Gaussian 09 GINC-KIMIK2023 CBGUSER 000206962 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.22899999999993 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30918.inp" -scrdir="/scratch/" chk=000206962.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 000206962 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 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 28 12 5 6 11 7 8 12 7 9 13 8 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.7828 1.3593 1.6618 1.4948 1.5006 1.4915 1.488 1.4912 1.341 1.5596 1.5283 1.127 1.5563 1.5303 1.1242 1.1138 1.1102 1.118 1.112 1.0964 1.0949 1.1003 1.0968 1.0983 1.0965 1.1025 1.0991 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 7 7 8 3 3 3 7 7 9 3 3 3 8 8 10 4 4 4 5 5 15 4 4 4 6 6 17 5 5 5 19 19 20 6 6 6 22 22 23 3 3 3 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 6 11 11 8 12 12 7 9 13 9 13 13 8 10 14 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 4 4 97.8492 111.0067 114.0302 111.3336 112.9713 124.938 121.7034 112.5865 112.3084 105.4619 109.7043 108.2429 108.2912 113.0912 109.6135 107.5718 111.1773 107.1232 108.0475 109.5883 108.3176 112.9129 110.7008 109.7078 105.5476 111.2586 111.0985 108.1541 109.4643 110.6374 106.1004 111.1139 113.1293 110.4449 107.6049 107.0298 107.2438 112.7473 110.8656 111.1238 107.2164 106.7616 107.8786 109.3338 115.0596 108.8684 108.445 106.3413 108.4393 118.3118 116.6178 125.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 8 8 8 14 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 4 7 9 13 7 9 13 8 10 14 8 10 14 25 26 27 25 26 27 5 15 16 5 15 16 6 17 18 6 17 18 1 2 1 2 4 15 16 4 15 16 4 15 16 19 20 21 19 20 21 19 20 21 4 17 18 4 17 18 4 17 18 22 23 24 22 23 24 22 23 24 1.7436 -176.2958 54.157 178.5868 -63.6727 -72.5616 51.8681 169.6086 -51.4908 73.1787 -169.574 76.6992 -158.6313 -41.384 178.8912 56.6015 -65.3226 52.3428 -69.9468 168.1291 56.0654 -64.801 178.6819 -116.8644 122.2692 5.7521 -54.0922 -176.3245 67.6141 119.0965 -3.1357 -119.1972 -3.7433 178.3648 -176.0887 6.0195 -56.2021 63.2099 179.2964 177.9474 -62.6406 53.4458 59.9744 179.3864 -64.5271 165.7682 -73.0674 47.148 -68.2226 52.9417 173.1571 49.7203 170.8846 -68.9 51.2678 174.4406 -68.9822 -72.5475 50.6254 167.2026 169.6121 -67.215 49.3622 -72.19 48.0279 167.9934 53.5823 173.8001 -66.2344 170.8614 -68.9208 51.0447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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= 6328 NPrTT= 30188 LenC2= 5924 LenP2D= 19592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.29D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00375 0.00395 0.00473 0.00498 0.00646 0.00852 0.01173 0.02217 0.02387 0.02620 0.03506 0.04145 0.04697 0.04769 0.05109 0.05254 0.05430 0.05485 0.05517 0.05673 0.05698 0.05717 0.06111 0.06510 0.06605 0.07380 0.08568 0.08953 0.09103 0.09266 0.11419 0.14570 0.14924 0.15879 0.15996 0.16000 0.16000 0.16002 0.16025 0.16100 0.16133 0.16490 0.16937 0.17785 0.18272 0.20445 0.22207 0.24626 0.25254 0.25458 0.27078 0.27455 0.29525 0.29845 0.30440 0.30648 0.31014 0.31561 0.31974 0.32195 0.32399 0.32633 0.32749 0.33390 0.33424 0.33590 0.33680 0.33725 0.33940 0.33996 0.34118 0.34222 0.34804 0.36370 0.38902 0.51904 0.56836 RFO step: Lambda=-1.71711329D-07. 