Gaussian 09 GINC-KIMIK2027 CBGUSER 000289141 EM64L-G09RevD.01 13-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 252.24959999999987 0 1 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24473.inp" -scrdir="/scratch/" chk=000289141.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 000289141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 12 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 1 31.9720718 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 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 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 7 8 3 5 13 28 5 7 20 21 6 8 9 22 23 10 11 24 12 25 12 26 27 14 16 15 29 17 19 18 30 18 31 32 33 34 35 1.8183 1.7551 1.3665 1.3077 1.4346 1.0285 1.5114 1.5182 1.1091 1.1149 1.4822 1.4025 1.4075 1.1073 1.1077 1.399 1.3954 1.0923 1.3965 1.0907 1.4 1.0888 1.089 1.4085 1.4073 1.4024 1.0851 1.4031 1.4951 1.3938 1.0893 1.3982 1.086 1.0906 1.0978 1.0996 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 2 2 13 5 5 5 7 7 20 2 2 4 5 5 8 1 1 1 4 4 22 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 3 3 14 13 13 15 14 14 17 13 13 18 15 15 18 16 16 17 15 15 15 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 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 19 19 19 8 5 13 28 28 7 20 21 20 21 21 4 6 6 8 9 9 4 22 23 22 23 23 6 10 10 11 24 24 12 25 25 12 26 26 11 27 27 14 16 16 15 29 29 17 19 19 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 105.0506 121.8735 116.8361 119.8339 116.2442 110.0286 112.0546 109.0572 110.1946 111.0531 104.3359 127.4816 116.4443 116.0682 120.8715 120.551 118.5774 109.7509 109.5375 106.6435 111.6451 111.8449 107.2582 123.561 115.1738 121.2573 120.4472 119.4642 120.0878 119.4299 120.7228 119.8473 120.2022 119.8531 119.9446 120.0855 119.8854 120.0291 116.833 122.3198 120.7534 119.3699 121.0071 119.6204 120.0309 119.391 120.578 118.9256 120.2594 120.815 119.8887 120.2437 119.8677 121.0288 119.4013 119.57 112.7488 111.1428 111.3559 107.0088 107.0172 107.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 7 7 5 5 3 3 2 2 28 28 7 7 20 20 21 21 5 5 5 20 20 20 21 21 21 2 2 4 4 5 5 9 9 5 5 8 8 1 1 6 6 6 6 24 24 8 8 25 25 9 9 26 26 3 3 16 16 3 3 14 14 13 13 29 29 14 14 19 19 14 14 14 17 17 17 13 13 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 3 3 5 5 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 4 22 23 6 10 13 28 4 6 14 16 14 16 2 6 2 6 2 6 1 22 23 1 22 23 1 22 23 8 9 8 9 1 10 1 10 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 15 29 15 29 18 30 18 30 17 19 17 19 18 31 18 31 33 34 35 33 34 35 17 32 17 32 16 32 16 32 34.3375 -88.5689 155.6681 -3.9111 177.103 169.4665 19.9892 -4.7371 176.1893 -165.3369 18.1637 -14.7568 168.7437 -114.5618 64.5148 8.4033 -172.5201 123.402 -57.5215 -64.2095 57.4433 177.6394 171.74 -66.6073 53.5888 56.6349 178.2877 -61.5162 148.933 -31.1487 -30.2485 149.6697 1.2691 -179.8045 -178.6506 0.2757 179.8989 0.2122 -0.1811 -179.8677 178.8285 -1.2552 -0.183 179.7333 -0.0034 -179.9271 179.6813 -0.2424 -0.0078 179.9726 -179.9249 0.0555 0.0998 -179.8806 -179.9766 0.043 -175.9054 3.5075 0.6524 -179.9347 175.9648 -4.0744 -0.4003 179.5605 -0.5197 179.5791 -179.9408 0.158 0.1438 -179.8391 -179.9561 0.061 178.1794 -61.6719 57.8682 -1.7213 118.4274 -122.0325 0.0157 -179.9762 -179.9449 0.0633 0.1117 -179.8964 -179.9053 0.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9691 LenP2D= 30863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00723 0.00880 0.01075 0.01160 0.01317 0.01559 0.01607 0.01697 0.01767 0.01902 0.01962 0.01980 0.02053 0.02058 0.02075 0.02078 0.02088 0.02105 0.02113 0.02122 0.02123 0.02125 0.02143 0.02158 0.03735 0.03819 0.05163 0.05468 0.06021 0.07196 0.07213 0.09618 0.10037 0.11335 0.12370 0.15733 0.15940 0.15993 0.15999 0.16000 0.16001 0.16001 0.16003 0.16005 0.16012 0.16056 0.16131 0.19229 0.21009 0.21834 0.22006 0.22017 0.22525 0.22664 0.23506 0.23569 0.24449 0.24890 0.24987 0.25244 0.26519 0.28070 0.30062 0.31042 0.32105 0.32658 0.32852 0.32881 0.33095 0.33745 0.33810 0.33951 0.34381 0.34734 0.34757 0.34889 0.34930 0.34975 0.35059 0.35304 0.35459 0.40368 0.40630 0.41162 0.41515 0.41631 0.42274 0.43685 0.44583 0.44669 0.44962 0.45194 0.45854 0.45976 0.46226 0.49222 0.55399 0.73747 RFO step: Lambda=-1.71444805D-08. 