Gaussian 09 GINC-KIMIK2033 CBGUSER 000036141 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.17069999999995 1 1 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5303.inp" -scrdir="/scratch/" chk=000036141.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036141 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 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 9 10 5 6 7 8 4 10 11 29 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 30 31 32 1.8183 1.7517 1.5219 1.5219 1.5219 1.5219 1.3499 1.2911 1.453 1.0197 1.5199 1.0969 1.097 1.0939 1.0951 1.0929 1.0941 1.094 1.094 1.0939 1.0924 1.0949 1.0924 1.0925 1.1052 1.5193 1.0963 1.096 1.0952 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 4 3 3 11 2 2 2 9 9 13 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 5 5 24 1 1 3 4 4 4 12 12 27 11 11 11 30 30 31 1 2 2 2 2 2 2 3 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 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 10 11 29 29 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 3 26 26 12 27 28 27 28 28 30 31 32 31 32 32 98.9509 109.4751 109.4605 109.4747 109.4776 109.4685 109.471 112.9404 115.6351 112.5062 110.5452 110.3639 107.4473 107.224 111.7537 111.1975 108.6739 108.8142 107.9088 110.191 109.8337 111.5751 108.4477 108.387 108.6723 108.4315 110.3737 110.5572 110.3523 108.7524 110.1837 107.955 111.2454 109.9228 108.7231 112.165 105.5954 106.3048 111.9565 111.8212 108.635 118.4761 118.0205 123.5031 111.1816 109.8908 109.9753 108.6585 109.4926 107.5599 111.1914 111.1573 110.2082 108.2473 107.9443 107.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 4 4 3 3 3 29 29 29 2 2 2 13 13 13 14 14 14 4 4 4 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 9 9 9 10 10 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 4 4 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 24 25 3 26 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 29 1 26 12 27 28 12 27 28 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 32 -179.4004 58.3996 -56.8967 -179.9967 0.1615 56.6734 178.7496 -64.5829 176.677 -61.2468 55.4207 -63.3278 58.7485 175.416 49.606 168.7362 -73.0236 -70.3871 48.7431 166.9832 169.6109 -71.2589 46.9813 59.5002 179.4729 -60.5541 179.5023 -60.525 59.4479 -60.4973 59.4754 179.4484 -51.7373 70.4383 -170.9658 -171.7425 -49.5668 69.029 68.2516 -169.5728 -50.977 -156.8919 -28.5624 179.7474 -0.4201 -172.5008 -52.1642 66.0581 58.208 178.5446 -63.2331 -179.5564 -61.0518 61.1253 60.9417 179.4463 -58.3766 -60.6931 57.8115 179.9886 -60.8313 59.8425 179.5106 178.1062 -61.22 58.4482 60.8914 -178.4348 -58.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 5859 LenP2D= 18636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.69D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00142 0.00233 0.00274 0.00396 0.00478 0.00518 0.00668 0.00934 0.01865 0.02331 0.02878 0.03664 0.04386 0.04554 0.04823 0.04990 0.05116 0.05398 0.05559 0.05623 0.05700 0.05755 0.05767 0.05777 0.05798 0.05801 0.05841 0.06002 0.06404 0.08762 0.09045 0.11055 0.12353 0.12557 0.13344 0.13790 0.14695 0.14915 0.15693 0.15960 0.15982 0.16003 0.16009 0.16012 0.16026 0.16035 0.16077 0.16106 0.16175 0.16312 0.16651 0.20180 0.21554 0.21767 0.22598 0.23106 0.24552 0.28713 0.29836 0.30057 0.30198 0.30536 0.30953 0.31669 0.33154 0.33500 0.33944 0.34100 0.34145 0.34181 0.34229 0.34244 0.34251 0.34324 0.34336 0.34353 0.34361 0.34376 0.34410 0.34473 0.34512 0.34717 0.34914 0.36265 0.38174 0.45371 0.54926 0.64358 0.79380 RFO step: Lambda=-8.14751726D-08. 1 2 3 0.00180225 0.00000202 0.00000000 0.00000237 0.00000166 0.00000166 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 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 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 3.56291 3.46846 2.95020 2.88223 2.88833 2.88897 2.59520 2.47211 2.77839 1.94484 2.89669 2.08361 2.08553 2.08017 2.08076 2.07731 2.07974 2.08056 2.07998 2.07934 2.07680 2.08058 2.08064 2.08091 2.07937 2.90605 2.09206 2.10358 2.09003 2.08533 2.08474 1.72964 1.93435 1.87722 1.92544 1.90552 1.91817 1.90235 2.11091 2.06096 2.08909 2.05785 2.00796 1.84377 1.85301 1.90431 1.93751 1.91358 1.90429 1.90224 1.91058 1.91711 1.91832 1.91117 1.90212 1.90681 1.90479 1.91817 1.91479 1.91700 1.89913 1.91141 1.89791 1.90913 1.93227 1.91381 1.88332 1.83548 1.84862 1.98674 1.96245 1.93637 2.13072 1.94689 2.20471 1.92301 1.88389 1.94128 1.91820 1.91515 1.88158 1.94595 1.93786 1.92137 1.89323 1.87360 1.88975 -1.39650 2.76021 0.70866 0.12119 -2.97818 1.08703 -3.09474 -1.06323 -3.11439 -1.01297 1.01854 -1.04153 1.05989 3.09140 1.01532 3.10870 -1.08457 -1.04936 1.04402 3.13394 -3.13507 -1.04169 1.04823 1.07968 -3.10739 -1.01110 -3.10340 -1.00730 1.08899 -1.00794 1.08817 -3.09873 -0.83581 1.25024 -2.94193 -2.97390 -0.88784 1.20317 1.22165 -2.97548 -0.88447 -2.90767 -0.18137 -3.04406 0.04879 -2.99343 -0.89874 1.16200 0.55595 2.65064 -1.57180 3.02643 -1.22672 0.99415 0.95858 2.98861 -1.07370 -1.15220 0.87784 3.09871 -1.07348 1.03983 3.13226 3.13588 -1.03400 1.05843 1.06968 -3.10020 -1.00776 -0.00002 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-0.00004 -0.00007 0.00005 0.00005 0.00006 -0.00004 0.00045 0.00030 0.00049 0.00062 0.00057 -0.00016 -0.00040 -0.00028 -0.00021 -0.00046 -0.00033 -0.00017 -0.00042 -0.00030 -0.00243 -0.00241 -0.00238 -0.00240 -0.00238 -0.00235 -0.00238 -0.00236 -0.00233 -0.00195 -0.00196 -0.00195 -0.00192 -0.00193 -0.00192 -0.00198 -0.00199 -0.00198 -0.00170 -0.00175 -0.00169 -0.00178 -0.00183 -0.00178 -0.00170 -0.00175 -0.00170 0.00024 -0.00105 0.00025 0.00030 -0.00080 -0.00080 -0.00083 0.00051 0.00051 0.00048 0.00084 0.00081 0.00095 0.00086 0.00083 0.00097 0.00098 0.00094 0.00109 -0.00080 -0.00081 -0.00087 -0.00073 -0.00074 -0.00080 -0.00080 -0.00081 -0.00088 -0.00008 -0.00004 0.00007 -0.00002 0.00005 -0.00009 -0.00020 0.00007 0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00010 -0.00008 0.00002 -0.00006 0.00005 0.00014 0.00002 0.00019 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-0.00218 -0.00239 -0.00255 -0.00245 -0.00235 -0.00251 -0.00241 -0.00229 -0.00245 -0.00235 -0.00030 -0.00069 0.00037 0.00016 -0.00203 -0.00198 -0.00190 -0.00163 -0.00159 -0.00150 0.00111 0.00118 0.00125 0.00120 0.00127 0.00134 0.00117 0.00124 0.00131 -0.00059 -0.00055 -0.00071 -0.00066 -0.00062 -0.00078 -0.00078 -0.00074 -0.00090 3.56296 3.46855 2.95014 2.88228 2.88839 2.88884 2.59524 2.47210 2.77846 1.94477 2.89664 2.08357 2.08552 2.08016 2.08074 2.07730 2.07973 2.08054 2.07996 2.07932 2.07679 2.08056 2.08059 2.08092 2.07934 2.90602 2.09204 2.10355 2.08999 2.08534 2.08472 1.72963 1.93440 1.87729 1.92538 1.90547 1.91807 1.90243 2.11108 2.06081 2.08905 2.05789 2.00794 1.84383 1.85304 1.90409 1.93757 1.91369 1.90422 1.90217 1.91065 1.91719 1.91829 1.91118 1.90212 1.90685 1.90478 1.91816 1.91475 1.91701 1.89916 1.91138 1.89795 1.90900 1.93228 1.91389 1.88342 1.83548 1.84849 1.98673 1.96236 1.93648 2.13057 1.94682 2.20492 1.92296 1.88397 1.94116 1.91823 1.91514 1.88167 1.94592 1.93782 1.92142 1.89330 1.87369 1.88961 -1.39639 2.76028 0.70865 0.12132 -2.97788 1.08719 -3.09482 -1.06315 -3.11421 -1.01304 1.01864 -1.04124 1.05993 3.09160 1.01251 3.10591 -1.08735 -1.05225 1.04115 3.13108 -3.13797 -1.04457 1.04535 1.07747 -3.10959 -1.01326 -3.10554 -1.00942 1.08690 -1.01017 1.08595 -3.10091 -0.83821 1.24769 -2.94438 -2.97625 -0.89035 1.20076 1.21936 -2.97793 -0.88682 -2.90797 -0.18205 -3.04369 0.04895 -2.99546 -0.90072 1.16011 0.55432 2.64906 -1.57330 3.02754 -1.22555 0.99540 0.95978 2.98988 -1.07236 -1.15102 0.87908 3.10002 -1.07406 1.03928 3.13155 3.13522 -1.03463 1.05765 1.06890 -3.10094 -1.00866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.006406 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466381e-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 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 9 10 5 6 7 8 4 10 11 29 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 30 31 32 1.8854 1.8354 1.5612 1.5252 1.5284 1.5288 1.3733 1.3082 1.4703 1.0292 1.5329 1.1026 1.1036 1.1008 1.1011 1.0993 1.1006 1.101 1.1007 1.1003 1.099 1.101 1.101 1.1012 1.1004 1.5378 1.1071 1.1132 1.106 1.1035 1.1032 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 5 5 5 6 6 7 4 3 3 11 2 2 2 9 9 13 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 5 5 24 1 1 3 4 4 4 12 12 27 11 11 11 30 30 31 1 2 2 2 2 2 2 3 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 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 10 11 29 29 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 3 26 26 12 27 28 27 28 28 30 31 32 31 32 32 99.1009 110.8301 107.557 110.3194 109.178 109.9028 108.9968 120.9462 118.0846 119.696 117.906 115.0477 105.64 106.1695 109.1088 111.0114 109.6402 109.1077 108.9901 109.4683 109.8424 109.9118 109.5021 108.9834 109.2524 109.1363 109.903 109.7093 109.8358 108.8122 109.5155 108.7424 109.3852 110.7108 109.6532 107.9061 105.165 105.9183 113.8316 112.4401 110.9458 122.0812 111.5484 126.3205 110.1805 107.9391 111.227 109.9049 109.7302 107.8066 111.4948 111.0313 110.0862 108.4742 107.3496 108.