Gaussian 09 GINC-KIMIK2031 CBGUSER 000245222 EM64L-G09RevD.01 22-Jan-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 240.26379999999983 0 1 AuxInfo=1/0/N:16,9,8,10,15,12,7,13,11,14,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:28SSNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s3;s7;s8;s1s9;s3s5;s3s4;s4s11;s2s6s13;s5s6;s2;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1529.inp" -scrdir="/scratch/" chk=000245222.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 000245222 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 7 10 14 16 7 11 12 12 13 11 15 14 15 8 17 9 18 19 10 20 21 22 23 13 24 14 25 26 27 28 1.8405 1.8238 1.7391 1.8001 1.4633 1.4008 1.4346 1.3378 1.4037 1.3721 1.3547 1.3502 1.383 1.5326 1.1246 1.5349 1.1097 1.1083 1.5231 1.1098 1.1077 1.1046 1.1043 1.4487 1.0841 1.4128 1.1024 1.0989 1.0987 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 7 7 11 12 11 14 1 1 1 3 3 8 7 7 7 9 9 18 8 8 8 10 10 20 1 1 1 9 9 22 3 3 5 3 3 4 4 4 11 2 2 6 5 5 6 2 2 2 26 26 27 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 11 12 12 13 15 15 3 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 5 13 13 4 24 24 11 14 14 6 13 13 6 25 25 26 27 28 27 28 28 96.2762 104.4819 125.7261 128.2206 106.0325 106.15 113.6939 118.9295 107.1091 106.194 109.1875 113.1672 108.9984 111.9778 109.2182 111.1013 110.3573 110.1272 110.7944 105.2015 109.2888 110.0738 110.3999 110.4147 110.9519 105.6701 105.2226 109.1248 109.8058 112.6897 112.4903 107.4633 129.9519 105.8149 124.2332 112.3193 121.6359 126.0352 109.6828 134.1412 116.1759 120.4757 119.238 120.2863 126.6803 117.3764 115.9432 111.9029 111.9383 107.9758 107.0895 108.917 108.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 16 16 14 14 14 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 12 12 15 15 11 11 15 15 14 14 1 1 1 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 3 3 5 5 4 4 11 11 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 7 7 7 10 10 10 14 14 16 16 16 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 3 8 17 9 22 23 6 13 26 27 28 1 8 17 1 8 17 5 13 5 13 4 24 4 24 3 24 11 14 3 13 6 25 2 13 5 25 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 4 14 4 14 2 6 2 6 -125.7004 -4.5 116.4102 -17.3219 -138.4854 103.9675 0.1574 -179.891 60.0001 -60.2245 179.8546 -134.7419 108.5709 -16.7291 47.1513 -69.5359 165.164 1.2609 -178.6732 179.7135 -0.2207 178.6128 -2.4482 0.2119 179.1508 -0.1035 -178.9864 -0.0424 179.8203 179.72 -0.3567 0.2183 -179.8347 179.9862 0.0351 -0.0659 179.9865 25.4002 -96.2766 147.4298 142.6255 20.9488 -95.3448 -93.6951 144.6281 28.3345 -40.2028 81.2201 -162.503 82.061 -156.5161 -40.2392 -161.9688 -40.5459 75.731 34.9148 153.7175 -84.6047 -86.3014 32.5012 154.179 156.8834 -84.314 37.3638 0.1705 -179.7198 -179.7685 0.3413 0.0314 179.983 179.8874 -0.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7194 LenP2D= 23059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.73D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00369 0.00473 0.00587 0.01175 0.01189 0.01676 0.01690 0.01731 0.01861 0.02058 0.02123 0.02152 0.02678 0.03046 0.03889 0.04570 0.04928 0.05031 0.05290 0.05492 0.05645 0.06131 0.07384 0.07469 0.07782 0.08401 0.09757 0.10007 0.10422 0.10917 0.11612 0.14510 0.15160 0.15994 0.16002 0.16020 0.16093 0.19654 0.20233 0.21270 0.21794 0.23220 0.24378 0.24692 0.24979 0.25000 0.25018 0.25144 0.25303 0.26552 0.28190 0.28392 0.29603 0.31063 0.31396 0.32630 0.32749 0.32815 0.32994 0.33186 0.33317 0.33481 0.33818 0.33880 0.34073 0.34565 0.35529 0.36224 0.39096 0.42370 0.42556 0.46142 0.47088 0.49454 0.52552 0.54192 0.55298 RFO step: Lambda=-9.56272877D-07. 1 2 3 0.00151178 0.00000168 0.00000000 0.00000114 0.00000085 0.00000085 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 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 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 3.63956 3.59786 3.41418 3.55717 2.76758 2.64492 2.65729 2.54099 2.65978 2.56961 2.57830 2.57921 2.59193 2.92471 2.08248 2.91297 2.09129 2.08748 2.91486 2.09025 2.08902 2.07987 2.08352 2.70385 2.05399 2.68367 2.06631 2.07591 2.07583 2.08067 1.61163 1.74499 2.18230 2.24906 1.85182 1.81967 1.95498 2.07819 1.94759 1.85029 1.87745 1.98361 1.85442 1.94923 1.88055 1.90582 1.92029 1.91719 1.95891 1.88079 1.86605 1.92076 1.94498 1.91357 1.93674 1.88200 1.84004 1.87928 1.89971 1.96865 1.95506 1.91695 2.23194 1.84183 2.20938 1.98116 2.12363 2.17775 1.93026 2.33321 2.01971 2.09837 2.10272 2.08209 2.22199 2.03571 2.02548 1.91529 1.91675 1.83596 1.91457 1.93971 1.94018 -2.31274 -0.14460 1.94296 -0.33008 -2.43578 1.77021 0.00869 -3.13308 