1 2 0.00114919 0.00000053 0.00000232 0.00000231 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 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 D81 D82 D83 D84 D85 D86 3.56294 3.47193 2.58753 2.51483 2.67164 1.94113 2.88738 2.89781 2.10654 2.09999 2.80368 2.69904 2.69796 2.08392 2.08223 2.67365 2.65574 2.06699 2.66419 2.06987 2.67794 2.06999 2.06994 2.68112 2.68272 2.67487 2.07774 2.67955 2.87261 2.66062 2.06386 2.67483 2.07095 2.07129 2.08499 2.09108 2.09059 1.67007 2.08765 2.10584 2.12502 2.05209 2.00178 1.90355 1.91092 1.87380 1.90532 1.86328 2.12512 2.02754 2.13033 2.14421 2.08917 2.04917 1.93363 1.87711 1.84967 1.94757 1.94391 1.90821 2.12369 2.04790 2.11134 2.12376 2.05106 2.10826 2.10155 2.08179 2.09980 2.09412 2.09173 2.09731 2.08605 2.09229 2.10469 2.06713 2.12049 2.09556 2.11144 2.08910 2.08265 2.07144 2.09953 2.11222 2.07432 2.08139 2.12745 2.09820 2.08833 2.09665 2.11540 2.08038 2.08740 1.94157 1.94376 1.94518 1.87923 1.88048 1.87022 1.04317 -1.08957 -3.12905 -0.57285 2.59286 -3.13680 -0.01922 0.00582 3.12644 -3.13120 0.01194 0.03343 -3.10662 -2.91964 0.24417 -0.81785 2.34596 1.21512 -1.90425 -0.96785 1.12319 -3.02207 -3.08600 -0.99496 1.14297 1.18358 -3.00857 -0.87064 -2.80969 0.29279 0.31086 -2.86985 -0.03372 3.08290 -3.13703 -0.02042 -3.07751 0.04787 0.02707 -3.13074 3.11579 -0.03667 -0.00187 3.12886 -0.01126 3.13711 -3.13611 0.01226 0.01841 3.14152 -3.11220 0.01090 -0.01196 -3.13493 3.12284 -0.00013 -3.14077 0.00182 -0.00070 -3.14129 -3.14128 0.00602 0.00188 -3.13400 -0.00155 3.13836 3.13904 -0.00422 0.00261 -3.14066 -3.13729 0.00262 3.10674 -1.07990 1.00765 -0.03656 2.05998 -2.13566 -0.00082 -3.14053 3.13491 -0.00481 -0.00145 3.13825 -3.14136 -0.00165 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00004 0.00006 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00007 0.00002 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0.00004 0.00015 -0.00002 0.00009 -0.00009 -0.00007 -0.00003 -0.00001 0.00002 0.00001 -0.00008 -0.00009 -0.00004 -0.00001 -0.00006 -0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00005 0.00011 0.00003 0.00008 -0.00002 0.00007 0.00014 0.00023 0.00009 0.00003 -0.00007 -0.00013 -0.00011 0.00000 -0.00020 -0.00009 0.00002 -0.00003 -0.00008 -0.00014 -0.00024 -0.00025 -0.00025 -0.00013 -0.00014 -0.00014 -0.00001 0.00000 0.00005 0.00006 0.00004 0.00002 0.00009 0.00008 0.00008 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00005 -0.00004 -0.00007 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00005 -0.00006 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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-0.00003 -0.00020 -0.00013 -0.00021 -0.00037 -0.00030 -0.00020 -0.00036 -0.00029 -0.00006 0.00007 0.00028 0.00041 -0.00012 0.00006 -0.00024 -0.00006 -0.00003 -0.00003 0.00009 0.00009 0.00018 0.00015 0.00001 -0.00003 -0.00007 -0.00007 -0.00007 -0.00007 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00009 0.00002 0.00009 0.00000 0.00010 0.00019 0.00029 0.00006 0.00006 -0.00013 -0.00013 -0.00007 -0.00012 -0.00017 -0.00021 -0.00011 -0.00005 -0.00006 0.00000 -0.00067 -0.00069 -0.00069 -0.00072 -0.00074 -0.00074 -0.00005 0.00002 -0.00004 0.00002 0.00017 0.00010 0.00010 0.00004 3.56314 3.47191 2.58758 2.51478 2.67165 1.94113 2.88741 2.89784 2.10651 2.09999 2.80376 2.69908 2.69790 2.08392 2.08221 2.67363 2.65579 2.06699 2.66422 2.06988 2.67791 2.07000 2.06994 2.68111 2.68272 2.67489 2.07773 2.67955 2.87262 2.66063 2.06387 2.67484 2.07095 2.07130 2.08499 2.09109 2.09059 1.67003 2.08763 2.10580 2.12501 2.05214 2.00174 1.90363 1.91085 1.87391 1.90525 1.86325 2.12521 2.02747 2.13031 2.14422 2.08910 2.04924 1.93357 1.87698 1.84975 1.94764 1.94396 1.90820 2.12364 2.04801 2.11128 2.12373 2.05109 2.10826 2.10157 2.08178 2.09978 2.09411 2.09173 2.09732 2.08607 2.09227 2.10469 2.06715 2.12045 2.09558 2.11142 2.08912 2.08264 2.07144 2.09951 2.11223 2.07432 2.08141 2.12744 2.09820 2.08833 2.09665 2.11539 2.08038 2.08741 1.94158 1.94377 1.94518 1.87921 1.88049 1.87022 1.04333 -1.08935 -3.12881 -0.57291 2.59262 -3.13691 -0.01939 0.00571 3.12667 -3.12985 0.01310 0.03484 -3.10540 -2.91944 0.24402 -0.81746 2.34599 1.21550 -1.90424 -0.96788 1.12299 -3.02219 -3.08620 -0.99533 1.14267 1.18338 -3.00893 -0.87093 -2.80975 0.29285 0.31114 -2.86945 -0.03384 3.08296 -3.13727 -0.02048 -3.07753 0.04784 0.02716 -3.13065 3.11597 -0.03652 -0.00186 3.12883 -0.01133 3.13703 -3.13618 0.01219 0.01843 3.14145 -3.11216 0.01087 -0.01194 -3.13483 3.12286 -0.00003 -3.14077 0.00192 -0.00051 -3.14101 -3.14122 0.00608 0.00175 -3.13413 -0.00162 3.13825 3.13888 -0.00444 0.00251 -3.14071 -3.13735 0.00262 3.10607 -1.08059 1.00696 -0.03729 2.05924 -2.13640 -0.00087 -3.14051 3.13486 -0.00478 -0.00129 3.13835 -3.14125 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.005470 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540026e-08 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 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 7 8 3 5 13 28 5 7 20 21 6 8 9 22 23 10 11 24 12 25 12 26 27 14 16 15 29 17 19 18 30 18 31 32 33 34 35 1.8854 1.8373 1.3693 1.3308 1.4138 1.0272 1.5279 1.5335 1.1147 1.1113 1.4836 1.4283 1.4277 1.1028 1.1019 1.4148 1.4054 1.0938 1.4098 1.0953 1.4171 1.0954 1.0954 1.4188 1.4196 1.4155 1.0995 1.418 1.5201 1.4079 1.0921 1.4155 1.0959 1.0961 1.1033 1.1066 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 2 2 13 5 5 5 7 7 20 2 2 4 5 5 8 1 1 1 4 4 22 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 3 3 14 13 13 15 14 14 17 13 13 18 15 15 18 16 16 17 15 15 15 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 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 19 19 19 8 5 13 28 28 7 20 21 20 21 21 4 6 6 8 9 9 4 22 23 22 23 23 6 10 10 11 24 24 12 25 25 12 26 26 11 27 27 14 16 16 15 29 29 17 19 19 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 95.6878 119.6135 120.6555 121.7545 117.5763 114.6934 109.0651 109.4874 107.3607 109.1668 106.758 121.7602 116.1696 122.0589 122.8543 119.7008 117.4089 110.7891 107.5502 105.9782 111.5875 111.3781 109.3324 121.6783 117.3358 120.9712 121.6822 117.517 120.7942 120.4097 119.2778 120.3096 119.9844 119.8476 120.1669 119.5221 119.8794 120.59 118.438 121.495 120.0669 120.9766 119.6965 119.3269 118.6847 120.2942 121.021 118.8501 119.2551 121.894 120.2181 119.6526 120.1293 121.2034 119.1972 119.5993 111.2438 111.3694 111.4508 107.6721 107.7438 107.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 7 7 5 5 3 3 2 2 28 28 7 7 20 20 21 21 5 5 5 20 20 20 21 21 21 2 2 4 4 5 5 9 9 5 5 8 8 1 1 6 6 6 6 24 24 8 8 25 25 9 9 26 26 3 3 16 16 3 3 14 14 13 13 29 29 14 14 19 19 14 14 14 17 17 17 13 13 30 30 15 15 31 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 3 3 5 5 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 4 22 23 6 10 13 28 4 6 14 16 14 16 2 6 2 6 2 6 1 22 23 1 22 23 1 22 23 8 9 8 9 1 10 1 10 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 15 29 15 29 18 30 18 30 17 19 17 19 18 31 18 31 33 34 35 33 34 35 17 32 17 32 16 32 16 59.769 -62.4276 -179.2816 -32.8216 148.5598 -179.7252 -1.1014 0.3337 179.1317 -179.4047 0.6839 1.9155 -177.996 -167.2829 13.99 -46.8594 134.4135 69.6215 -109.1056 -55.4535 64.3541 -173.1517 -176.8145 -57.0069 65.4874 67.8139 -172.3785 -49.8842 -160.9832 16.7754 17.8109 -164.4305 -1.9318 176.6369 -179.7388 -1.17 -176.3281 2.7426 1.551 -179.3783 178.5217 -2.1008 -0.1072 179.2703 -0.6451 179.7429 -179.6856 0.7024 1.055 179.9956 -178.3161 0.6245 -0.6851 -179.618 178.9256 -0.0073 -179.9529 0.1044 -0.0401 -179.9828 -179.9821 0.345 0.1078 -179.5651 -0.089 179.815 179.8539 -0.242 0.1498 -179.9466 -179.7535 0.15 178.0033 -61.8737 57.734 -2.095 118.0281 -122.3643 -0.0469 -179.9393 179.617 -0.2754 -0.0833 179.8087 -179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.24959999999987 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344757 0.000000 5.234505 1.366479 0.000000 2.734415 2.529843 2.950885 0.000000 3.139227 1.307732 2.337659 1.511439 0.000000 2.787280 2.373488 3.662476 2.539739 1.482198 0.000000 1.818348 3.512101 3.988337 1.518179 2.482155 3.061045 0.000000 1.755068 3.603723 4.804850 2.946680 2.509449 1.402526 2.836204 0.000000 4.069366 2.852984 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2.428368 4.402690 4.364115 4.506328 7.227031 6.904641 7.986516 0.000000 7.496945 4.019422 2.652420 4.768052 4.861879 6.280097 6.209354 7.384985 6.799373 8.691365 8.191545 9.050447 2.183446 1.099490 2.176462 3.452927 3.433978 3.909306 2.743742 4.173100 4.575993 6.626196 6.459998 6.237285 9.546628 8.727963 10.125118 2.357028 0.000000 6.859806 2.520687 2.703790 5.002958 3.787588 4.339933 6.324410 5.723531 3.908753 6.535748 5.016358 6.243692 2.173374 3.442878 3.950591 1.092149 3.458312 2.190878 5.470621 5.066656 5.235770 6.506539 7.181764 2.973722 7.596233 5.144453 