1 2 3 0.00148581 0.00000142 0.00000000 0.00000084 0.00000051 0.00000051 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 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 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 3.52957 2.60887 3.23278 2.81726 2.83021 2.79709 2.80717 2.80805 2.58608 2.95702 2.90725 2.09182 2.95057 2.91630 2.09327 2.09655 2.08117 2.08209 2.09514 2.08756 2.08887 2.08620 2.08617 2.08487 2.08697 2.08713 2.11247 2.08344 1.61003 1.94246 2.02224 1.97590 1.96364 2.19674 2.12256 1.95692 1.97217 1.85768 1.92965 1.86141 1.87938 1.94638 1.95392 1.85927 1.94672 1.86670 1.88543 1.92078 1.89587 1.92744 1.92228 1.91403 1.88304 1.92456 1.88542 1.88384 1.94352 1.92521 1.89978 1.92102 1.96418 1.91900 1.87950 1.88587 1.89215 1.96132 1.91302 1.92253 1.89666 1.86792 1.90100 1.89390 2.01453 1.92085 1.87702 1.87263 1.87967 2.09769 1.98508 2.20042 0.01132 -3.12967 0.94571 3.14062 -1.08339 -1.34467 0.85024 2.90942 -0.94938 1.24556 -2.98021 1.36457 -2.72367 -0.66626 -3.08732 1.08853 -1.04305 0.92136 -1.18597 2.96563 0.98056 -1.12517 3.09623 -2.13695 2.04050 -0.02129 -0.99211 -3.11964 1.11199 2.12657 -0.00096 -2.05251 -0.04358 3.09865 3.12413 -0.01682 -0.95130 1.13846 -3.07496 3.11395 -1.07948 0.99028 1.07555 -3.11788 -1.04811 2.94042 -1.24627 0.86489 -1.13328 0.96321 3.07438 0.89397 2.99046 -1.18155 0.96406 3.05684 -1.11504 -1.23485 0.85793 2.96923 2.99035 -1.20005 0.91125 -1.26074 0.85008 2.94146 0.93402 3.04484 -1.14697 2.98071 -1.19165 0.89972 -0.00002 0.00004 0.00013 0.00010 0.00008 0.00001 0.00001 0.00002 0.00009 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00009 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 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-0.00185 -0.00204 0.00016 0.00013 0.00011 0.00141 0.00138 0.00136 0.00022 0.00036 -0.00121 -0.00107 0.00046 0.00067 0.00074 0.00028 0.00048 0.00055 0.00039 0.00059 0.00066 -0.00002 -0.00008 -0.00006 0.00019 0.00013 0.00014 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00014 -0.00023 -0.00022 -0.00007 -0.00016 -0.00015 0.00000 -0.00064 -0.00058 -0.00058 -0.00047 -0.00041 -0.00041 -0.00053 -0.00047 -0.00046 -0.00018 0.00006 0.00022 0.00015 0.00011 0.00006 0.00000 0.00008 0.00023 -0.00002 -0.00004 0.00005 -0.00002 0.00005 0.00007 -0.00001 -0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00015 0.00003 -0.00023 -0.00008 0.00014 -0.00022 0.00011 0.00014 -0.00036 -0.00004 0.00007 0.00016 0.00005 0.00001 -0.00004 -0.00013 0.00005 0.00015 -0.00003 0.00004 0.00010 -0.00012 0.00009 -0.00016 0.00005 0.00008 -0.00013 0.00019 0.00003 -0.00020 0.00003 -0.00001 -0.00006 -0.00015 0.00003 0.00011 0.00010 -0.00003 -0.00012 -0.00007 0.00016 0.00003 0.00004 0.00004 -0.00002 -0.00016 -0.00002 0.00016 0.00001 -0.00029 0.00033 -0.00004 -0.00047 -0.00080 -0.00020 -0.00028 -0.00045 0.00010 0.00002 -0.00015 0.00016 0.00019 0.00005 -0.00021 -0.00018 -0.00032 -0.00014 -0.00015 -0.00002 0.00011 0.00011 0.00023 -0.00029 -0.00048 -0.00053 -0.00168 -0.00187 -0.00193 0.00015 0.00015 0.00007 0.00147 0.00147 0.00140 0.00088 0.00052 -0.00063 -0.00099 0.00030 0.00050 0.00052 0.00061 0.00081 0.00083 0.00043 0.00063 0.00065 0.00024 0.00022 0.00020 0.00020 0.00018 0.00016 0.00046 0.00044 0.00042 -0.00012 -0.00021 -0.00028 -0.00010 -0.00020 -0.00027 -0.00018 -0.00027 -0.00035 -0.00099 -0.00090 -0.00097 -0.00098 -0.00089 -0.00096 -0.00079 -0.00070 -0.00077 -0.00011 0.00020 0.00038 0.00017 0.00025 0.00009 -0.00002 0.00002 0.00031 0.00003 0.00008 -0.00003 -0.00009 0.00012 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00004 -0.00004 -0.00011 0.00005 -0.00019 -0.00004 0.00040 -0.00037 0.00002 0.00026 -0.00027 -0.00010 0.00004 0.00007 0.00001 0.00004 0.00006 -0.00024 0.00011 0.00011 -0.00010 0.00008 0.00022 -0.00024 0.00012 -0.00039 0.00021 0.00004 -0.00011 0.00006 0.00007 -0.00015 0.00010 -0.00001 -0.00011 -0.00013 0.00000 0.00013 0.00013 -0.00009 -0.00012 -0.00011 0.00024 0.00004 0.00006 -0.00009 0.00000 -0.00013 -0.00004 0.00025 0.00002 -0.00008 0.00015 -0.00007 -0.00067 -0.00088 -0.00041 -0.00036 -0.00057 -0.00023 -0.00018 -0.00039 0.00014 0.00036 0.00013 -0.00012 0.00011 -0.00013 -0.00025 -0.00014 -0.00007 -0.00011 0.00000 0.00007 -0.00067 -0.00101 -0.00126 -0.00338 -0.00372 -0.00397 0.00031 0.00028 0.00019 0.00288 0.00285 0.00276 0.00110 0.00088 -0.00184 -0.00206 0.00076 0.00116 0.00126 0.00089 0.00129 0.00139 0.00081 0.00122 0.00131 0.00022 0.00014 0.00014 0.00039 0.00031 0.00031 0.00050 0.00042 0.00042 -0.00014 -0.00021 -0.00014 -0.00034 -0.00041 -0.00034 -0.00035 -0.00042 -0.00035 -0.00164 -0.00148 -0.00155 -0.00145 -0.00130 -0.00136 -0.00132 -0.00116 -0.00123 3.52945 2.60907 3.23316 2.81742 2.83045 2.79718 2.80715 2.80807 2.58639 2.95706 2.90732 2.09179 2.95048 2.91643 2.09328 2.09654 2.08118 2.08205 2.09515 2.08756 2.08888 2.08617 2.08613 2.08482 2.08697 2.08711 2.11251 2.08340 1.60992 1.94251 2.02205 1.97587 1.96404 2.19637 2.12257 1.95718 1.97189 1.85757 1.92969 1.86148 1.87939 1.94642 1.95398 1.85903 1.94683 1.86681 1.88533 1.92086 1.89609 1.92720 1.92241 1.91364 1.88324 1.92460 1.88531 1.88390 1.94359 1.92506 1.89988 1.92102 1.96407 1.91887 1.87951 1.88600 1.89228 1.96123 1.91290 1.92242 1.89690 1.86796 1.90106 1.89381 2.01453 1.92072 1.87698 1.87289 1.87970 2.09761 1.98523 2.20034 0.01065 -3.13055 0.94530 3.14026 -1.08396 -1.34489 0.85006 2.90903 -0.94925 1.24593 -2.98008 1.36445 -2.72356 -0.66638 -3.08757 1.08839 -1.04312 0.92125 -1.18597 2.96570 0.97989 -1.12618 3.09497 -2.14033 2.03678 -0.02526 -0.99180 -3.11936 1.11218 2.12945 0.00189 -2.04975 -0.04248 3.09953 3.12229 -0.01888 -0.95054 1.13963 -3.07371 3.11484 -1.07818 0.99167 1.07636 -3.11666 -1.04680 2.94064 -1.24613 0.86503 -1.13289 0.96352 3.07468 0.89447 2.99089 -1.18114 0.96392 3.05663 -1.11518 -1.23519 0.85752 2.96889 2.99000 -1.20047 0.91090 -1.26238 0.84860 2.93991 0.93257 3.04355 -1.14833 2.97939 -1.19282 0.89849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.007197 