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 10 10 4 4 3 3 3 29 29 29 2 2 2 13 13 13 14 14 14 4 4 4 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 9 9 9 10 10 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 4 4 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 24 25 3 26 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 29 1 26 12 27 28 12 27 28 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 -80.0138 158.1486 40.6031 6.944 -170.637 62.2821 -177.3155 -60.9186 -178.4413 -58.0388 58.358 -59.6751 60.7273 177.1241 58.1733 178.1152 -62.1415 -60.1237 59.8181 179.5615 -179.626 -59.6842 60.0592 61.8613 -178.0406 -57.932 -177.812 -57.7138 62.3948 -57.7506 62.3475 -177.5439 -47.8885 71.6337 -168.5603 -170.3918 -50.8696 68.9364 69.9954 -170.4824 -50.6764 -166.5974 -10.3915 -174.4115 2.7957 -171.5107 -51.4939 66.5777 31.8538 151.8706 -90.0577 173.4017 -70.2861 56.9604 54.9227 171.2349 -61.5186 -66.0159 50.2963 177.5428 -61.5057 59.5776 179.4654 179.6726 -59.2441 60.6437 61.2883 -177.6284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.17069999999995 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142435 0.000000 2.625198 6.448721 0.000000 3.844450 7.332682 1.349936 0.000000 2.775183 1.521949 5.272860 6.314214 0.000000 4.586227 1.521900 6.592795 7.320327 2.485351 0.000000 5.257614 1.521887 7.735431 8.713536 2.485117 2.485339 0.000000 4.639578 1.521914 6.671101 7.413202 2.485356 2.485222 2.485249 0.000000 1.818322 2.497251 3.951478 4.877989 1.519883 2.896051 3.835944 2.966167 0.000000 1.751665 5.202567 1.291050 2.201763 4.116370 5.335978 6.538607 5.418572 2.713992 0.000000 4.967734 8.653726 2.372943 1.453030 7.568185 8.588423 9.995556 8.824008 6.181116 3.486271 0.000000 6.270388 9.698996 3.687091 2.452545 8.741998 9.546490 11.110760 9.723184 7.284045 4.642989 1.519323 0.000000 3.005284 2.126135 5.533496 6.643728 1.096852 3.422994 2.696081 2.675257 2.179182 4.474921 7.894709 9.095524 0.000000 2.994815 2.123319 5.529926 6.641554 1.096998 2.721804 2.643993 3.419946 2.172371 4.471882 7.775168 9.035019 1.782414 0.000000 4.510358 2.141651 6.550090 7.345857 2.622937 1.093923 2.794291 3.424558 3.090622 5.368783 8.507410 9.550291 3.644306 2.404868 0.000000 5.667396 2.130793 7.643179 8.313724 3.416939 1.095058 2.602110 2.789492 3.942653 6.377094 9.593654 10.489576 4.228900 3.638851 1.791284 0.000000 4.358586 2.158390 6.021173 6.593455 2.835983 1.092860 3.430730 2.625501 2.652971 4.758422 7.883355 8.731058 3.793136 3.258751 1.808379 1.775074 0.000000 5.347368 2.136255 7.880925 8.923987 2.694609 3.428382 1.094080 2.703106 4.119299 6.739469 10.210052 11.359481 2.440739 2.962334 3.762130 3.623157 4.258470 0.000000 6.190777 2.139896 8.576965 9.470863 3.430525 2.707762 1.094031 2.698918 4.628505 7.339155 10.786243 11.826258 3.684926 3.650806 3.180998 2.362161 3.637764 1.796479 0.000000 5.324506 2.136765 7.841831 8.875404 2.704046 2.695117 1.093992 3.428604 4.089705 6.699290 10.071540 11.256967 3.053373 2.395750 2.555913 2.882845 3.739620 1.798445 1.796174 0.000000 4.633775 2.140879 6.720202 7.540303 2.638206 3.426677 2.774699 1.093936 3.230954 5.543773 8.946086 9.887202 2.360537 3.628436 4.240509 3.791736 3.614913 2.540033 3.141574 3.752542 0.000000 4.376071 2.157968 6.068220 6.660445 2.813345 2.644041 3.434130 1.092403 2.695426 4.813073 8.092277 8.884611 3.159611 3.801117 3.615572 3.067915 2.313354 3.739275 3.647375 4.260624 1.804467 0.000000 5.708972 2.131269 7.703124 8.384253 3.420161 2.770390 2.619744 1.094871 3.988935 6.437719 9.802211 10.641282 3.622654 4.223816 3.784470 2.627443 3.008514 2.925352 2.367783 3.631816 1.792119 1.777620 0.000000 2.359607 2.775698 4.045550 4.806098 2.178319 2.556245 4.159230 3.391827 1.092429 2.806999 6.058543 7.092674 3.095192 2.524720 2.612468 3.612067 2.093159 4.683921 4.828594 4.287451 3.937047 2.980519 4.265622 0.000000 2.369626 2.774287 4.044844 4.801769 2.176669 3.284129 4.192769 2.636044 1.092456 2.803572 6.204810 7.162294 2.534434 3.089294 3.776552 4.198185 2.841745 4.376061 4.853676 4.686677 2.813650 2.093410 3.668295 1.774698 0.000000 2.471609 5.000475 2.112718 2.448506 4.199078 4.953137 6.449964 5.051359 2.682372 1.105223 3.841856 4.718638 4.688535 4.690061 5.128085 5.917836 4.197458 6.755042 7.121569 6.707264 5.324702 4.279215 5.986857 2.542031 2.526190 0.000000 5.140250 9.058858 2.610201 2.096936 7.861308 9.149405 10.334378 9.230646 6.561637 3.875392 1.096309 2.139160 8.056173 8.051691 9.056379 10.188053 8.520775 10.446035 11.186621 10.403366 9.233044 8.569502 10.252938 6.593981 6.595206 4.442838 0.000000 5.069410 8.720759 2.709238 2.097749 7.625854 8.531113 10.019845 9.063148 6.290891 3.728557 1.095994 2.149611 8.050452 7.689045 8.320151 9.538698 7.869017 10.309288 10.819649 9.983610 9.265230 8.375104 10.030481 6.038628 6.485543 4.120996 1.768648 0.000000 4.046503 7.090658 1.978898 1.019731 6.234643 6.895511 8.528040 7.157424 4.740505 2.316640 2.047228 2.657516 6.702721 6.580756 6.947479 7.835075 6.077614 8.848099 9.203522 8.701781 7.421811 6.328473 8.060594 4.473313 4.640955 2.125861 2.951624 2.421250 0.000000 6.462416 9.564800 4.036985 2.735777 8.739997 9.257842 11.014493 9.580864 7.247482 4.764812 2.170413 1.095168 9.202810 9.041636 9.277193 10.143159 8.377949 11.356408 11.657364 11.165962 9.857327 8.687016 10.434614 6.913575 7.114019 4.615063 3.062048 2.507252 2.510481 0.000000 6.504848 9.860917 3.960342 2.727689 