1.04822 -1.05773 3.13618 -2.21430 1.97771 -0.17282 0.93220 -1.15897 2.97368 0.00360 -3.12924 3.14122 0.00838 3.12936 -0.04887 -0.00806 3.09691 0.00391 -3.09973 0.00172 3.13871 -3.13922 -0.00813 0.00586 -3.13622 3.13978 -0.00164 -0.00131 3.14076 0.59129 -1.49032 2.73201 2.73681 0.65521 -1.40565 -1.44861 2.75297 0.69211 -0.87796 1.19919 -2.99707 1.19640 -3.00965 -0.92272 -2.99476 -0.91762 1.16931 0.73071 2.77682 -1.33282 -1.35109 0.69502 2.86857 2.85502 -1.38205 0.79149 -0.00650 3.13879 -3.13949 0.00580 0.00461 -3.13716 3.14141 -0.00035 0.00018 -0.00001 0.00023 0.00003 0.00000 0.00015 -0.00006 0.00011 0.00019 0.00010 0.00007 0.00009 -0.00001 0.00009 -0.00001 -0.00008 -0.00011 0.00004 0.00008 -0.00014 0.00006 0.00004 -0.00006 -0.00010 0.00002 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00012 -0.00005 -0.00004 0.00009 0.00002 -0.00001 -0.00003 0.00008 -0.00002 -0.00003 -0.00007 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00011 0.00006 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00004 -0.00005 -0.00006 0.00009 -0.00002 0.00012 0.00001 -0.00012 0.00000 0.00007 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00005 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00030 0.00010 0.00010 0.00026 0.00012 0.00005 -0.00007 0.00007 0.00001 -0.00001 0.00004 -0.00005 -0.00001 0.00009 0.00002 -0.00001 0.00002 -0.00002 -0.00008 0.00001 -0.00001 -0.00003 0.00000 0.00007 -0.00001 -0.00006 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00009 0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00005 0.00000 -0.00016 0.00007 0.00003 -0.00001 -0.00019 0.00003 -0.00011 0.00022 0.00004 -0.00018 -0.00006 0.00017 -0.00012 0.00014 0.00005 -0.00017 -0.00005 -0.00012 0.00029 -0.00006 0.00010 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00009 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00006 -0.00002 -0.00004 0.00005 -0.00012 -0.00010 -0.00009 0.00011 0.00009 0.00010 0.00082 0.00067 0.00072 -0.00081 -0.00102 -0.00104 0.00000 0.00027 0.00001 0.00002 0.00000 -0.00202 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-0.00013 0.00013 -0.00032 -0.00006 0.00025 -0.00002 -0.00008 0.00009 -0.00030 0.00012 0.00016 -0.00002 0.00004 -0.00001 -0.00032 0.00025 0.00007 -0.00003 0.00013 -0.00010 0.00002 -0.00007 -0.00004 0.00007 0.00004 -0.00003 -0.00137 -0.00116 -0.00105 0.00067 0.00104 0.00073 0.00006 -0.00066 -0.00022 -0.00028 -0.00019 0.00354 0.00346 0.00316 0.00292 0.00285 0.00255 -0.00137 -0.00091 -0.00088 -0.00042 0.00118 0.00043 0.00066 -0.00009 -0.00059 0.00019 0.00030 0.00091 0.00114 0.00059 -0.00104 0.00062 -0.00072 -0.00001 0.00079 -0.00086 0.00142 0.00125 0.00075 0.00188 0.00171 0.00121 0.00183 0.00166 0.00116 -0.00105 -0.00065 -0.00005 -0.00078 -0.00038 0.00021 -0.00038 0.00002 0.00061 0.00019 -0.00006 -0.00001 -0.00019 -0.00043 -0.00038 -0.00083 -0.00107 -0.00102 0.00008 -0.00040 0.00053 0.00005 -0.00027 -0.00099 0.00035 -0.00036 0.00099 0.00017 0.00063 0.00025 -0.00015 0.00031 -0.00013 0.00017 0.00037 0.00015 0.00015 0.00014 -0.00004 0.00015 -0.00005 -0.00030 -0.00026 0.00011 0.00027 -0.00035 0.00014 0.00008 -0.00017 -0.00027 0.00005 -0.00011 0.00003 -0.00005 -0.00003 -0.00005 -0.00031 -0.00046 -0.00013 -0.00016 0.00029 0.00012 -0.00004 -0.00007 0.00050 -0.00020 -0.00038 -0.00009 -0.00022 0.00039 -0.00032 0.00011 -0.00020 0.00004 -0.00005 0.00042 -0.00025 0.00016 -0.00037 0.00015 -0.00037 0.00068 -0.00005 -0.00018 0.00001 -0.00003 -0.00012 0.00035 0.00002 -0.00011 0.00009 -0.00027 0.00012 0.00006 -0.00001 0.00006 -0.00005 -0.00035 0.00023 0.00012 -0.00005 0.00009 -0.00004 -0.00010 -0.00017 -0.00013 0.00018 0.00013 0.00007 -0.00055 -0.00049 -0.00033 -0.00014 0.00002 -0.00031 0.00006 -0.00039 -0.00021 -0.00027 -0.00018 0.00151 0.00147 0.00118 0.00202 0.00197 0.00169 -0.00102 -0.00130 -0.00143 -0.00172 0.00228 -0.00018 0.00271 0.00026 -0.00243 0.00011 0.00124 0.00145 0.00025 0.00059 -0.00079 0.00021 -0.00035 0.00010 0.00048 -0.00051 0.00108 0.00115 0.00069 0.00151 0.00158 0.00112 0.00144 0.00152 0.00106 -0.00128 -0.00116 -0.00044 -0.00132 -0.00120 -0.00048 -0.00079 -0.00067 0.00005 0.00090 0.00063 0.00098 0.00077 0.00050 0.00085 0.00006 -0.00021 0.00014 0.00034 0.00017 0.00006 -0.00011 -0.00003 -0.00048 0.00019 -0.00026 3.64055 3.59804 3.41481 3.55742 2.76742 2.64523 2.65716 2.54116 2.66016 2.56976 2.57844 2.57935 2.59189 2.92486 2.08243 2.91267 2.09103 2.08759 2.91513 2.08990 2.08917 2.07995 2.08335 2.70358 2.05404 2.68356 2.06634 2.07586 2.07580 2.08061 1.61132 1.74453 2.18218 2.24890 1.85210 1.81980 1.95495 2.07812 1.94809 1.85009 1.87707 1.98352 1.85420 1.94963 1.88023 1.90593 1.92009 