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 28 12 5 6 11 7 8 12 7 9 13 8 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.8678 1.3806 1.7107 1.4908 1.4977 1.4802 1.4855 1.486 1.3685 1.5648 1.5384 1.1069 1.5614 1.5432 1.1077 1.1094 1.1013 1.1018 1.1087 1.1047 1.1054 1.104 1.104 1.1033 1.1044 1.1045 1.1179 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 5 5 6 7 7 8 3 3 3 7 7 9 3 3 3 8 8 10 4 4 4 5 5 15 4 4 4 6 6 17 5 5 5 19 19 20 6 6 6 22 22 23 3 3 3 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 6 11 11 8 12 12 7 9 13 9 13 13 8 10 14 10 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 4 4 92.248 111.2946 115.8657 113.211 112.508 125.8639 121.6135 112.1233 112.9968 106.4371 110.5607 106.6509 107.6803 111.5192 111.9514 106.5283 111.539 106.9541 108.027 110.0524 108.6252 110.4343 110.1387 109.6658 107.89 110.2693 108.0264 107.9362 111.3555 110.3063 108.8493 110.0664 112.5395 109.9507 107.6876 108.0524 108.4121 112.3756 109.6077 110.1531 108.6707 107.0242 108.9193 108.5123 115.4238 110.0563 107.5453 107.294 107.6974 120.1886 113.7368 126.0746 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 8 8 8 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 4 7 9 13 7 9 13 8 10 14 8 10 14 25 26 27 25 26 27 5 15 16 5 15 16 6 17 18 6 17 18 1 2 1 2 4 15 16 4 15 16 4 15 16 19 20 21 19 20 21 19 20 21 4 17 18 4 17 18 4 17 18 22 23 24 22 23 24 22 23 0.6486 -179.3169 54.1852 179.9443 -62.0738 -77.0437 48.7154 166.6973 -54.3956 71.3656 -170.7533 78.184 -156.0548 -38.1737 -176.8904 62.3684 -59.7626 52.79 -67.9512 169.9178 56.1822 -64.4673 177.4006 -122.4384 116.912 -1.22 -56.8439 -178.7421 63.7124 121.8435 -0.0548 -117.6002 -2.4972 177.5397 178.9992 -0.9639 -54.5053 65.2291 -176.1823 178.4162 -61.8494 56.7391 61.6246 -178.6411 -60.0525 168.4737 -71.4063 49.5547 -64.9322 55.1878 176.1488 51.2209 171.341 -67.6981 55.2368 175.1443 -63.8869 -70.7518 49.1556 170.1244 171.3346 -68.758 52.2108 -72.2349 48.7062 168.5331 53.5155 174.4566 -65.7165 170.7821 -68.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958053 0.000000 5.173284 5.230307 0.000000 2.668120 2.668003 2.940795 0.000000 4.100962 4.945021 1.494808 2.490533 0.000000 4.974503 4.218024 1.500580 2.515715 2.468678 0.000000 3.016567 4.069647 2.541200 1.488027 1.559622 2.932513 0.000000 4.090375 3.083128 2.550632 1.491222 2.917997 1.556319 2.483941 0.000000 4.983572 6.345352 2.510919 3.832990 1.528348 3.840451 2.525002 4.346708 0.000000 5.026094 4.122733 2.476965 3.130467 3.060104 1.530338 3.712688 2.546540 4.433448 0.000000 6.101854 6.156314 1.491455 3.742451 2.504919 2.470743 3.170144 3.178959 2.944652 3.778312 0.000000 1.782830 1.661754 4.149935 1.340951 3.542489 3.554338 2.509548 2.474594 4.825624 3.722153 5.071185 0.000000 3.886948 4.734602 2.098325 2.724660 1.127047 2.690060 2.191616 3.257701 2.165016 2.662696 3.423297 3.444981 0.000000 6.008767 4.915769 2.129322 3.452223 3.417897 1.124157 3.893836 2.171655 4.629638 2.161389 2.553614 4.481386 3.731607 0.000000 3.761606 4.675368 2.842901 2.120482 2.213812 3.337696 1.113769 2.761063 2.805719 4.439376 2.910303 