8.932487 9.819273 11.287629 9.726135 7.470853 4.868967 2.170025 1.095217 9.193022 9.338718 9.931930 10.745099 8.982544 11.466000 11.985383 11.529390 9.812698 8.862098 10.635687 7.392457 7.201051 4.894332 2.496481 3.069266 3.020534 1.774833 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2.333461 3.391454 5.716795 5.528896 4.730798 2.831662 0.000000 5.190049 5.212525 2.439012 1.470258 4.861791 6.590422 5.627635 4.377821 4.978291 3.642866 0.000000 6.491057 6.713778 3.744195 2.467085 6.395257 8.071414 7.082249 5.769415 6.425636 4.799661 1.537813 0.000000 2.876463 2.140358 2.546818 3.650893 1.102601 3.456462 2.644408 2.720818 2.161474 2.907371 4.008198 5.533784 0.000000 3.011450 2.148219 4.051837 5.309311 1.103616 2.738446 2.655811 3.459951 2.186494 3.971269 5.791373 7.318872 1.803245 0.000000 4.945880 2.153404 5.880332 7.083811 2.750859 1.100777 2.714924 3.453569 3.434001 6.028599 7.287049 8.804292 3.724111 2.487510 0.000000 5.919346 2.152121 6.159106 7.166576 3.492408 1.101089 2.710697 2.723667 4.122216 6.640633 7.058607 8.482976 4.273528 3.726651 1.801924 0.000000 4.577671 2.156903 5.274746 6.430570 2.788617 1.099265 3.446761 2.733335 2.771037 5.529344 6.651752 8.096026 3.775934 3.128522 1.801197 1.796924 0.000000 5.241340 2.154464 4.510443 5.204113 2.719322 3.443041 1.100551 2.692761 4.151766 5.193419 4.882347 6.286767 2.399408 3.020890 3.728168 3.705222 4.282372 0.000000 6.226676 2.158245 5.820735 6.597761 3.459658 2.698163 1.100982 2.735524 4.744551 6.494543 6.209051 7.590088 3.664730 3.658563 3.034079 2.451947 3.707317 1.802322 0.000000 5.283514 2.156528 5.474975 6.451209 2.687716 2.735289 1.100680 3.445521 4.145628 5.822427 6.408650 7.886721 2.961279 2.376836 2.497341 3.087183 3.737706 1.799935 1.801686 0.000000 4.571336 2.152394 3.137845 3.711236 2.658435 3.443922 2.795236 1.100342 3.236873 4.168186 3.323226 4.732264 2.386076 3.662719 4.276547 3.759761 3.685249 2.546955 3.210571 3.765838 0.000000 4.564849 2.160431 3.896692 4.700845 2.864382 2.662237 3.441360 1.098993 2.833529 4.658678 4.605736 5.931789 3.227267 3.835054 3.688186 2.958319 2.432734 3.736563 3.686486 4.283568 1.794796 0.000000 5.824411 2.151975 4.876811 5.491494 3.478734 2.799535 2.632619 1.100994 4.133717 5.797196 4.987837 6.265413 3.654605 4.270185 3.780283 2.570205 3.187338 2.903734 2.415353 3.667948 1.811026 1.798297 0.000000 2.419328 3.002736 3.984806 5.309371 2.219408 2.941237 4.358293 3.621854 1.101027 3.749536 6.027422 7.453982 3.105369 2.526512 3.122918 3.970545 2.346573 4.832919 5.097122 4.470775 4.040887 3.213992 4.563849 0.000000 2.430265 2.881042 2.534219 3.720051 2.202468 3.488141 4.259953 2.761496 1.101169 2.762409 4.349635 5.723459 2.542692 3.116056 4.083805 4.333757 3.019312 4.400965 4.981051 4.744345 2.812933 2.264409 3.822914 1.814298 0.000000 2.462345 5.765997 2.151120 2.682455 4.422065 6.784216 6.541522 5.816163 3.835832 1.100356 4.119150 5.017214 3.900008 4.884476 7.039763 7.727042 6.577345 6.144699 7.530223 6.776020 5.201967 5.731115 6.872461 4.658964 3.788502 0.000000 5.248584 4.710923 2.651213 2.095219 4.615786 5.987267 5.268844 3.636677 4.670584 3.943025 1.107072 2.179387 3.941345 5.643691 6.799633 6.359399 5.989285 4.663988 5.726870 6.160091 2.660914 3.762416 4.171523 5.641642 3.900102 4.609413 0.000000 5.390767 4.971426 2.809751 2.141481 4.685985 6.445944 5.090233 4.305543 5.135775 3.960665 1.113169 2.181702 3.715491 5.512193 7.062408 6.877564 6.688797 4.205754 5.670813 5.830558 3.206110 4.787572 4.831883 6.212813 4.694734 4.480808 1.794012 0.000000 4.404827 6.119092 2.084597 1.029164 5.225597 7.410557 6.693176 5.649137 4.986551 2.572425 2.153416 2.615912 4.393070 5.981896 7.925003 8.123767 7.328823 6.018948 7.505632 7.231120 4.716951 5.700435 6.508434 6.006100 4.523550 2.477377 2.980524 2.729771 0.000000 6.746612 7.348476 4.095211 2.759030 6.870707 8.759979 7.617320 6.563719 6.944598 4.965069 2.198751 1.105994 5.923567 7.700346 9.404801 9.237207 8.827069 6.746977 8.203848 8.327384 5.493320 6.789313 7.111027 8.004965 6.353929 4.978145 3.109215 2.549124 2.518316 0.000000 6.643165 7.162550 3.995624 2.735780 6.817764 8.416362 7.721925 6.130578 6.608683 4.964362 2.191033 1.103509 6.062622 7.790475 9.198683 8.842701 8.300556 7.025369 8.223263 8.547548 5.178876 6.097890 6.660202 7.571026 5.792277 5.114100 2.527341 3.106426 2.810929 1.792885 0.000000 7.351005 7.006821 4.589534 3.422380 6.910147 8.365215 7.237686 5.954124 7.084435 5.736643 2.178806 1.103199 6.056155 7.846978 9.146912 8.645809 8.464730 6.410624 7.606436 8.111201 4.931645 6.201978 6.264932 8.100765 6.366111 6.042821 2.521945 2.503593 3.680210 1.779876 1.788365 0.000000 0.8458258 0.4464803 0.3179814 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 6278 LenP2D= 20276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -877.860426465449 -877.905060773918 -0.044634308469 -878.049805138310 -0.144744364392 -878.032482853443 0.017322284867 -878.104470017164 -0.071987163721 -878.107099761695 -0.002629744531 -878.107256588818 -0.000156827123 -878.107278628595 -0.000022039777 -878.107279632959 -0.000001004364 -878.107475641458 -0.000196008499 -878.107475884330 -0.000000242872 -878.107475858165 0.000000026165 -878.107475908338 -0.000000050173 -878.107475919028 -0.000000010690 -878.107475919372 -0.000000000344 -878.107475919419 -0.000000000047 -878.107475919450 -0.000000000031 -878.107475919 17 8.754552339953e+02 -3.673281503845e+03 1.106344751360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81600827e+00 1.69931240e+00 -4.25504498e-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 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012173215 -0.048724268 -0.002090872 -0.000496926 0.006816065 0.000740030 -0.007528845 -0.012132845 0.003742159 0.026337920 0.009987748 -0.000671869 0.008541574 -0.003291051 -0.001203096 -0.008636675 0.003407047 0.000320351 0.003601285 0.000794279 0.000614584 -0.007675549 0.002674696 -0.000761798 -0.000159900 0.013758864 0.001334624 -0.007956820 0.011350853 -0.000084243 0.016333886 -0.007515364 0.001041522 0.001186210 0.003205724 0.002352244 0.000242314 -0.003125116 0.003545263 0.000151678 -0.002931214 -0.003973726 0.001594428 -0.000718349 -0.004008251 -0.003548436 0.002469478 -0.001583701 0.002926003 0.000369818 -0.000889295 -0.001973627 -0.003527032 0.002343221 -0.003949062 0.001591653 -0.000009446 -0.001554934 -0.002870004 -0.003315444 0.000720547 -0.001629675 0.003955973 0.003197255 0.000473888 0.001292387 -0.003518026 0.002541009 0.001706071 -0.002888133 0.005163558 -0.005036857 -0.002469722 0.004556509 0.006109687 -0.002882674 0.000839444 -0.000758906 -0.003395607 -0.004725597 0.002180095 0.001133843 -0.004006008 -0.010328148 0.000050899 0.017816296 0.003664547 -0.000092365 0.007568671 -0.003017448 0.000119570 0.000859299 0.005464265 0.004763105 -0.001048374 -0.002673925 0.048724268 0.007589148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.144162006743 -878.144191064194 -0.000029057450 -878.144190968262 0.000000095931 -878.144191120024 -0.000000151762 -878.144191136704 -0.000000016680 -878.144191145146 -0.000000008441 -878.144191145307 -0.000000000162 -878.144191145321 -0.000000000013 -878.144191145 8 8.746221575260e+02 -3.748187329000e+03 1.144267725782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.67140 -1.01548 0.99302 0.16540 0.17305 0.13075 -0.05274 -0.04914 0.01269 0.17543 0.12697 -0.35922 0.17102 -0.45977 0.27235 -0.12163 0.24550 -0.34223 0.16823 0.71492 -0.32773 0.36011 0.03600 -0.04979 -0.19764 -0.30006 -0.11022 0.15678 0.33506 0.34006 0.30661 -0.23838 0.32550 -0.14438 -0.31908 0.08642 -0.88345 -0.28547 -0.03761 -0.31749 -0.18103 0.89137 -0.19281 -0.13509 0.58799 -0.31668 -0.54827 0.50336 -0.17838 0.77574 -0.16950 0.07278 -0.05038 0.13090 0.32774 -0.26139 -1.33782 -0.04024 0.64201 1.56414 -0.07859 1.01290 0.23753 0.36230 -0.18861 -0.16478 0.26600 0.17515 -0.06477 0.03250 -0.02419 0.00053 -0.00396 -0.00012 -0.00849 -0.00656 -0.02364 -0.04002 0.00670 -0.06240 -0.01628 -0.00415 -0.12041 -0.01266 0.01477 -0.02771 -0.00183 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74109 1.22727 0.97867 1.00703 1.09437 0.84786 1.78928 1.81000 1.79487 0.21187 0.20895 0.21161 0.58791 0.84892 0.65247 0.30615 0.88946 0.49953 1.15949 0.83083 0.83196 0.76866 0.99258 0.98807 0.99923 0.17324 0.16881 0.19700 1.15974 0.83048 0.88415 0.70791 1.00770 0.88965 1.01588 0.13588 0.27394 0.04666 1.15919 0.83124 0.82882 0.72799 0.89326 1.20682 0.97309 0.11636 0.42859 0.16709 1.17445 0.81403 0.74038 0.62594 0.90951 0.93010 0.75650 0.18881 0.07178 0.07969 1.17429 0.81424 0.73803 0.70935 0.76672 0.92355 0.98303 0.06961 0.16848 0.20460 1.17431 0.81420 0.73894 0.70524 0.97762 0.71080 0.97950 0.19949 0.03584 0.21063 1.17429 0.81420 0.73736 0.71951 0.91049 0.95633 0.80534 0.16066 0.18715 0.09903 1.17427 0.81420 0.71054 0.83371 0.90861 0.87990 0.87306 0.24171 0.12975 0.19254 1.17429 0.81455 0.75920 0.57625 0.87004 0.86130 0.87842 0.21357 0.25698 0.07853 1.17435 0.81433 0.73810 0.59059 0.92073 0.91698 0.78658 0.12780 0.16543 0.06757 1.17422 0.81438 0.72351 0.69708 0.85924 0.93881 0.91996 0.11640 0.22122 0.21618 0.50630 0.18368 0.50974 0.21565 0.50708 0.22387 0.50670 0.22988 0.50829 0.21767 0.50688 0.22264 0.50693 0.22849 0.50705 0.22359 0.50606 0.20351 0.50810 0.22365 0.50742 0.23468 0.50906 0.19925 0.50387 0.19163 0.50503 0.23232 0.51489 0.27490 0.51413 0.27712 0.49396 0.21430 0.50861 0.26880 0.50749 0.25097 0.50727 0.25794 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 S N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.292700 -0.109887 0.048017 -0.332469 -0.291190 -0.551889 -0.546569 -0.564367 -0.758311 -0.483139 -0.302468 -0.681007 0.310023 