1.91723 1.95886 1.88121 1.86580 1.92093 1.94460 1.91372 1.93637 1.88268 1.83999 1.87910 1.89973 1.96862 1.95494 1.91730 2.23196 1.84172 2.20948 1.98089 2.12376 2.17782 1.93025 2.33327 2.01966 2.09802 2.10295 2.08222 2.22194 2.03581 2.02544 1.91519 1.91658 1.83583 1.91476 1.93984 1.94024 -2.31329 -0.14510 1.94263 -0.33021 -2.43577 1.76991 0.00875 -3.13347 1.04800 -1.05799 3.13600 -2.21280 1.97918 -0.17164 0.93421 -1.15700 2.97537 0.00258 -3.13054 3.13979 0.00666 3.13163 -0.04904 -0.00534 3.09717 0.00148 -3.09962 0.00296 3.14016 -3.13898 -0.00755 0.00507 -3.13601 3.13943 -0.00155 -0.00083 3.14025 0.59237 -1.48916 2.73271 2.73832 0.65679 -1.40452 -1.44717 2.75449 0.69317 -0.87924 1.19802 -2.99751 1.19508 -3.01084 -0.92319 -2.99555 -0.91829 1.16936 0.73161 2.77745 -1.33184 -1.35032 0.69552 2.86942 2.85508 -1.38226 0.79164 -0.00616 3.13896 -3.13943 0.00569 0.00458 -3.13764 -3.14158 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000052 0.008288 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394152e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 7 10 14 16 7 11 12 12 13 11 15 14 15 8 17 9 18 19 10 20 21 22 23 13 24 14 25 26 27 28 1.926 1.9039 1.8067 1.8824 1.4645 1.3996 1.4062 1.3446 1.4075 1.3598 1.3644 1.3649 1.3716 1.5477 1.102 1.5415 1.1067 1.1046 1.5425 1.1061 1.1055 1.1006 1.1025 1.4308 1.0869 1.4201 1.0934 1.0985 1.0985 1.101 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 14 7 7 11 12 11 14 1 1 1 3 3 8 7 7 7 9 9 18 8 8 8 10 10 20 1 1 1 9 9 22 3 3 5 3 3 4 4 4 11 2 2 6 5 5 6 2 2 2 26 26 27 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 16 11 12 12 13 15 15 3 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 5 13 13 4 24 24 11 14 14 6 13 13 6 25 25 26 27 28 27 28 28 92.3396 99.9807 125.0368 128.8615 106.1013 104.2596 112.0123 119.0715 111.5888 106.0138 107.5702 113.6527 106.2506 111.6829 107.7477 109.1954 110.0245 109.8468 112.2375 107.7613 106.9168 110.0517 111.4389 109.6397 110.9672 107.8307 105.4266 107.6749 108.8456 112.7953 112.0165 109.833 127.8808 105.5289 126.5882 113.5121 121.6752 124.7761 110.5957 133.6831 115.7207 120.2276 120.4772 119.2952 127.3106 116.6379 116.0515 109.7383 109.8216 105.193 109.6969 111.1371 111.1639 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 10 10 10 7 7 7 16 16 14 14 14 11 11 11 12 12 12 7 7 12 12 7 7 11 11 13 13 12 12 15 15 11 11 15 15 14 14 1 1 1 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 3 3 5 5 4 4 11 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 7 7 7 10 10 10 14 14 16 16 16 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 3 8 17 9 22 23 6 13 26 27 28 1 8 17 1 8 17 5 13 5 13 4 24 4 24 3 24 11 14 3 13 6 25 2 13 5 25 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 4 14 4 14 2 6 2 -132.5104 -8.2852 111.3235 -18.9119 -139.5602 101.4258 0.4979 -179.512 60.0583 -60.6033 179.6901 -126.8703 113.3147 -9.9018 53.4108 -66.4042 170.3793 0.2063 -179.2923 179.9784 0.4799 179.2989 -2.7998 -0.4615 177.4398 0.2239 -177.6017 0.0987 179.8346 -179.8642 -0.466 0.3356 -179.6922 179.896 -0.0942 -0.0753 179.9524 33.8784 -85.3889 156.5328 156.8079 37.5407 -80.5376 -82.9994 157.7333 39.655 -50.3032 68.7084 -171.7194 68.5485 -172.44 -52.8678 -171.5871 -52.5756 66.9966 41.8664 159.0999 -76.3648 -77.4118 39.8217 164.3569 163.5806 -79.1859 45.3493 -0.3724 179.8396 -179.8795 0.3325 0.2639 -179.7459 -180.0105 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.26379999999983 AuxInfo=1/0/N:16,9,8,10,15,12,7,13,11,14,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:28SSNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s3;s7;s8;s1s9;s3s5;s3s4;s4s11;s2s6s13;s5s6;s2;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.378479 0.000000 2.667108 4.989502 0.000000 4.403681 3.279732 2.303391 0.000000 4.625678 4.585987 2.512643 3.645007 0.000000 6.546654 2.688729 4.112523 3.762465 2.446645 0.000000 1.840540 6.423747 1.463290 3.716040 3.139384 5.242323 0.000000 2.703680 7.215817 2.500939 4.440190 4.101466 6.138979 1.532609 0.000000 2.665510 8.590398 3.720243 5.614853 5.452646 7.578789 2.500724 1.534936 0.000000 1.823786 8.604458 3.782092 5.445309 5.865421 7.863738 2.729049 2.494108 1.523145 0.000000 3.895101 4.044329 1.400840 2.332125 1.372066 2.736136 2.549002 3.552172 4.915902 5.128128 0.000000 3.167622 4.565221 1.434645 1.337784 3.616682 4.524713 2.607118 3.297034 4.338380 4.107980 2.265095 0.000000 4.764048 2.724075 2.273151 1.403668 2.493532 2.396529 3.699684 4.574009 5.923379 5.976247 1.448696 2.191936 0.000000 6.074420 1.739057 3.586473 2.593956 2.846953 1.350232 4.935794 5.805482 7.215960 7.347042 2.429110 3.591771 1.412830 0.000000 