 0.000123598 -0.000057443 -0.000006042 0.000011874 -0.000001231 -0.000009537 0.000008320 0.000003961 0.000008217 0.000006855 -0.000000718 -0.000002474 -0.000010879 0.000005863 -0.000031276 0.000023990 -0.000030715 0.000007036 -0.000008179 0.000007376 0.000001705 0.000014989 0.000021352 -0.000009279 0.000006345 -0.000021260 -0.000006977 -0.000024527 0.000006264 -0.000023322 -0.000027113 0.000004983 -0.000000897 -0.000014050 -0.000000260 0.000003395 0.000008504 -0.000006267 0.000004570 -0.000002158 0.000009686 314.3239999999998 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297129 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15N5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.3239999999998 0 1 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27610.inp" -scrdir="/scratch/" chk=000297129-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 000297129 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 32 32 14 14 14 14 14 12 12 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000347 0.000075 0.027551 0.008619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.055376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.2877592754 266 612 266 86 86 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 37 37 37 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 0 0 314.3239999999998 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.983413 0.000000 4.681943 5.156135 0.000000 2.795773 4.596171 2.368367 0.000000 5.166576 2.770822 2.390331 2.391188 0.000000 2.673169 6.895447 2.696659 2.412574 4.335020 0.000000 4.437732 2.666135 4.269355 2.584512 2.445661 4.985858 0.000000 6.086363 5.563614 1.419567 3.745664 3.022619 3.906271 5.299797 0.000000 4.159016 4.038381 1.371766 1.413974 1.343867 2.998813 2.897635 2.529735 0.000000 1.836720 5.966762 2.847583 1.374597 3.687436 1.336122 3.798977 4.249644 2.491422 0.000000 6.680729 6.986864 2.412199 4.743244 4.420786 4.168345 6.608729 1.424095 3.741005 4.895499 0.000000 7.112177 4.965393 2.512896 4.501752 2.958142 5.185872 5.403476 1.420897 3.106654 5.303324 2.457953 0.000000 2.651060 8.189433 4.072620 3.609594 5.710094 1.408268 6.082174 5.189337 4.385885 2.285142 5.212653 6.524095 0.000000 5.224903 1.835853 3.632988 2.760389 1.362501 5.082857 1.355828 4.383934 2.357037 4.131143 5.775267 4.235166 6.358222 0.000000 8.088869 7.760395 3.717037 6.081543 5.424985 5.560631 7.754039 2.457483 4.969081 6.300554 1.408141 2.836602 6.542599 6.784175 0.000000 8.445378 6.017271 3.777041 5.894236 4.322011 6.351278 6.762575 2.445020 4.510437 6.618252 2.814718 1.411667 7.619643 5.539945 2.439692 0.000000 1.807574 8.390664 4.991972 3.854576 6.191215 2.351051 6.006429 6.253851 4.961056 2.504664 6.460638 7.502601 1.381986 6.567126 7.825420 8.698455 0.000000 5.413237 2.647145 5.645050 3.951054 3.627487 6.323079 1.402424 6.600088 4.275509 5.080870 7.946179 6.541470 7.340011 2.306541 9.037174 7.839208 7.108884 0.000000 8.887644 7.350243 4.259037 6.577212 5.394833 6.523614 7.830221 2.842341 5.290035 7.055762 2.448832 2.462511 7.643789 6.694702 1.415324 1.413759 8.854920 8.999863 0.000000 4.125345 9.395806 4.780461 4.911222 6.773890 2.511004 7.459687 5.603383 5.430413 3.679911 5.230132 7.015417 1.505184 7.590998 6.396825 7.911351 2.574885 8.760557 7.661804 0.000000 6.693471 1.800960 6.148861 4.880580 3.851814 7.293136 2.345929 6.861971 4.840086 6.140362 8.270280 6.510666 8.425095 2.519960 9.206980 7.676602 8.328227 1.384654 8.954471 9.785635 0.000000 5.337504 4.120899 6.698408 4.663257 4.942039 6.843138 2.511970 7.799765 5.340282 5.519122 9.079282 7.896907 7.638337 3.704749 10.256697 9.234135 7.134194 1.506017 