0.274605 0.269049 0.263419 0.274038 0.270483 0.264575 0.269362 0.290423 0.268253 0.257909 0.291690 0.304498 0.262651 0.210210 0.208746 0.291734 0.222587 0.241535 0.234789 1.00000 -2.90657898e+00 -1.88668965e-01 4.61521625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3878 -0.4795 1.1731 7.4957 -29.1746 -77.0928 -74.4759 -0.7657 -3.4505 -0.7287 31.0731 -16.8450 -14.2281 -0.7657 -3.4505 -0.7287 -18.0637 -130.9588 154.1348 -8.4885 -37.6590 40.1613 19.9356 -41.6656 52.3933 -3.1366 -2261.9832 -624.4105 -1451.6254 -24.6772 -143.0505 -29.3097 309.3314 -163.9720 294.4117 -540.6623 -616.4528 -356.7321 71.8956 -34.7730 9.1420 0 -878.1441911 7.552E-9 2.485E-5 23.102119,-12.5238661,-10.5782529,-0.569267,-2.5653409,-0.5417614 C01 [X(C8H20N3S1)] -2.554177 -1.1218785 1.5182972 @ -0.000037366 0.000003368 0.000030416 0.000011325 -0.000000369 0.000002637 0.000049386 -0.000048970 0.000043379 -0.000019284 0.000033905 -0.000073070 0.000029602 -0.000017411 -0.000016365 -0.000009746 0.000008659 0.000018478 -0.000016226 -0.000007162 0.000015557 -0.000035243 -0.000006891 -0.000015475 -0.000017429 0.000047558 -0.000025187 0.000126604 -0.000041646 -0.000007065 -0.000018819 -0.000009582 0.000048438 -0.000003606 -0.000011310 -0.000001400 -0.000019378 0.000023266 0.000012931 -0.000002636 -0.000003071 0.000001820 0.000011855 0.000005594 -0.000012996 0.000011968 0.000000975 -0.000012420 -0.000006647 -0.000002853 -0.000000139 -0.000007141 0.000004957 0.000002027 0.000007828 0.000006629 0.000002906 0.000000764 0.000002460 0.000017638 -0.000009294 0.000022470 -0.000002944 0.000019852 0.000010657 -0.000018788 -0.000003036 0.000016208 -0.000016117 0.000011911 -0.000038020 0.000007577 0.000020780 -0.000030742 -0.000019209 -0.000033387 -0.000012221 -0.000003386 0.000017385 0.000011692 -0.000015358 0.000008368 0.000015784 -0.000007002 -0.000060478 0.000001918 0.000027311 -0.000017611 0.000002244 0.000009273 -0.000009629 -0.000005272 0.000004686 -0.000000675 0.000017175 0.000001850 170.17069999999995 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000036141 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H20N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.17069999999995 1 1 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6615.inp" -scrdir="/scratch/" chk=000036141-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 000036141 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 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000057 0.031095 0.012730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.276238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.1532493521 168 380 168 52 52 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 32 32 32 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 0 170.17069999999995 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237077 0.000000 2.762365 4.173234 0.000000 4.048113 5.206249 1.373319 0.000000 2.771570 1.561177 3.215727 4.451723 0.000000 4.865905 1.525210 5.379365 6.500949 2.541059 0.000000 5.234829 1.528440 4.961314 5.833110 2.492589 2.488777 0.000000 4.735279 1.528775 3.881879 4.642944 2.536139 2.500193 2.488878 0.000000 1.885413 2.610221 2.932204 4.267132 1.532861 3.113742 3.902982 3.080032 0.000000 1.835428 4.686522 1.308182 2.333461 3.391453 5.716795 5.528896 4.730798 2.831661 0.000000 5.190049 5.212526 2.439012 1.470259 4.861791 6.590422 5.627635 4.377821 4.978292 3.642867 0.000000 6.491056 6.713778 3.744194 2.467085 6.395256 8.071414 7.082249 5.769415 6.425636 4.799661 1.537812 0.000000 2.876463 2.140358 2.546818 3.650893 1.102601 3.456461 2.644408 2.720818 2.161474 2.907370 4.008198 5.533784 0.000000 3.011450 2.148220 4.051837 5.309311 1.103617 2.738446 2.655811 3.459952 2.186494 3.971269 5.791374 7.318871 1.803245 0.000000 4.945880 2.153404 5.880332 7.083812 2.750860 1.100776 2.714924 3.453568 3.434001 6.028599 7.287050 8.804292 3.724111 2.487511 0.000000 5.919346 2.152121 6.159106 7.166576 3.492408 1.101089 2.710697 2.723667 4.122216 6.640633 7.058607 8.482976 4.273527 3.726652 1.801924 0.000000 4.577671 2.156902 5.274746 6.430571 2.788617 1.099265 3.446761 2.733335 2.771037 5.529343 6.651753 8.096025 3.775934 3.128523 1.801197 1.796924 0.000000 5.241340 2.154464 4.510443 5.204113 2.719322 3.443041 1.100552 2.692761 4.151766 5.193418 4.882347 6.286767 2.399408 3.020890 3.728168 3.705222 4.282372 0.000000 6.226676 2.158246 5.820734 6.597761 3.459658 2.698163 1.100982 2.735524 4.744551 6.494542 6.209051 7.590087 3.664730 3.658563 3.034079 2.451947 3.707317 1.802321 0.000000 5.283514 2.156529 5.474975 6.451209 2.687717 2.735289 1.100680 3.445521 4.145628 5.822427 6.408650 7.886720 2.961279 2.376836 2.497341 3.087183 3.737706 1.799935 1.801685 0.000000 4.571336 2.152394 3.137844 3.711236 2.658434 3.443922 2.795236 1.100342 3.236872 4.168186 3.323226 4.732263 