5.892414 3.969507 3.644983 4.109148 1.354672 1.382991 4.466738 5.380311 6.777949 7.183880 2.282879 4.476352 2.731768 2.354230 0.000000 8.817813 1.800125 6.378182 4.980828 5.323165 2.931817 7.732440 8.552250 9.989538 10.116208 5.207132 6.199203 4.140716 2.798302 4.300936 0.000000 2.452117 6.702246 2.115979 4.395135 2.739493 5.094197 1.124598 2.214430 3.070595 3.454457 2.667645 3.478535 4.040773 5.074617 4.084672 7.809725 0.000000 3.252081 6.819723 2.563055 3.986096 4.400992 6.102352 2.191986 1.109665 2.181649 2.931657 3.615948 2.918070 4.332071 5.586944 5.559915 8.248595 3.075158 0.000000 3.634717 7.447650 3.060891 5.014287 3.981876 6.083849 2.181498 1.108278 2.189101 3.447518 3.758279 4.043213 4.889887 5.954749 5.198431 8.619943 2.393891 1.761985 0.000000 3.106523 9.252687 4.324352 6.417546 5.668170 7.961207 2.928903 2.181071 1.109807 2.175064 5.378576 5.170412 6.548104 7.766607 7.005473 10.544095 3.105425 3.073068 2.419008 0.000000 3.642316 9.170620 4.505974 6.178988 6.276842 8.301264 3.452755 2.183652 1.107700 2.180274 5.693193 4.937161 6.590531 7.881979 7.560808 10.603758 4.079876 2.411490 2.641599 1.767130 0.000000 2.422037 9.592933 4.750885 6.450430 6.698785 8.778404 3.604537 3.437766 2.199542 1.104565 6.058274 5.120701 6.958460 8.313124 8.032360 11.085380 4.126117 3.982562 4.263883 2.406434 2.720340 0.000000 2.431157 8.565490 4.059396 5.307664 6.383039 8.162039 3.331700 2.979480 2.196885 1.104308 5.457421 4.001860 6.072927 7.480484 7.644403 10.179425 4.247833 3.011385 4.010021 3.078125 2.432444 1.780915 0.000000 2.968304 5.436226 2.205652 2.161284 4.611434 5.603889 2.917729 3.352461 4.067459 3.593359 3.295805 1.084060 3.247701 4.625722 5.542268 7.139271 3.951348 2.869976 4.282000 5.016282 4.550643 4.583318 3.243144 0.000000 6.653967 4.800958 4.585292 5.211121 2.103312 2.112344 5.205350 6.072404 7.426917 7.928171 3.289263 5.529911 3.833260 3.326370 1.102421 4.779061 4.632554 6.359020 5.742109 7.516163 8.221041 8.715160 8.481628 6.581238 0.000000 8.833619 2.433882 6.523567 5.347894 5.236077 2.858027 7.813807 8.780040 10.184962 10.263264 5.288625 6.487844 4.383804 3.025499 4.126621 1.098874 7.767568 8.605734 8.844609 10.658812 10.889707 11.174374 10.414673 7.462188 4.466660 0.000000 9.083563 2.434205 6.529619 5.351063 5.238832 2.859619 7.814469 8.507570 9.998437 10.288705 5.292990 6.492434 4.386872 3.027886 4.128879 1.098678 7.832386 8.205570 8.439552 10.509790 10.567409 11.279997 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4.542752 5.200728 2.096401 2.096237 5.135752 6.086184 7.266157 7.843409 3.255546 5.479660 3.819371 3.325200 1.093444 4.699140 4.486737 6.596835 5.712481 7.098668 8.114966 8.555100 8.455492 6.531457 0.000000 8.835249 2.479276 6.463801 5.360521 5.161409 2.782600 7.727317 8.762411 10.145431 10.339022 5.210480 6.467897 4.366694 2.997604 4.025787 1.098523 7.590990 8.787797 8.666964 10.350664 10.963051 11.197218 10.589870 7.451983 4.348874 0.000000 9.130546 2.480385 6.475067 5.373495 5.167846 2.785025 7.735403 8.499515 9.978948 10.394457 5.221103 6.482046 4.376764 3.003912 4.029647 1.098479 7.639060 8.452176 8.229362 10.225638 10.667695 11.333660 10.603714 7.476352 4.350383 1.796340 0.000000 9.841148 2.417014 7.311885 5.766312 6.383371 3.992461 8.687343 9.543588 11.004191 11.211283 6.185105 7.033203 5.069382 3.774524 5.348420 1.101041 8.722431 9.377403 9.438964 11.348206 11.715595 12.151411 11.310440 7.922096 5.790357 1.814209 1.814464 0.000000 1.2697145 0.1968454 0.1837303 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7169 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.67D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1402.18626230109 -1402.18844924937 -0.002186948279 -1402.36482788140 -0.176378632038 -1402.35651035098 0.008317530421 -1402.40933802313 -0.052827672148 -1402.41635442399 -0.007016400856 -1402.41673866310 -0.000384239114 -1402.41678626181 -0.000047598712 -1402.41679121568 -0.000004953864 -1402.41684643572 -0.000055220042 -1402.41684615643 0.000000279289 -1402.41684670039 -0.000000543959 -1402.41684694504 -0.000000244654 -1402.41684695947 -0.000000014428 -1402.41684696114 -0.000000001669 -1402.41684696128 -0.000000000141 -1402.41684696132 -0.000000000041 -1402.41684696132 0.000000000005 -1402.41684696 18 1.397881740731e+03 -5.873697426210e+03 1.787837020550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28640359e+00 3.68753540e-01 -8.98777364e-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 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002836901 -0.002767838 0.043087506 -0.000501843 -0.042930663 0.000014971 0.017814473 -0.002398672 -0.003970577 