7.146928 3.720861 4.346226 0.000000 10.572307 6.171851 5.335543 8.143265 7.473412 8.451255 9.644708 9.810150 8.234544 10.791058 9.372981 10.599738 3.922325 3.432420 2.179261 3.448822 1.095897 2.182148 2.765817 7.782017 8.095233 9.912364 10.206323 7.284040 11.818541 9.423484 11.507881 5.862044 4.341476 4.362334 0.000000 9.337133 4.921087 4.631758 7.300253 6.237511 6.858666 8.707584 8.237441 6.324766 8.999532 7.281913 8.582424 3.427178 3.905898 3.446247 2.165480 2.176591 1.096081 4.732683 7.186055 7.413342 8.893139 9.482002 5.320282 10.064103 7.176788 9.394542 5.497731 5.005383 2.519840 2.506943 0.000000 11.112789 7.058118 5.879702 8.455693 8.209135 9.448119 9.938297 10.716709 9.555379 11.883131 10.838351 11.942969 4.643666 3.464241 2.177963 4.891943 2.657535 4.069637 1.103328 7.898197 8.273261 10.277812 10.262323 8.716201 12.840052 11.075362 12.940429 6.005764 3.814279 5.968077 2.403352 4.753022 0.000000 10.115598 6.490187 5.201993 7.496949 7.489255 8.831751 8.957506 9.971173 9.182968 11.221356 10.517793 11.471943 4.223461 2.885101 2.181988 4.888147 3.280156 4.494292 1.106553 6.977920 7.136868 9.438268 9.150367 8.496456 12.097189 10.916236 12.509765 5.093642 2.829168 5.956743 3.516128 5.392994 1.784109 0.000000 10.233483 6.465064 5.174031 7.461217 7.458976 8.808479 8.858254 10.014520 9.099752 11.270316 10.457559 11.475467 4.207454 2.858873 2.182810 4.892266 3.305712 4.515186 1.106294 6.742229 7.342030 9.146270 9.076197 8.345876 12.181595 10.818458 12.520629 5.064152 2.777836 5.963119 3.556551 5.423272 1.784715 1.780599 0.000000 0.7667835 0.1484240 0.1261004 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9615 LenP2D= 30538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1125.41482076803 -1125.48822715454 -0.073406386511 -1125.68018110614 -0.191953951597 -1125.07536091599 0.604820190149 -1125.69241388640 -0.617052970412 -1125.76551864689 -0.073104760489 -1125.76635568635 -0.000837039459 -1125.76668686060 -0.000331174248 -1125.76672826065 -0.000041400047 -1125.76673329096 -0.000005030310 -1125.76666635852 0.000066932430 -1125.76666649128 -0.000000132753 -1125.76666639332 0.000000097954 -1125.76666677918 -0.000000385855 -1125.76666680275 -0.000000023576 -1125.76666680344 -0.000000000682 -1125.76666680355 -0.000000000117 -1125.76666680354 0.000000000015 -1125.76666680 18 1.121810000181e+03 -5.452497961394e+03 1.797141798192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70794337e-01 -9.15881195e-01 2.51494636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 6 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 1 -0.032355651 -0.030822278 -0.017212761 0.003743160 0.010835521 0.005494024 0.009455446 0.005691521 -0.014221361 0.012731610 -0.003124125 0.016873372 -0.011899199 0.002243986 0.000750871 0.016009697 0.000077440 0.003095722 0.015643757 -0.013724725 -0.004501241 0.000357091 0.006875260 0.004190906 0.004915766 0.006927076 0.001454610 -0.009184135 0.004619081 -0.001735958 0.003171851 0.011168300 0.003115352 -0.009494129 0.003623026 -0.002710153 -0.011043967 -0.016018417 0.010751741 -0.001699333 0.008658749 -0.001089169 0.005639823 -0.003112041 -0.001126796 -0.011395795 0.003392043 0.000968090 0.003998584 0.002586418 -0.000791509 0.000088154 0.009723890 -0.002490749 0.010274818 -0.005953920 -0.000062050 -0.000110133 -0.000474140 -0.002164638 -0.000020044 -0.000524213 -0.005622030 0.000256560 0.001160526 0.002583352 -0.002020225 0.003335536 0.000448612 0.002015463 -0.001837587 0.000482619 -0.001997604 -0.002379299 -0.001431611 -0.000046463 0.004363870 0.001251505 -0.003873913 0.002055717 -0.000883807 0.001678795 -0.001437429 0.003683896 -0.001010125 -0.008524917 0.002011576 -0.002738895 -0.001096830 0.000354612 0.006213908 0.001813770 -0.001076418 -0.000471088 0.003666388 -0.000715200 0.002004520 0.003370037 -0.000967645 0.001132042 -0.002850646 0.003867107 0.000029654 -0.004307589 -0.002574869 0.032355651 0.007544576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1125.78281118968 -1125.78295045785 -0.000139268168 -1125.78294855902 0.000001898833 -1125.78295130522 -0.000002746197 -1125.78295541573 -0.000004110513 -1125.78295548570 -0.000000069968 -1125.78295563547 -0.000000149775 -1125.78295584866 -0.000000213191 -1125.78295591509 -0.000000066425 -1125.78295591673 -0.000000001642 -1125.78295591679 -0.000000000056 -1125.78295591683 -0.000000000045 -1125.78295592 12 1.120937851986e+03 -5.413090943638e+03 1.777975719746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -88.087005 -14.060456 -14.035050 -9.949199 -9.946199 -9.939800 -9.937046 -9.928741 -9.922305 -9.915021 -9.906834 -9.906131 -9.902517 -9.902040 -9.901902 -9.901109 -9.894961 -9.893898 -9.892135 -7.688405 -5.711395 -5.707112 -5.697398 -0.941834 -0.810317 -0.783917 -0.757614 -0.744993 -0.696082 -0.690862 -0.685630 -0.658410 -0.642589 -0.619819 -0.582116 -0.573723 -0.556877 -0.544830 -0.517644 -0.504706 -0.481998 -0.461671 -0.443098 -0.436766 -0.430735 -0.408719 -0.401232 -0.391544 -0.386604 -0.380948 -0.377589 -0.372287 -0.368592 -0.361713 -0.357699 -0.349253 -0.338056 -0.335280 -0.313678 -0.309316 -0.303839 -0.302847 -0.297760 -0.282174 -0.258163 -0.243878 -0.230917 -0.222667 -0.213937 -0.190138 -0.167880 -0.073945 -0.035480 -0.034171 -0.016442 0.000590 0.009070 0.032259 0.041367 0.087131 0.092540 0.100948 0.103407 0.105178 0.116443 0.122882 0.131016 0.134879 0.142005 0.143144 0.147701 0.149914 0.153730 0.155810 0.163664 0.166349 0.171084 0.182036 0.193037 0.198562 0.214762 0.216404 0.222770 0.230530 0.238753 0.249684 0.250011 0.252762 0.264112 0.268058 0.277173 0.283032 0.289712 0.292408 0.296900 0.303482 0.308193 0.324186 0.330469 0.333674 0.338479 0.344402 0.353764 0.357990 0.361854 0.365550 0.368252 0.372180 0.376034 0.386762 0.390907 0.399591 0.402124 0.403360 0.416195 0.417753 0.420454 0.425491 0.428217 0.431536 0.436602 0.440876 0.446210 0.469940 0.472201 0.487818 0.496479 0.497892 0.516812 0.530837 0.531761 0.555618 0.564935 0.586031 0.591902 0.604975 0.614043 0.618160 0.633831 0.639369 0.648747 0.656417 0.665757 0.679246 0.681578 0.705644 0.727185 0.745460 0.774145 0.777260 0.838935 0.842371 0.854906 0.893302 0.895158 0.920348 0.932545 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22734 0.97807 1.00746 1.07598 0.87116 1.80207 1.79012 1.80318 0.21047 0.21219 0.21054 0.74483 0.59328 0.75600 0.69453 0.35652 0.73053 1.15982 0.83013 0.89094 0.79047 0.86042 1.14468 0.88149 -0.04724 0.25370 0.27756 1.15911 0.83112 0.82204 0.76015 0.92682 0.97197 1.20115 0.11946 0.19409 0.47595 1.17424 0.81421 0.72039 0.63392 0.88089 0.87573 0.92589 0.11628 0.10940 0.19129 1.17431 0.81406 0.75569 0.37398 0.87732 0.88025 0.81995 -0.06334 0.05117 0.22898 1.17434 0.81383 0.74969 0.46706 0.89220 0.90391 0.80901 -0.18142 -0.19124 0.15037 1.17433 0.81419 0.71372 0.80559 0.82330 0.91989 0.89672 0.11696 0.22556 0.23386 1.17441 0.81382 0.73449 0.73008 0.93028 0.83567 0.80459 0.08842 0.04812 0.22321 1.17439 0.81400 0.75467 0.54863 0.94738 0.89283 0.76893 0.15160 0.07398 0.22269 1.17438 0.81407 0.75295 0.52594 0.92255 0.90892 0.78479 0.15088 -0.00498 0.23695 1.17440 0.81415 0.75284 0.52675 0.90575 0.92684 0.77771 -0.03292 0.16274 0.23601 1.17442 0.81416 0.75608 0.52349 0.92619 0.90634 0.76941 0.09429 0.05410 0.21806 1.17440 0.81409 0.77040 0.27079 0.84654 0.92545 0.80100 -0.08323 -0.20451 0.19328 1.17430 0.81407 0.74033 0.57320 0.90769 0.91680 0.81662 0.12441 0.22613 0.27778 1.17444 0.81406 0.76011 0.37446 0.90084 0.91511 0.75147 -0.20655 -0.19424 0.20352 1.17432 0.81414 0.74879 0.54472 0.94802 0.89582 0.78912 0.11599 0.11189 0.24752 1.17438 0.81411 0.74933 0.55090 0.92648 0.90573 0.78452 0.20240 0.09303 0.26453 1.17443 0.81412 0.75639 0.51911 0.91420 0.93968 0.74668 -0.07064 0.13509 0.24897 1.17420 0.81432 0.72323 0.73400 0.88726 0.91955 0.92356 0.17854 0.23068 0.22738 0.50873 0.28312 0.50614 0.24147 0.50845 0.21471 0.51024 0.23004 0.51271 0.22454 0.51446 0.24109 0.51594 0.25573 0.51563 0.25420 0.49727 0.21118 0.51520 0.26914 0.51150 0.21927 0.51639 0.25307 0.51615 0.26251 0.51123 0.26261 0.50803 0.26254 0.50834 0.26409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N C 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 H 0.194704 -0.041957 -0.461850 -0.442232 0.087613 0.412252 -0.724119 -0.383085 -0.349088 -0.266434 -0.244271 -0.236538 0.491797 -0.571334 0.506767 -0.390327 -0.465411 -0.178014 -0.812740 0.208150 0.252384 0.276844 0.259716 0.262745 0.244453 0.228326 0.230178 0.291549 0.215664 0.269227 0.230536 0.221337 0.226159 0.229434 0.227566 0.00000 6.14646338e-01 -8.75267218e-01 -3.63891925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5623 -2.2247 -0.9249 2.8715 -112.8683 -103.3946 -126.3742 -7.3682 2.8121 0.2729 1.3440 10.8178 -12.1618 -7.3682 2.8121 0.2729 108.2089 53.2947 -23.9952 26.6639 48.6251 -5.3626 19.1722 12.6122 -18.1175 -5.0675 -8539.8915 -1720.1856 -249.4835 -486.7985 11.9846 -283.9906 79.8497 23.0050 101.1736 -1762.3290 -1696.5200 -373.6891 42.1364 41.6029 -109.0066 0 -1125.7829559 6.769E-9 1.012E-5 0.9992492,8.0427669,-9.042016,-5.4780843,2.0907296,0.2028841 C01 [X(C16H16N2S1)] 0.6146463 -0.8752672 -0.3638919 @ -0.000014348 0.000017072 0.000003950 -0.000028209 0.000009038 -0.000012290 -0.000000615 -0.000005475 -0.000008737 0.000017674 -0.000007831 -0.000022933 0.000034844 0.000007791 0.000023145 -0.000010312 0.000028053 -0.000003345 0.000004166 -0.000018240 0.000002249 -0.000026837 -0.000013376 0.000017995 0.000021568 -0.000021867 -0.000001293 0.000012982 0.000007626 -0.000001397 -0.000017985 0.000006440 0.000003121 0.000008536 0.000012483 -0.000002118 0.000011377 0.000004544 0.000017090 -0.000007527 -0.000009899 -0.000013439 0.000006325 0.000001898 -0.000009307 -0.000008938 -0.000009454 0.000000701 -0.000000260 -0.000004344 0.000007401 0.000005531 0.000003298 -0.000007469 -0.000004259 -0.000004436 -0.000004109 -0.000000835 -0.000001130 0.000013307 -0.000007613 0.000002364 0.000001350 -0.000007610 0.000001231 0.000004629 0.000000311 0.000002911 -0.000006481 0.000003251 0.000003231 -0.000002461 -0.000001212 0.000001561 0.000004746 0.000003097 0.000004031 0.000002289 0.000001293 0.000003710 -0.000000565 -0.000002193 -0.000002663 0.000010592 0.000000673 -0.000001584 -0.000006176 0.000000794 0.000001370 -0.000001226 0.000002454 -0.000003034 -0.000002409 0.000001806 -0.000001952 -0.000003362 0.000002174 -0.000004856 -0.000005723 0.000002984 -0.000001198 0.000002251 -0.000003087 -0.000007313 0.000000028 252.24959999999987 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000289141 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24959999999987 0 1 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25282.inp" -scrdir="/scratch/" chk=000289141-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 000289141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 14 14 12 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 1 31.9720718 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 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 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000041 0.033170 0.008670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.3944322923 230 532 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.24959999999987 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507910 0.000000 5.331858 1.369262 0.000000 2.821109 2.499234 2.813771 0.000000 3.214029 1.330791 2.333828 1.527936 0.000000 2.858602 2.390345 3.666713 2.634822 1.483641 0.000000 1.885425 3.811609 4.315273 1.533453 2.577541 2.976685 0.000000 1.837267 3.697576 4.867612 3.095123 2.557405 1.428268 2.759892 0.000000 4.161590 2.800915 4.162585 3.914195 2.517641 1.427698 4.345900 2.440421 0.000000 2.786512 4.841937 6.108476 4.506785 3.848715 2.474167 4.033925 1.414834 2.814212 0.000000 4.660209 4.191472 5.556077 5.100685 3.818688 2.474049 5.247530 2.824401 1.405356 2.442284 0.000000 4.116222 5.044772 6.400731 5.346099 4.345430 2.863472 5.126519 2.451266 2.444139 1.409829 1.417107 0.000000 6.700013 2.418197 1.413770 4.225998 3.630669 4.806023 5.726751 6.098855 4.991328 7.243958 6.331904 7.348446 0.000000 7.665295 3.695041 2.433534 5.017985 4.767090 6.070434 6.517920 7.294584 6.372155 8.514211 7.730296 8.709327 1.418785 0.000000 9.024550 4.883109 3.740495 6.416709 6.056120 7.272245 7.920128 8.550847 7.397311 9.706616 8.698892 9.777088 2.466532 1.415478 0.000000 7.324263 2.853793 2.472073 5.150199 4.184525 5.023752 6.583988 6.398722 4.809497 7.347035 6.006073 7.184530 1.419633 2.458971 2.858606 0.000000 9.486853 5.098824 4.239655 7.047994 6.390961 7.406125 8.549512 8.756313 7.264010 9.773334 8.453742 9.644081 2.826448 2.437404 1.417955 2.459829 0.000000 8.722341 4.260156 3.741535 6.503354 5.590582 6.407966 7.959017 7.785843 6.086964 8.687478 7.196341 8.434396 2.434447 2.809825 2.456501 1.407940 1.415460 0.000000 10.136178 6.228853 4.978723 7.451063 7.310904 8.612119 8.919933 9.837698 8.838936 11.053153 10.165497 11.205293 3.857264 2.546596 1.520122 4.378701 2.557932 3.856126 0.000000 3.796257 2.735189 2.632920 1.114732 2.165622 3.424228 2.148073 4.046263 4.534611 5.430002 5.799405 