2.386076 3.662719 4.276546 3.759761 3.685249 2.546955 3.210571 3.765838 0.000000 4.564849 2.160431 3.896692 4.700845 2.864382 2.662238 3.441360 1.098992 2.833529 4.658678 4.605736 5.931788 3.227266 3.835055 3.688186 2.958319 2.432734 3.736563 3.686486 4.283568 1.794795 0.000000 5.824411 2.151975 4.876812 5.491494 3.478734 2.799535 2.632620 1.100994 4.133717 5.797196 4.987838 6.265413 3.654605 4.270186 3.780283 2.570205 3.187338 2.903735 2.415353 3.667948 1.811027 1.798297 0.000000 2.419327 3.002736 3.984806 5.309370 2.219408 2.941237 4.358293 3.621854 1.101027 3.749536 6.027422 7.453982 3.105368 2.526513 3.122919 3.970545 2.346573 4.832919 5.097123 4.470776 4.040887 3.213992 4.563849 0.000000 2.430265 2.881042 2.534219 3.720051 2.202467 3.488141 4.259953 2.761496 1.101168 2.762409 4.349636 5.723459 2.542691 3.116056 4.083805 4.333757 3.019311 4.400964 4.981051 4.744345 2.812933 2.264409 3.822915 1.814297 0.000000 2.462346 5.765997 2.151120 2.682454 4.422064 6.784217 6.541521 5.816163 3.835832 1.100356 4.119150 5.017213 3.900007 4.884476 7.039764 7.727042 6.577345 6.144699 7.530222 6.776020 5.201966 5.731115 6.872461 4.658964 3.788503 0.000000 5.248584 4.710922 2.651213 2.095219 4.615786 5.987267 5.268844 3.636678 4.670584 3.943025 1.107072 2.179387 3.941345 5.643691 6.799633 6.359399 5.989285 4.663988 5.726870 6.160091 2.660914 3.762416 4.171523 5.641641 3.900102 4.609412 0.000000 5.390767 4.971425 2.809751 2.141482 4.685984 6.445944 5.090232 4.305543 5.135775 3.960665 1.113169 2.181702 3.715491 5.512192 7.062408 6.877564 6.688796 4.205754 5.670812 5.830557 3.206109 4.787572 4.831883 6.212812 4.694734 4.480807 1.794012 0.000000 4.404828 6.119092 2.084598 1.029164 5.225597 7.410557 6.693176 5.649137 4.986551 2.572425 2.153416 2.615912 4.393070 5.981896 7.925003 8.123767 7.328823 6.018948 7.505632 7.231120 4.716951 5.700435 6.508435 6.006100 4.523551 2.477377 2.980524 2.729771 0.000000 6.746612 7.348476 4.095211 2.759030 6.870707 8.759980 7.617320 6.563719 6.944598 4.965069 2.198751 1.105995 5.923567 7.700346 9.404801 9.237207 8.827070 6.746977 8.203848 8.327384 5.493320 6.789313 7.111028 8.004965 6.353930 4.978144 3.109216 2.549125 2.518316 0.000000 6.643166 7.162550 3.995623 2.735780 6.817763 8.416363 7.721925 6.130578 6.608683 4.964362 2.191033 1.103509 6.062622 7.790475 9.198683 8.842701 8.300556 7.025369 8.223262 8.547548 5.178876 6.097890 6.660203 7.571026 5.792278 5.114099 2.527341 3.106426 2.810929 1.792885 0.000000 7.351006 7.006822 4.589535 3.422380 6.910147 8.365215 7.237686 5.954125 7.084435 5.736644 2.178806 1.103199 6.056156 7.846979 9.146912 8.645810 8.464730 6.410624 7.606437 8.111201 4.931646 6.201978 6.264933 8.100766 6.366111 6.042820 2.521945 2.503595 3.680210 1.779877 1.788365 0.000000 C8H20N3S(1+) 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 0 170.17069999999995 AuxInfo=1/0/N:12,6,7,8,11,5,9,10,4,3,2,1/E:(2,3,4)/CRV:8.3,10.2,11.4/rA:32SN4N2NCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s2;s1s5;s1s3;s4;s11;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8458258 0.4464803 0.3179814 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= 6786 NPrTT= 32696 LenC2= 6278 LenP2D= 20276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.17D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -877.922276101873 -877.966061938715 -0.043785836842 -878.107846731864 -0.141784793149 -878.086331461599 0.021515270265 -878.139505003984 -0.053173542384 -878.143789761863 -0.004284757879 -878.143971999916 -0.000182238053 -878.143994251390 -0.000022251475 -878.144126787295 -0.000132535904 -878.144126788781 -0.000000001487 -878.144126866088 -0.000000077307 -878.144127159161 -0.000000293073 -878.144127200925 -0.000000041764 -878.144127202756 -0.000000001830 -878.144127202800 -0.000000000044 -878.144127202824 -0.000000000024 -878.144127203 16 8.746224058447e+02 -3.748187868988e+03 1.144268086588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192961. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.09D-15 1.01D-09 XBig12= 2.09D+02 8.01D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.09D-15 1.01D-09 XBig12= 4.08D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 6.09D-15 1.01D-09 XBig12= 7.53D-02 2.23D-02. 96 vectors produced by pass 3 Test12= 6.09D-15 1.01D-09 XBig12= 1.37D-05 3.93D-04. 40 vectors produced by pass 4 Test12= 6.09D-15 1.01D-09 XBig12= 6.23D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.01D-09 XBig12= 2.45D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.767 11.033 141.816 -4.038 4.040 89.110 237.637 36.800 261.974 -7.418 17.683 145.