10.335656 9.124960 2.575454 0.000000 4.140034 6.032645 1.049552 2.426958 3.271855 1.790138 4.770003 2.116368 2.024751 2.347710 2.548350 3.425996 3.098120 4.381393 3.954826 4.561274 4.139545 6.172193 4.786407 3.731403 6.847893 7.053469 0.000000 2.967526 4.025275 3.283630 1.078267 2.472578 3.386805 1.643568 4.573458 2.056712 2.159086 5.694400 5.101691 4.439687 2.259871 6.985548 6.513355 4.406875 2.937375 7.345876 5.831496 3.989094 3.585110 3.485997 0.000000 6.203356 7.614756 2.608120 4.689060 4.913770 3.562999 6.864617 2.184575 3.973421 4.527392 1.097206 3.450201 4.404842 6.216767 2.176181 3.911920 5.725290 8.248727 3.443176 4.230690 8.736708 9.249925 2.278763 5.725741 0.000000 6.992542 3.901694 2.760410 4.238196 2.238310 5.425494 4.631960 2.170415 2.836399 5.268999 3.440929 1.090816 6.820235 3.366447 3.927302 2.190796 7.641324 5.655893 3.457597 7.513330 5.503432 7.070166 3.794067 4.625062 4.343076 0.000000 8.680898 8.846161 4.580560 6.905254 6.457197 6.058085 8.736209 3.446838 5.896049 6.956211 2.168817 3.932336 6.863136 7.819548 1.095756 3.436617 8.205730 10.046778 2.182569 6.474397 10.266848 11.223830 4.626228 7.863213 2.497973 5.022993 0.000000 9.270342 5.959649 4.670595 6.613867 4.752198 7.316466 7.123661 3.433442 5.201980 7.467363 3.910719 2.165334 8.621814 5.820585 3.434743 1.096011 9.649237 8.061946 2.177584 8.976284 7.710001 9.516224 5.535190 7.109095 5.007916 2.513940 4.346019 0.000000 2.527204 9.382538 6.067586 4.899236 7.257395 3.400194 6.922405 7.305530 6.042258 3.571144 7.433248 8.574684 2.229644 7.573175 8.771571 9.750220 1.087154 7.939939 9.852927 2.972800 9.209229 7.808303 5.189197 5.367410 6.632816 8.727885 9.078972 10.714557 0.000000 9.973712 8.197256 5.354067 7.670239 6.410614 7.576474 8.854781 3.937593 6.372477 8.144137 3.441991 3.453505 8.654455 7.679486 2.183831 2.183912 9.893755 9.985338 1.095256 8.577226 9.859583 11.350394 5.859339 8.426099 4.348874 4.363939 2.519727 2.514767 10.874823 0.000000 4.699231 9.496397 4.726255 5.160645 6.828626 2.822645 7.711415 5.394364 5.510660 4.047758 4.891143 6.798940 2.158528 7.731821 5.974542 7.602513 3.286545 9.038879 7.265249 1.105253 9.997118 9.492381 3.708722 6.124954 3.873356 7.371416 5.986568 8.675184 3.723679 8.139684 0.000000 4.482939 10.317818 5.850659 5.760717 7.759574 3.433389 8.243429 6.704334 6.417454 4.447267 6.311378 8.115028 2.162141 8.494036 7.441716 9.010076 2.719055 9.488894 8.731560 1.101841 10.586992 9.712685 4.804862 6.600369 5.290926 8.595721 7.451128 10.076894 2.686690 9.625376 1.790185 0.000000 4.704663 9.485428 4.705847 5.151684 6.813576 2.812234 7.707085 5.370365 5.495509 4.042309 4.863293 6.776127 2.158375 7.721729 5.946463 7.577971 3.294957 9.037516 7.238656 1.105147 9.992932 9.496668 3.688156 6.119400 3.842996 7.351062 5.957790 8.651492 3.737417 8.112976 1.782797 1.790352 0.000000 7.638798 2.528213 7.220328 5.953417 4.895473 8.365123 3.392855 7.883814 5.922072 7.191267 9.300190 7.443329 9.472852 3.587377 10.189413 8.540741 9.318370 2.227009 9.859053 10.850124 1.087417 2.962539 7.933311 5.033273 9.798569 6.402152 11.260599 8.477006 10.164731 10.722600 11.068658 11.632861 11.065606 0.000000 6.405016 4.473119 7.687464 5.731839 5.781247 7.941308 3.431057 8.722594 6.318526 6.619483 10.039726 8.702998 8.738181 4.468043 11.171035 9.995981 8.208066 2.161541 11.161000 10.226286 2.715085 1.102156 8.098207 4.654626 10.264755 7.809281 12.164206 10.185946 8.848960 12.146105 10.589927 10.805137 10.594322 2.669784 0.000000 4.948240 4.701777 6.744739 4.607240 5.197508 6.632315 2.822864 7.914611 5.429355 5.311076 9.135341 8.125861 7.324973 4.073390 10.357699 9.485864 6.734473 2.161339 