0.004462283 -0.007231857 -0.000264180 -0.014746406 -0.003132400 -0.000302074 -0.001996871 0.020628118 -0.000140224 0.009053964 0.011279463 -0.001669408 0.000906784 0.002701403 -0.019005849 -0.010991255 0.010607101 -0.015272702 -0.017318259 -0.011654397 -0.006565093 0.015777815 -0.003990738 0.000583833 0.002903443 0.020872390 -0.001128337 -0.024599129 0.009176985 -0.000519209 -0.010672198 0.008034309 -0.000242989 0.009037010 -0.004726501 0.000294495 0.021948891 0.022108884 0.000668061 0.002577751 -0.014193541 -0.003790373 0.000448275 -0.000354963 0.005540374 -0.000485412 -0.000930896 0.001703828 0.002023844 -0.001857173 0.002639063 0.000436544 -0.000130152 0.000750121 0.001850249 0.001199183 -0.001321308 0.000976165 0.000470397 -0.001694786 -0.000821412 -0.001112463 0.000833199 -0.002328484 -0.005569067 -0.000041752 -0.001230566 0.000183982 0.001848292 -0.001080525 0.000235801 -0.002013406 -0.000608228 -0.004516695 -0.000021479 0.043087506 0.010532030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1402.43160168168 -1402.43170766702 -0.000105985342 -1402.43170701983 0.000000647192 -1402.43170833942 -0.000001319592 -1402.43187248095 -0.000164141533 -1402.43187249227 -0.000000011321 -1402.43187248228 0.000000009997 -1402.43187288247 -0.000000400195 -1402.43187290219 -0.000000019721 -1402.43187290253 -0.000000000334 -1402.43187290256 -0.000000000033 -1402.43187290257 -0.000000000013 -1402.43187290 12 1.397493201184e+03 -5.845886296483e+03 1.774148795863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 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 -88.100170 -88.088540 -14.079280 -14.018453 -14.011632 -14.011190 -9.989981 -9.987004 -9.985139 -9.978778 -9.972259 -9.950802 -9.940810 -9.928978 -9.926773 -9.918851 -7.701185 -7.689287 -5.724352 -5.718682 -5.712655 -5.711158 -5.708333 -5.697985 -0.968320 -0.909116 -0.853017 -0.824664 -0.777446 -0.738430 -0.705584 -0.685783 -0.672925 -0.628327 -0.599754 -0.595932 -0.576396 -0.546191 -0.518703 -0.496710 -0.483186 -0.456396 -0.445201 -0.435780 -0.422107 -0.416515 -0.405755 -0.388249 -0.383509 -0.381574 -0.367609 -0.356509 -0.347328 -0.337215 -0.332559 -0.321107 -0.313315 -0.296048 -0.289015 -0.269304 -0.249497 -0.246385 -0.237110 -0.210420 -0.203093 -0.201361 -0.082026 -0.054134 -0.032854 -0.012910 0.001530 0.013471 0.033850 0.063488 0.083757 0.087046 0.090229 0.096334 0.097714 0.112861 0.114426 0.130127 0.140012 0.148956 0.157491 0.162911 0.167340 0.168606 0.176646 0.184929 0.189599 0.199662 0.208316 0.214121 0.232671 0.234812 0.241458 0.247320 0.249918 0.257262 0.262620 0.274786 0.276228 0.282483 0.286991 0.298429 0.301862 0.313348 0.317983 0.322748 0.331573 0.341339 0.347467 0.366265 0.375859 0.381615 0.386561 0.400060 0.412609 0.415031 0.432264 0.441500 0.449490 0.463472 0.471433 0.485884 0.501695 0.512812 0.520041 0.545378 0.561025 0.571942 0.590988 0.602028 0.614530 0.622971 0.629908 0.647734 0.668796 0.677240 0.680196 0.691410 0.703830 0.716006 0.780292 0.796497 0.817525 0.830016 0.853506 0.868384 0.875986 0.896831 0.910811 0.941156 0.960719 0.987959 1.002487 1.019097 1.039464 1.066087 1.070407 1.076567 1.101813 1.123532 1.130416 1.133334 1.170596 1.203336 1.214388 1.245587 1.270901 1.346035 1.381519 1.422286 1.454033 1.510826 5.114641 5.133741 5.147800 5.154669 5.219554 5.225372 7.385518 7.455465 22.353522 22.439768 22.467387 22.486722 22.538794 22.548896 22.580617 22.601120 22.631493 22.707690 31.458920 31.508060 31.522899 31.549470 191.625211 191.711943 121.096046 121.096237 22.044317 22.046101 22.046974 22.045801 15.959408 15.952682 15.955039 15.955061 15.956187 15.951493 15.957712 15.957180 15.957981 15.956304 18.392760 18.393060 17.452827 17.461676 17.453860 17.472360 17.459710 17.473648 1.787635 1.851429 1.958941 2.036260 1.606106 1.959076 1.838462 1.608729 1.857575 1.666733 1.784079 1.690846 1.859191 1.394006 1.805495 1.554118 1.632661 1.384349 1.173424 1.202627 1.440462 1.147195 1.481722 1.327003 1.077459 1.197852 1.243831 1.370094 1.499329 1.320644 1.403844 1.151137 1.401649 1.912427 1.810736 1.979879 1.574038 1.674281 1.925615 1.949072 1.887135 1.825031 1.765106 1.928569 1.933710 1.907955 1.960678 2.199660 2.461664 1.287966 2.145023 1.523170 1.160385 1.104378 1.454853 1.458213 1.300544 1.715942 1.612916 1.605366 1.329661 1.597386 0.945089 1.477971 1.358577 1.412530 1.345367 1.510969 1.420772 1.517199 1.293394 1.680973 1.873140 1.705877 1.315667 1.406995 1.432274 1.788861 1.383885 1.591834 1.293638 1.293113 1.683185 1.434438 1.859901 1.440104 1.659020 1.926887 1.550519 2.190544 2.242334 2.432820 2.435486 1.704195 2.037537 2.285568 2.088608 1.868610 