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.800S Fri May 5 05:59:59 2017 -88.21417 -14.28491 -14.14752 -14.13832 -10.10192 -10.10189 -10.10126 -10.09739 -10.06853 -10.05521 -10.03600 -9.98450 -7.81492 -5.83848 -5.83307 -5.82398 -1.08391 -1.03161 -0.89501 -0.86626 -0.83667 -0.83435 -0.80837 -0.76681 -0.73547 -0.69870 -0.66464 -0.64693 -0.62785 -0.62729 -0.61361 -0.58627 -0.57290 -0.54860 -0.54077 -0.53014 -0.51818 -0.51531 -0.51379 -0.51286 -0.51223 -0.49621 -0.48812 -0.46564 -0.45281 -0.43800 -0.42563 -0.41200 -0.40798 -0.34823 -0.34705 -0.27465 -0.15358 -0.14255 -0.11444 -0.09687 -0.08521 -0.08279 -0.07939 -0.07325 -0.04138 -0.03995 -0.03144 -0.02060 -0.01638 -0.01108 -0.00453 0.00088 0.00372 0.01415 0.02091 0.02478 0.02942 0.03569 0.05047 0.05901 0.06088 0.06853 0.07890 0.08522 0.09510 0.09957 0.10643 0.11028 0.12809 0.13706 0.14526 0.15032 0.16467 0.17142 0.17861 0.18280 0.19283 0.19428 0.19945 0.20470 0.22011 0.22442 0.22778 0.24213 0.24705 0.25814 0.28627 0.29177 0.30106 0.32028 0.35637 0.39775 0.41273 0.44356 0.47915 0.48894 0.50069 0.51020 0.52798 0.56243 0.57222 0.58378 0.60441 0.65535 0.66494 0.70585 0.73344 0.75769 0.77212 0.79420 0.81819 0.82890 0.84794 0.86439 0.87991 0.89509 0.90353 0.92020 0.93778 0.95381 0.97068 0.97887 0.98563 0.99496 1.00738 1.03923 1.04603 1.07470 1.09716 1.15223 1.15750 1.16483 1.19383 1.25058 1.36547 1.38406 5.01086 5.02593 5.09413 7.30945 22.31272 22.32870 22.40077 22.41172 22.42097 22.42405 22.48562 22.52812 31.28128 31.28812 31.39721 191.55597 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 S N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.292691 -0.109950 0.048062 -0.332427 -0.290982 -0.551942 -0.546599 -0.564263 -0.758189 -0.483181 -0.302591 -0.681065 0.309948 0.274545 0.269074 0.263411 0.274057 0.270486 0.264580 0.269359 0.290408 0.268217 0.257901 0.291644 0.304442 0.262656 0.210234 0.208780 0.291728 0.222609 0.241551 0.234805 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.292691 -0.109950 0.048062 -0.040698 0.293512 0.254601 0.257826 0.252263 -0.162103 -0.220526 0.116423 0.017900 1.00000 2.40689234e+00 -2.05870868e+00 2.41508558e-01 1.55766614e+02 1.10334818e+01 1.41816112e+02 -4.03806203e+00 4.03960547e+00 8.91098624e+01 -8.6608 -0.0015 0.0013 0.0017 2.1240 7.1170 30.4182 38.0505 52.1861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3962 38.0061 52.1547 63.5242 81.8343 119.6786 149.4302 168.0870 185.2707 206.1628 234.8273 245.6037 257.3043 267.4211 271.1944 340.8060 346.6919 352.8600 395.8464 433.9268 437.8604 466.2859 487.0606 542.4945 692.1484 729.0716 758.8498 785.3091 811.3921 818.6970 847.8540 916.8988 925.7699 943.7592 1016.2607 1042.6915 1047.9446 1056.4245 1107.0030 1113.4031 1117.0242 1161.7356 1180.3195 1186.4761 1218.3174 1246.0948 1249.8278 1257.7807 1274.1991 1286.5938 1322.5502 1343.0719 1360.5013 1402.5584 1420.3869 1425.1335 1427.2109 1439.2728 1451.9068 1463.6402 1465.9159 1468.0903 1470.5736 1478.7828 1483.7368 1487.6660 1488.2353 1496.8606 1499.5993 1549.3038 2926.0277 2992.9018 3011.6239 3023.8611 3026.5944 3028.0000 3032.3523 3043.2727 3076.6573 3087.9193 3105.0109 3106.7062 3129.3688 3139.2551 3141.6878 3144.6027 3146.2421 3151.3074 3154.5687 3427.3311 2.6368 3.0952 2.0961 2.8957 2.2994 2.6098 2.9675 2.8825 1.5137 1.8791 1.5356 1.1522 1.8712 1.1741 4.2122 2.4042 2.6886 3.9066 3.4667 2.3280 2.6463 1.4939 2.6992 3.6859 5.4738 2.4122 1.7008 3.3572 1.1293 1.4347 3.4421 1.7740 2.6099 2.6412 1.4703 3.2198 1.2179 2.6227 1.3141 1.5560 1.9783 1.9708 1.2835 3.1582 1.6936 1.8280 1.1534 1.4396 1.2693 1.2414 1.2007 1.3309 1.2660 1.2235 1.1165 1.1362 1.1312 1.0911 1.0500 1.0859 1.0499 1.0931 1.1096 1.0553 1.0559 1.0785 1.1332 1.0909 1.0553 8.1514 1.0676 1.0383 1.0928 1.0322 1.0322 1.0415 1.0505 1.0563 1.0906 1.0989 1.1081 1.1004 1.1089 1.1056 1.1057 1.1050 1.1056 1.1051 1.1046 1.0761 0.0014 0.0026 0.0034 0.0069 0.0091 0.0220 0.0390 0.0480 0.0306 0.0471 0.0499 0.0410 0.0730 0.0495 0.1825 0.1645 0.1904 0.2866 0.3200 0.2583 0.2989 0.1914 0.3773 0.6391 1.5450 0.7554 0.5770 1.2199 0.4380 0.5666 1.4579 0.8787 1.3179 1.3860 0.8947 2.0625 0.7880 1.7246 0.9488 1.1365 1.4544 1.5672 1.0535 2.6194 1.4811 1.6723 1.0615 1.3419 1.2141 1.2108 1.2374 1.4144 1.3806 1.4180 1.3272 1.3597 1.3576 1.3317 1.3041 1.3706 1.3293 1.3880 1.4138 1.3597 1.3696 1.4063 1.4788 1.4402 1.3983 11.5281 5.3852 5.4796 5.8395 5.5610 5.5706 5.6263 5.6915 5.7637 6.0826 6.1736 6.2943 6.2575 6.3980 6.4196 6.4299 6.4377 6.4480 6.4658 6.4765 7.4478 0.1296 2.6456 0.6278 0.2149 2.1706 2.8961 8.2466 42.8322 3.1540 2.9072 2.0856 1.5457 1.1289 1.5047 7.5751 0.5200 0.4469 3.1714 32.0838 0.6223 0.6946 75.4669 2.0294 14.4796 2.0208 5.2237 2.1511 39.6731 24.8985 40.1856 56.9296 7.2994 8.1090 17.7078 10.3451 6.4294 0.1517 6.8214 6.0614 4.1182 29.2614 13.2156 0.3129 92.1083 0.8595 0.0116 0.8175 6.3474 5.7920 26.6302 4.5452 12.4934 4.5165 25.9390 4.0257 21.5777 15.5508 6.1809 0.8037 5.1689 8.6700 10.4180 21.0575 24.9699 37.5195 27.1962 21.1693 22.0993 87.5854 6.9525 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