6.179963 3.956944 4.545574 5.945894 5.036942 6.701189 6.311770 6.872003 0.000000 3.066514 2.882320 2.937560 1.111267 2.168495 3.279672 2.169183 3.622218 4.560616 5.013876 5.723704 5.915132 4.267143 4.913464 6.301628 5.278095 7.014565 6.573009 7.249520 1.786586 0.000000 2.454555 4.087743 4.680306 2.193605 2.896534 3.073885 1.102765 2.903206 4.261643 4.011080 5.083005 4.986443 6.047520 6.883226 8.256127 6.821400 8.827548 8.189269 9.284836 2.481206 3.097662 0.000000 2.431602 4.666295 4.935321 2.190301 3.525742 4.055060 1.101866 3.736078 5.439807 4.942387 6.328298 6.125267 6.326984 6.932172 8.347445 7.326590 9.118021 8.662774 9.203261 2.534068 2.460990 1.798530 0.000000 5.019942 2.442545 3.701404 4.184180 2.687642 2.162798 4.902068 3.423356 1.093803 3.907894 2.178387 3.441495 4.283345 5.684325 6.593301 3.916140 6.348306 5.129778 8.066106 4.604185 4.818400 4.807394 5.973905 0.000000 2.875317 5.810631 7.022786 5.141684 4.726422 3.458942 4.405534 2.171923 3.909335 1.095328 3.438930 2.178534 8.212767 9.440703 10.669315 8.383026 10.790871 9.733166 11.980515 6.090874 5.571364 4.404709 5.152110 5.002944 0.000000 5.755528 4.830110 6.155304 6.053248 4.686092 3.461110 6.286184 3.919751 2.169615 3.436974 1.095394 2.183620 6.741124 8.155120 8.992314 6.198228 8.582234 7.251700 10.491100 6.674769 6.681473 6.068482 7.376730 2.510555 4.348280 0.000000 4.959463 6.111687 7.473516 6.417003 5.440674 3.958823 6.103114 3.441884 3.439772 2.173957 2.188121 1.095366 8.378122 9.754249 10.785090 8.129996 10.583531 9.330043 12.231440 7.255269 6.969562 5.921721 7.061973 4.353231 2.508318 2.524991 0.000000 5.174596 2.100110 1.027202 2.451344 2.583145 4.052972 3.944502 5.066073 4.812531 6.408129 6.202952 6.894855 2.097248 2.587229 3.999209 3.379228 4.783620 4.530617 5.001477 2.052794 2.428368 4.402689 4.364114 4.506328 7.227030 6.904641 7.986517 0.000000 7.496944 4.019421 2.652419 4.768052 4.861879 6.280097 6.209354 7.384985 6.799373 8.691365 8.191544 9.050447 2.183446 1.099490 2.176462 3.452926 3.433977 3.909306 2.743741 4.173100 4.575993 6.626195 6.459998 6.237284 9.546628 8.727963 10.125118 2.357028 0.000000 6.859806 2.520687 2.703791 5.002958 3.787589 4.339933 6.324411 5.723531 3.908754 6.535748 5.016358 6.243692 2.173374 3.442878 3.950590 1.092149 3.458312 2.190878 5.470620 5.066656 5.235770 6.506539 7.181764 2.973722 7.596233 5.144454 7.146928 3.720861 4.346225 0.000000 10.572307 6.171851 5.335544 8.143266 7.473413 8.451256 9.644709 9.810151 8.234545 10.791058 9.372981 10.599738 3.922326 3.432421 2.179261 3.448822 1.095897 2.182149 2.765818 7.782018 8.095234 9.912365 10.206323 7.284040 11.818541 9.423484 11.507881 5.862045 4.341477 4.362334 0.000000 9.337133 4.921087 4.631758 7.300253 6.237511 6.858666 8.707585 8.237441 6.324766 8.999532 7.281913 8.582424 3.427178 3.905898 3.446246 2.165480 2.176591 1.096081 4.732683 7.186056 7.413342 8.893139 9.482002 5.320282 10.064103 7.176788 9.394542 5.497731 5.005383 2.519840 2.506943 0.000000 11.112789 7.058118 5.879702 8.455693 8.209135 9.448119 9.938298 10.716709 9.555379 11.883130 10.838350 11.942969 4.643666 3.464241 2.177963 4.891942 2.657534 4.069637 1.103328 7.898198 8.273261 10.277812 10.262323 8.716200 12.840052 11.075362 12.940429 6.005765 3.814279 5.968077 2.403352 4.753022 0.000000 10.115598 6.490187 5.201992 7.496949 7.489256 8.831752 8.957506 9.971173 9.182968 11.221356 10.517793 11.471943 4.223461 2.885101 2.181989 4.888147 3.280157 4.494293 1.106554 6.977921 7.136868 9.438267 9.150367 8.496456 12.097189 10.916236 12.509765 5.093642 2.829168 5.956743 3.516129 5.392994 1.784109 0.000000 10.233484 6.465064 5.174031 7.461218 7.458977 8.808479 8.858254 10.014521 9.099752 11.270316 10.457560 11.475468 4.207454 2.858873 2.182811 4.892266 3.305711 4.515187 1.106294 6.742230 7.342031 9.146270 9.076197 8.345877 12.181594 10.818458 12.520629 5.064153 2.777837 5.963119 3.556551 5.423272 1.784715 1.780599 0.000000 C16H16N2S 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 0 252.24959999999987 AuxInfo=1/0/N:19,11,12,18,17,16,9,10,4,7,14,15,13,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35SN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s3;s13;s14;s13;s15;s16s17;s15;s4;s4;s7;s7;s9;s10;s11;s12;s3;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7667835 0.1484240 0.1261004 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= 11325 