1.844645 3.249186 2.251398 2.417123 2.260079 2.789787 2.306132 3.023161 2.225569 3.219170 2.560792 2.426541 2.340337 2.515857 2.505629 2.355249 2.466245 2.452963 2.105967 2.256584 2.096496 2.186073 2.706907 2.541610 2.787826 2.592195 2.674712 2.625135 2.831850 2.941048 2.875773 2.899737 2.746456 2.910830 2.847683 2.982128 2.911904 2.636055 2.531701 2.786521 2.679368 2.791591 2.914914 2.856674 2.735483 2.774248 2.688200 3.070272 2.717466 3.271905 3.657936 4.027881 3.831260 4.161054 13.839718 13.880664 13.885538 13.845305 13.873400 13.872795 29.720911 29.777420 57.406997 57.407372 57.407678 57.397834 57.403798 57.393158 57.403430 57.394415 57.371881 57.393809 80.072966 80.070478 80.070250 80.068686 495.168438 495.274618 1.397493201184D+03 PT1579.200S 2018-01-22T16:28:14.000+01:00 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 S S N N N N C C C C C C C C C C H H H H H H H H H H H H 0.265075 0.343522 -0.126355 -0.046796 -0.020548 -0.000722 -0.543950 -0.364124 -0.388499 -0.703497 0.136937 -0.191042 0.089814 -0.375852 -0.377398 -0.864998 0.326237 0.235852 0.252733 0.234984 0.233203 0.273079 0.263886 0.290776 0.242969 0.281908 0.280933 0.251871 0.00000 -14.01119 -9.98998 -9.98700 -9.98514 -9.97878 -9.97226 -9.95080 -9.94081 -9.92898 -9.92677 -9.91885 -7.70118 -7.68929 -5.72435 -5.71868 -5.71265 -5.71116 -5.70833 -5.69798 -0.96832 -0.90912 -0.85302 -0.82466 -0.77745 -0.73843 -0.70558 -0.68578 -0.67293 -0.62833 -0.59975 -0.59593 -0.57640 -0.54619 -0.51870 -0.49671 -0.48319 -0.45640 -0.44520 -0.43578 -0.42211 -0.41652 -0.40575 -0.38825 -0.38351 -0.38157 -0.36761 -0.35651 -0.34733 -0.33722 -0.33256 -0.32111 -0.31331 -0.29605 -0.28901 -0.26930 -0.24950 -0.24639 -0.23711 -0.21042 -0.20309 -0.20136 -0.08203 -0.05413 -0.03285 -0.01291 0.00153 0.01347 0.03385 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 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0.21238 1.17442 0.81416 0.78220 0.43382 0.92445 0.83468 0.80378 0.11064 0.12210 0.20912 1.17425 0.81395 0.75800 0.36152 0.92072 0.85435 0.85080 -0.19555 0.13038 0.22139 1.17442 0.81396 0.74871 0.69135 0.90635 0.87765 0.77273 0.10365 0.01814 0.25173 1.17446 0.81421 0.78256 0.47433 0.84418 0.95436 0.75857 0.20330 0.16394 0.21041 1.17428 0.81433 0.72845 0.81090 0.82316 0.90091 0.96716 0.17435 0.16756 0.26266 0.50914 0.17201 0.51243 0.26020 0.51106 0.23671 0.51192 0.25806 0.51133 0.25411 0.51065 0.22195 0.51179 0.22731 0.51077 0.20214 0.51509 0.23727 0.50515 0.21244 0.50526 0.21330 0.50603 0.25179 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 S S N N N N C C C C C C C C C C H H H H H H H H H H H H 0.209435 0.276969 -0.119937 -0.053028 -0.026774 0.001251 -0.498807 -0.356809 -0.371068 -0.676978 0.145627 -0.209377 0.110185 -0.358689 -0.380321 -0.823772 0.318852 0.227369 0.252233 0.230021 0.234560 0.267395 0.260905 0.287088 0.247640 0.282414 0.281431 0.242183 0.00000 -1.29152871e+00 4.89916675e-01 -9.01893647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2827 1.2452 -2.2924 4.1931 -82.2377 -115.7947 -112.0087 4.9772 8.1172 0.4023 21.1094 -12.4477 -8.6617 4.9772 8.1172 0.4023 16.7700 92.9077 -103.5852 -8.7956 13.0790 -48.1035 13.0074 26.9780 -35.9483 0.7065 -5555.7520 -949.2951 -478.2831 101.3656 33.1502 241.9696 55.2744 -41.7096 45.9102 -1248.4058 -1200.0916 -245.7253 6.4539 -16.5568 65.1441 0 -1402.4318729 9.286E-9 1.099E-4 15.6942934,-9.2545415,-6.4397519,3.7004183,6.0349663,0.2990723 C01 [X(C10H12N4S2)] -1.2915287 0.4899167 -0.9018936 @ -0.000155466 0.000003699 0.000151371 0.000175384 -0.000186053 -0.000000649 0.000004583 -0.000127059 0.000102579 0.000009155 -0.000141128 0.000240455 -0.000058987 0.000080133 -0.000010949 0.000089020 0.000077183 0.000006568 0.000121221 0.000074913 -0.000002705 -0.000126633 -0.000274463 -0.000168447 0.000069453 0.000378808 -0.000009441 -0.000025307 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GINC-KIMIK2031 CBGUSER 000245222 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.26379999999983 0 1 AuxInfo=1/0/N:16,9,8,10,15,12,7,13,11,14,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:28SSNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s3;s7;s8;s1s9;s3s5;s3s4;s4s11;s2s6s13;s5s6;s2;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2079.inp" -scrdir="/scratch/" chk=000245222-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 000245222 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000352 0.000104 0.026304 0.009579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.058131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.8124321222 200 456 200 66 66 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 