10.524496 8.815761 3.294724 1.105428 7.001894 3.570128 9.227239 7.364992 11.288666 9.834029 7.349842 11.558431 9.302707 9.344609 9.136778 3.723612 1.790016 0.000000 4.956385 4.700831 6.743595 4.611115 5.197641 6.634078 2.825028 7.911401 5.430054 5.315103 9.131788 8.121400 7.327691 4.073846 10.352844 9.480159 6.740174 2.161216 10.518672 8.816474 3.292168 1.105444 7.001248 3.576056 9.224749 7.360867 11.283727 9.827615 7.356536 11.551899 9.128619 9.348726 9.307329 3.719788 1.790008 1.782494 0.000000 C15H15N5S2 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 0 0 314.3239999999998 AuxInfo=1/0/N:20,22,19,15,16,11,12,17,21,13,18,8,9,10,14,6,7,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.2/rA:37SSNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4s5;s1s4s6;s8;s8;s6;s2s5s7;s11;s12;s1s13;s7;s15s16;s13;s2s18;s18;s3;s4;s11;s12;s15;s16;s17;s19;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248425 0.1927210 0.1039102 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= 14535 NPrTT= 72895 LenC2= 12078 LenP2D= 36927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1648.77034460753 -1648.67780782113 0.092536786402 -1649.07349460949 -0.395686788359 -1649.04298137671 0.030513232780 -1649.20035229939 -0.157370922684 -1649.20676945945 -0.006417160061 -1649.20769535983 -0.000925900375 -1649.20801677124 -0.000321411418 -1649.20803600346 -0.000019232218 -1649.20817571568 -0.000139712223 -1649.20817520820 0.000000507483 -1649.20817600892 -0.000000800720 -1649.20817616875 -0.000000159827 -1649.20817620635 -0.000000037599 -1649.20817620767 -0.000000001321 -1649.20817620784 -0.000000000168 -1649.20817620790 -0.000000000069 -1649.20817620785 0.000000000051 -1649.20817621 18 1.643058537355e+03 -7.720500334953e+03 2.505945862115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061432. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D+03 2.72D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.10D+02 3.78D+00. 111 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.83D+00 1.70D-01. 111 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.09D-03 6.66D-03. 93 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 7.65D-07 7.67D-05. 22 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.29D-11 6.74D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.36D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.751 3.172 336.851 -0.037 0.042 94.425 762.022 -9.843 664.253 -0.149 0.137 145.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3433.900S 2018-04-21T19:21:24.000+02:00 -88.13411 -88.11495 -14.04765 -14.03726 -14.01962 -14.00655 -13.99689 -10.02933 -10.01649 -9.99280 -9.96026 -9.95159 -9.94761 -9.93858 -9.92429 -9.90934 -9.90578 -9.90526 -9.90159 -9.90074 -9.89974 -9.89359 -7.73541 -7.71631 -5.75743 -5.75310 -5.74639 -5.73800 -5.73388 -5.72773 -0.94937 -0.90794 -0.88772 -0.85057 -0.82818 -0.76717 -0.74417 -0.72798 -0.71622 -0.70238 -0.67937 -0.67201 -0.64037 -0.62179 -0.59192 -0.57775 -0.56732 -0.54345 -0.53659 -0.52359 -0.50454 -0.47540 -0.47211 -0.46283 -0.44989 -0.43136 -0.42172 -0.41267 -0.39841 -0.39835 -0.39298 -0.38670 -0.38401 -0.38176 -0.37305 -0.36893 -0.36353 -0.36091 -0.35464 -0.35012 -0.33232 -0.32363 -0.31733 -0.31592 -0.30037 -0.28610 -0.27279 -0.25971 -0.25640 -0.24866 -0.24602 -0.22810 -0.22293 -0.22142 -0.19400 -0.17710 -0.08442 -0.04614 -0.03395 -0.03293 -0.02341 -0.00666 -0.00378 0.00958 0.02452 0.04969 0.05047 0.08454 0.09820 0.10039 0.10575 0.10978 0.11479 0.12497 0.12868 0.13391 0.13769 0.14094 0.14744 0.15013 0.15382 0.15857 0.16557 0.16937 0.17392 0.18199 0.18937 0.20073 0.20716 0.22271 0.23023 0.23639 0.23758 