NPrTT= 57062 LenC2= 9615 LenP2D= 30538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1125.45514839977 -1125.50393392079 -0.048785521022 -1125.68207870165 -0.178144780858 -1125.12167338915 0.560405312494 -1125.72017792131 -0.598504532157 -1125.78084826239 -0.060670341080 -1125.78264802826 -0.001799765868 -1125.78283506393 -0.000187035669 -1125.78288728303 -0.000052219105 -1125.78289445198 -0.000007168946 -1125.78302099435 -0.000126542375 -1125.78302047633 0.000000518026 -1125.78302125673 -0.000000780397 -1125.78302136329 -0.000000106562 -1125.78302138841 -0.000000025126 -1125.78302138868 -0.000000000266 -1125.78302138877 -0.000000000094 -1125.78302138881 -0.000000000037 -1125.78302139 18 1.120937488554e+03 -5.413090202070e+03 1.777975259834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036440. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.22D+03 2.93D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.56D+02 3.02D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.88D-01 8.65D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.06D-04 1.15D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 8.64D-08 3.03D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.68D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.11D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.370 12.460 229.057 -7.208 0.068 98.025 708.009 18.664 463.021 -27.564 5.499 163.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2533.400S 2018-04-13T20:37:54.000+02:00 -88.08701 -14.06046 -14.03506 -9.94920 -9.94620 -9.93980 -9.93705 -9.92874 -9.92232 -9.91503 -9.90685 -9.90614 -9.90253 -9.90204 -9.90190 -9.90112 -9.89497 -9.89390 -9.89214 -7.68841 -5.71140 -5.70712 -5.69740 -0.94184 -0.81032 -0.78392 -0.75762 -0.74500 -0.69608 -0.69086 -0.68563 -0.65841 -0.64259 -0.61982 -0.58212 -0.57373 -0.55688 -0.54483 -0.51765 -0.50471 -0.48200 -0.46168 -0.44310 -0.43677 -0.43074 -0.40872 -0.40124 -0.39155 -0.38661 -0.38095 -0.37759 -0.37229 -0.36859 -0.36171 -0.35770 -0.34925 -0.33806 -0.33529 -0.31368 -0.30932 -0.30384 -0.30285 -0.29776 -0.28218 -0.25817 -0.24388 -0.23092 -0.22267 -0.21394 -0.19014 -0.16788 -0.07395 -0.03548 -0.03417 -0.01644 0.00059 0.00907 0.03225 0.04137 0.08713 0.09253 0.10095 0.10341 0.10518 0.11645 0.12287 0.13101 0.13488 0.14201 0.14314 0.14770 0.14991 0.15373 0.15581 0.16366 0.16635 0.17109 0.18203 0.19304 0.19856 0.21478 0.21640 0.22276 0.23052 0.23872 0.24968 0.25001 0.25274 0.26410 0.26803 0.27713 0.28303 0.28968 0.29237 0.29687 0.30347 0.30818 0.32419 0.33044 0.33367 0.33852 0.34439 0.35375 0.35799 0.36187 0.36554 0.36825 0.37217 0.37600 0.38677 0.39090 0.39955 0.40210 0.40337 0.41620 0.41774 0.42044 0.42547 0.42820 0.43154 0.43659 0.44088 0.44621 0.46994 0.47216 0.48783 0.49648 0.49789 0.51681 0.53083 0.53174 0.55561 0.56492 0.58600 0.59190 0.60497 0.61402 0.61815 0.63382 0.63937 0.64874 0.65643 0.66577 0.67922 0.68160 0.70563 0.72716 0.74545 0.77416 0.77728 0.83893 0.84236 0.85489 0.89330 0.89516 0.92035 0.93255 0.93674 0.95406 0.96656 0.97153 0.97486 1.00178 1.02137 1.02772 1.06144 1.06496 1.06976 1.08328 1.09190 1.10954 1.12569 1.14026 1.15929 1.17463 1.18158 1.22264 1.23566 1.26382 1.27915 1.30420 1.31932 1.35379 1.44359 1.46217 1.47542 1.55467 5.13676 5.16149 5.24349 7.48315 22.29314 22.31935 22.51303 22.55297 22.56024 22.56605 22.57616 22.60690 22.62930 22.64707 22.66445 22.69076 22.69497 22.70817 22.78112 22.79034 31.48538 31.56526 191.74061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N C 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 H 0.194675 -0.042053 -0.461832 -0.442194 0.087642 0.412152 -0.724120 -0.383033 -0.348999 -0.266518 -0.244211 -0.236503 0.491810 -0.571329 0.506654 -0.390248 -0.465394 -0.177999 -0.812732 0.208147 0.252370 0.276849 0.259719 0.262746 0.244464 0.228308 0.230171 0.291543 0.215659 0.269206 0.230541 0.221339 0.226159 0.229441 0.227571 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 S N N C C C C C C C C C C C C C C C C 0.194675 -0.042053 -0.170289 0.018323 0.087642 0.412152 -0.187553 -0.383033 -0.086252 -0.022054 -0.015902 -0.006332 0.491810 -0.355670 0.506654 -0.121042 -0.234853 0.043340 -0.129561 0.00000 -5.47845068e-01 -8.76571514e-01 4.55862775e-01 3.88370140e+02 1.24601919e+01 2.29056567e+02 -7.20849361e+00 6.83825387e-02 9.80252799e+01 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