28 28 28 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 0 240.26379999999983 AuxInfo=1/0/N:16,9,8,10,15,12,7,13,11,14,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:28SSNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s3;s7;s8;s1s9;s3s5;s3s4;s4s11;s2s6s13;s5s6;s2;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.584760 0.000000 2.816015 5.054126 0.000000 4.599969 3.352263 2.300872 0.000000 4.590924 4.670342 2.478947 3.645974 0.000000 6.577041 2.758604 4.089185 3.773612 2.451814 0.000000 1.925975 6.485596 1.464538 3.717664 3.077939 5.201565 0.000000 2.783764 7.321930 2.521693 4.456783 4.116342 6.168782 1.547689 0.000000 2.750720 8.763734 3.789774 5.776429 5.336562 7.545854 2.495186 1.541477 0.000000 1.903907 8.892452 3.929245 5.714533 5.821962 7.927003 2.762901 2.477725 1.542477 0.000000 3.980474 4.104500 1.399632 2.333478 1.359781 2.710728 2.541151 3.599359 4.936047 5.228788 0.000000 3.377037 4.637684 1.406178 1.344633 3.572869 4.505418 2.589694 3.282308 4.497544 4.373827 2.242315 0.000000 4.883369 2.807790 2.253553 1.407497 2.493114 2.403431 3.677923 4.595578 5.993072 6.145127 1.430815 2.172885 0.000000 6.171771 1.806708 3.573734 2.599791 2.863805 1.364861 4.916614 5.841425 7.264361 7.498089 2.414064 3.581312 1.420138 0.000000 5.870799 4.033054 3.615398 4.108057 1.364375 1.371592 4.416016 5.407488 6.680832 7.168223 2.258592 4.439246 2.726495 2.358677 0.000000 8.943659 1.882376 6.399134 5.073186 5.312016 2.899671 7.731417 8.617255 10.067239 10.320452 5.202639 6.266329 4.196871 2.826022 4.249842 0.000000 2.491025 6.686148 2.064597 4.339326 2.596376 4.968315 1.102003 2.206819 2.952427 3.410959 2.584953 3.413594 3.947838 4.977024 3.953467 7.702817 0.000000 3.189969 7.082831 2.629461 4.059430 4.599596 6.342915 2.178608 1.106664 2.181555 2.781340 3.803886 2.895722 4.489656 5.797923 5.797513 8.529838 3.081919 0.000000 3.750627 7.348338 2.955795 4.830973 3.940681 5.979418 2.187789 1.104644 2.210251 3.465372 3.680687 3.851499 4.734319 5.817634 5.145288 8.485708 2.435701 1.786275 0.000000 3.078962 9.202664 4.232209 6.406567 5.322606 7.680591 2.804317 2.183771 1.106114 2.179362 5.194543 5.178956 6.413118 7.587714 6.662030 10.358773 2.840720 3.095361 2.510717 0.000000 3.747538 9.465959 4.639460 6.452951 6.219605 8.357255 3.475169 2.200885 1.105464 2.195816 5.787847 5.193640 6.760754 8.034094 7.531236 10.805083 3.967410 2.497480 2.620779 1.787281 0.000000 2.471572 9.856362 4.882772 6.714010 6.602068 8.787939 3.638923 3.441570 2.214973 1.100621 6.125421 5.384055 7.101585 8.428271 7.955150 11.244396 4.084266 3.849232 4.328407 2.443330 2.700521 0.000000 2.489299 8.931270 4.205531 5.627883 6.378940 8.293068 3.325197 2.879212 2.206788 1.102550 5.587917 4.299578 6.293213 7.696908 7.683760 10.487284 4.179998 2.743090 3.912331 3.098129 2.481175 1.802889 0.000000 3.210007 5.506374 2.182634 2.157929 4.566642 5.587466 2.904268 3.317861 4.290546 3.928530 3.277640 1.086925 3.230098 4.616926 5.506713 7.221447 3.908781 2.711797 4.089589 5.126549 4.876438 4.933509 3.613822 0.000000 6.578643 4.854444 4.542751 5.200728 2.096400 2.096238 5.135751 6.086183 7.266156 7.843409 3.255546 5.479659 3.819370 3.325200 1.093444 4.699140 4.486736 6.596834 5.712481 7.098668 8.114966 8.555100 8.455492 6.531456 0.000000 8.835249 2.479276 6.463801 5.360521 5.161410 2.782600 7.727317 8.762411 10.145431 10.339023 5.210481 6.467897 4.366694 2.997604 4.025787 1.098523 7.590991 8.787797 8.666964 10.350665 10.963052 11.197218 10.589870 7.451983 4.348875 0.000000 9.130547 2.480385 6.475067 5.373495 5.167846 2.785024 7.735403 8.499515 9.978948 10.394457 5.221104 6.482046 4.376763 3.003912 4.029647 1.098479 7.639060 8.452176 8.229362 10.225638 10.667695 11.333660 10.603714 7.476352 4.350383 1.796340 0.000000 9.841148 2.417013 7.311885 5.766312 6.383371 3.992461 8.687343 9.543587 11.004191 11.211283 6.185105 7.033203 5.069382 3.774524 5.348419 1.101041 8.722431 9.377403 9.438964 11.348206 11.715595 12.151411 11.310441 7.922095 5.790357 1.814209 1.814464 0.000000 C10H12N4S2 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 0 240.26379999999983 AuxInfo=1/0/N:16,9,8,10,15,12,7,13,11,14,5,6,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:28SSNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1s3;s7;s8;s1s9;s3s5;s3s4;s4s11;s2s6s13;s5s6;s2;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2697146 0.1968454 0.1837303 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= 8256 NPrTT= 40840 LenC2= 7169 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.67D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1402.20164029293 -1402.19441277831 0.007227514618 -1402.38473945443 -0.190326676122 -1402.38605730054 -0.001317846105 -1402.42821114099 -0.042153840456 -1402.43121484574 -0.003003704745 -1402.43153294494 -0.000318099205 -1402.43156855691 -0.000035611972 -1402.43157239970 -0.000003842785 -1402.43182298954 -0.000250589843 -1402.43182295342 0.000000036127 -1402.43182311503 -0.000000161614 -1402.43182335066 -0.000000235629 -1402.43182337038 -0.000000019719 -1402.43182337136 -0.000000000979 -1402.43182337158 -0.000000000226 -1402.43182337158 0.000000000001 -1402.43182337157 0.000000000014 -1402.43182337 18 1.397493429967e+03 -5.845886898912e+03 1.774149213451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.39D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.94D+02 2.45D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.04D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 7.70D-04 2.63D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.56D-07 8.02D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.46D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.63D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.435 -4.978 152.598 1.997 -2.585 101.544 459.215 0.131 338.645 0.135 -12.905 174.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1518.500S 2018-01-22T16:34:41.000+01:00 -88.10017 -88.08852 -14.07928 -14.01845 -14.01163 -14.01118 -9.98997 -9.98700 -9.98513 -9.97878 -9.97225 -9.95080 -9.94081 -9.92898 -9.92678 -9.91885 -7.70118 -7.68927 -5.72435 -5.71868 -5.71264 -5.71115 -5.70831 -5.69796 -0.96832 -0.90911 -0.85302 -0.82466 -0.77745 -0.73843 -0.70559 -0.68578 -0.67292 -0.62833 -0.59975 -0.59593 -0.57639 -0.54619 -0.51870 -0.49671 -0.48319 -0.45640 -0.44520 -0.43578 -0.42210 -0.41651 -0.40576 -0.38825 -0.38351 -0.38157 -0.36761 -0.35651 -0.34733 -0.33721 -0.33256 -0.32111 -0.31331 -0.29605 -0.28901 -0.26930 -0.24950 -0.24639 -0.23711 -0.21042 -0.20307 -0.20136 -0.08203 -0.05413 -0.03285 -0.01292 0.00153 0.01348 0.03385 0.06348 0.08377 0.08704 0.09023 0.09633 0.09771 0.11286 0.11444 0.13013 0.14002 0.14896 0.15750 0.16292 0.16734 0.16861 0.17665 0.18493 0.18961 0.19969 0.20833 0.21414 0.23274 0.23483 0.24146 0.24732 0.24992 0.25727 0.26264 0.27481 0.27626 0.28251 0.28699 0.29843 0.30189 0.31335 0.31799 0.32275 0.33162 0.34133 0.34744 0.36627 0.37591 0.38163 0.38658 0.40008 0.41262 0.41504 0.43226 0.44150 0.44948 0.46347 0.47145 0.48588 0.50168 0.51283 0.52006 0.54539 0.56104 0.57195 0.59099 0.60202 0.61453 0.62298 0.62993 0.64774 0.66878 0.67725 0.68020 0.69142 0.70385 0.71605 0.78028 0.79650 0.81751 0.83004 0.85349 0.86841 0.87600 0.89683 0.91081 0.94117 0.96072 0.98794 1.00249 1.01911 1.03951 1.06609 1.07041 1.07657 1.10182 1.12355 1.13041 1.13334 1.17061 1.20334 1.21441 1.24560 1.27090 1.34604 1.38152 1.42235 1.45407 1.51083 5.11461 5.13374 5.14782 5.15469 5.21956 5.22538 7.38554 7.45547 22.35353 22.43977 22.46739 22.48673 22.53880 22.54890 22.58062 22.60112 22.63149 22.70770 31.45892 31.50807 31.52291 31.54947 191.62523 191.71195 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 S S N N N N C C C C C C C C C C H H H H H H H H H H H H 0.209469 0.276909 -0.119951 -0.053023 -0.026832 0.001164 -0.498744 -0.356816 -0.371224 -0.676963 0.145687 -0.209412 0.110069 -0.358524 -0.380211 -0.823769 0.318844 0.227381 0.252240 0.230077 0.234589 0.267394 0.260907 0.287080 0.247623 0.282419 0.281435 0.242184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N N N N C C C C C C C C C C 0.209469 0.276909 -0.119951 -0.053023 -0.026832 0.001164 -0.179900 0.122804 0.093442 -0.148662 0.145687 0.077668 0.110069 -0.358524 -0.132587 -0.017731 0.00000 1.34153328e+00 4.85301339e-01 8.28731771e-01 2.71435003e+02 -4.97769068e+00 1.52598121e+02 1.99720048e+00 -2.58538346e+00 1.01544378e+02 -11.9526 0.0012 0.0019 0.0024 3.8779 6.5816 24.7095 46.6533 55.2849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1382 46.6428 55.1481 75.6126 102.9750 109.8863 137.5372 176.9109 202.7193 222.3037 252.8010 259.6981 284.1777 364.3497 402.6609 456.2059 488.1474 537.4485 545.5497 593.9073 618.8208 627.1384 636.8502 647.3892 658.1033 689.9246 756.7464 791.0062 814.6240 837.0789 859.3003 883.1088 904.2111 916.6197 920.1373 977.3494 978.2846 992.1364 1023.8177 1066.9802 1090.1154 1107.0585 1116.6817 1164.1209 1172.7430 1194.0913 1210.7765 1247.2021 1275.0912 1278.1375 1291.0036 1303.1715 1315.1993 1332.5752 1344.8776 1363.5138 1387.2868 1395.3776 1433.9116 1436.3195 1448.5351 1454.4992 1463.1202 1469.8533 1518.5228 1540.3477 2999.3153 3003.2559 3026.4311 3033.0375 3057.9888 3066.7820 3078.5915 3115.7837 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