0.24234 0.24772 0.25033 0.25090 0.25564 0.26622 0.27536 0.28191 0.28542 0.28834 0.29103 0.29620 0.30138 0.31323 0.31861 0.32100 0.32983 0.33459 0.33656 0.34400 0.34438 0.35252 0.35766 0.36352 0.37067 0.37142 0.37809 0.38684 0.39020 0.39314 0.39562 0.40552 0.40863 0.41400 0.41588 0.41738 0.42427 0.44049 0.44235 0.44563 0.45095 0.46124 0.48356 0.48388 0.48680 0.49944 0.50290 0.51337 0.53054 0.53816 0.55290 0.55416 0.56616 0.57045 0.58424 0.58766 0.61148 0.61878 0.63034 0.63435 0.64143 0.65437 0.66185 0.66809 0.68067 0.69100 0.69847 0.71159 0.73083 0.77390 0.78834 0.80003 0.80790 0.83807 0.84656 0.85527 0.87670 0.89426 0.90457 0.90685 0.92262 0.93770 0.94837 0.96217 0.97093 0.97263 0.98355 1.01536 1.03547 1.05110 1.05860 1.08026 1.08616 1.09803 1.12183 1.12874 1.15534 1.19504 1.20433 1.21647 1.22383 1.22975 1.27312 1.28006 1.29541 1.33607 1.36164 1.39432 1.41595 1.45340 1.48081 1.52340 1.53063 5.07289 5.09160 5.10114 5.11488 5.18463 5.20573 7.38684 7.44386 22.30413 22.36252 22.38191 22.42712 22.44862 22.46095 22.55936 22.56522 22.59939 22.60958 22.63845 22.65443 22.66562 22.68456 22.77733 31.47567 31.50780 31.52899 31.54768 31.55251 191.63964 191.70567 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 36 37 S S N N N N N C C 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 0.285106 0.289790 -0.467551 -0.409274 -0.064904 -0.208223 -0.266223 0.426944 0.230357 -0.147355 -0.443239 -0.323912 0.464796 -0.258504 -0.199312 -0.219241 -0.696654 0.479184 -0.256309 -0.762261 -0.709841 -0.767394 0.403457 0.425458 0.229385 0.316339 0.224046 0.224384 0.278284 0.227244 0.241631 0.230836 0.241321 0.273998 0.229776 0.238874 0.238986 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 17 18 19 20 21 22 S S N N N N N C C C C C C C C C C C C C C C 0.285106 0.289790 -0.064094 0.016184 -0.064904 -0.208223 -0.266223 0.426944 0.230357 -0.147355 -0.213854 -0.007572 0.464796 -0.258504 0.024733 0.005142 -0.418369 0.479184 -0.029065 -0.048473 -0.435843 -0.059757 0.00000 -2.47012973e-01 1.36222184e+00 7.82572088e-03 3.89750673e+02 3.17207685e+00 3.36851326e+02 -3.65766689e-02 4.16754269e-02 9.44248839e+01 -1.5813 -0.0021 -0.0017 -0.0011 5.1076 5.2262 33.1329 36.3818 43.7263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0790 36.3510 43.7195 45.6544 64.7606 66.6514 123.2492 125.8784 138.9425 144.6878 156.2487 204.3362 218.8780 224.1915 225.9308 250.0741 263.5162 295.9165 310.0207 348.1466 351.4845 408.8510 449.1945 499.3019 511.9231 529.8208 532.3441 539.7727 558.4668 579.0982 614.7528 627.9761 630.2499 641.3961 669.2235 670.0148 697.3380 728.6412 728.7004 750.5768 766.8886 772.4664 798.1475 809.6349 839.8318 842.2644 917.6364 940.2929 952.5505 976.2136 984.9375 986.7055 996.9250 1000.5249 1003.0514 1004.0988 1027.3884 1045.9689 1048.6126 1056.4757 1086.1087 1119.0987 1134.3169 1170.6402 1173.7289 1186.3313 1199.1217 1267.9066 1292.3204 1312.9077 1320.0510 1332.8475 1387.0089 1401.4013 1402.7915 1438.0554 1451.6986 1460.1299 1461.5636 1463.9989 1465.1128 1483.4741 1492.2940 1532.4857 1544.5323 1554.7016 1580.4680 1613.2081 1654.3613 1688.4036 2623.2904 2986.0680 2988.4315 3042.6377 3067.2426 3070.2425 3103.4258 3107.0235 3117.0492 3130.4248 3143.0553 3163.7736 3191.8734 3242.0902 3247.7126 4.5399 4.8646 6.3026 4.9070 5.2526 6.0003 2.0387 2.4002 1.3522 1.7901 4.5557 5.3567 8.3668 3.9876 3.6646 6.0358 5.0667 6.4861 6.5688 3.6110 3.7101 2.9419 9.8000 7.8518 3.1640 8.1578 7.4517 4.8341 4.6786 6.3875 6.4614 7.3544 5.6327 6.4317 7.9776 8.1964 1.9350 1.2521 1.2666 6.1779 1.7060 5.8686 5.0563 6.4415 5.8122 1.2627 1.3646 7.0961 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