3.218505 3.127271 4.079558 0.000000 2.471128 4.352651 3.488982 2.175610 2.198389 3.953274 1.110246 3.464032 2.714883 4.506414 4.138123 2.691425 2.550590 4.965059 1.770881 0.000000 4.374538 2.536828 3.500026 2.161940 3.917468 2.198106 3.455403 1.118011 5.396868 2.719892 4.168477 2.600899 4.052422 2.548547 3.786066 4.319436 0.000000 4.683335 3.781064 2.897100 2.119836 3.382245 2.208776 2.782028 1.112028 4.604409 3.503007 2.972658 3.171441 4.002531 2.444549 2.594291 3.792784 1.782167 0.000000 4.702240 6.522589 3.450297 4.181354 2.178370 4.635054 2.843610 4.987473 1.096436 5.025089 4.015514 4.937115 2.441492 5.534089 3.268838 2.587674 5.984518 5.331928 0.000000 5.418058 6.784488 2.914623 4.151963 2.202085 4.264125 2.749446 4.597577 1.094868 5.141611 2.794516 5.240019 3.103636 4.918409 2.578689 2.970809 5.704403 4.592279 1.768351 0.000000 5.911320 7.090777 2.680841 4.651583 2.172833 4.109001 3.488714 4.943954 1.100263 4.556239 3.084839 5.664040 2.559340 4.760839 3.779561 3.764332 5.956560 5.239514 1.766173 1.767348 0.000000 4.192740 3.658599 2.861619 2.815365 2.877302 2.200638 3.391812 2.778449 4.249047 1.096764 4.294726 3.130433 2.177967 3.098808 4.316674 3.963016 2.972733 3.847763 4.615741 5.068982 4.497233 0.000000 5.857964 5.185723 2.644382 4.061476 3.350252 2.178435 4.364344 3.505670 4.476115 1.098324 3.918047 4.713461 2.874203 2.560991 5.074881 5.118247 3.768628 4.356125 5.094525 5.256654 4.330721 1.767000 0.000000 5.467276 3.951705 3.431255 3.639932 4.085773 2.180301 4.521110 2.853878 5.503575 1.096502 4.578123 4.007358 3.697454 2.446213 5.200841 5.318996 2.580708 3.789454 6.085667 6.167883 5.646051 1.760355 1.774284 0.000000 6.939074 6.587187 2.128047 4.423734 3.444284 2.651517 4.120308 3.519907 3.966910 3.924059 1.102456 5.721801 4.216963 2.247136 3.867346 5.146730 4.324309 3.244389 5.050096 3.850049 3.934133 4.670710 3.966934 4.549330 0.000000 5.827580 5.925858 2.195670 3.485024 2.818060 2.873154 2.915599 3.016839 3.270138 4.330534 1.099058 4.816489 3.861356 2.999779 2.309822 3.871167 4.031275 2.489797 4.241758 2.861174 3.703195 4.748353 4.693768 5.046216 1.786076 0.000000 6.653233 7.065181 2.122338 4.537876 2.792680 3.410069 3.666415 4.192065 2.629537 4.536425 1.102765 5.846817 3.714179 3.540864 3.376972 4.455656 5.217131 4.011698 3.708938 2.323136 2.532450 4.966663 4.485534 5.431348 1.765112 1.786263 0.000000 1.359306 2.759374 6.278464 3.615720 5.329208 5.842045 4.280072 4.859022 6.300937 5.704074 7.259768 2.384977 4.999219 6.818161 4.993649 3.825328 4.848250 5.492856 6.011651 6.766931 7.188314 4.839106 6.589841 5.925335 8.013399 6.979671 7.892320 0.000000 1.0977628 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5.963416 5.191679 1.787437 1.792066 0.000000 4.300097 3.694051 2.910960 2.784975 2.919053 2.213007 3.381248 2.797005 4.303291 1.103954 4.338500 3.157026 2.237155 3.097316 4.316308 3.886233 2.989861 3.855564 4.657747 5.122500 4.545605 0.000000 5.980465 5.230153 2.687320 4.044296 3.377024 2.177497 4.365734 3.518208 4.519644 1.103263 3.929446 4.756321 2.910000 2.543624 5.092414 5.072326 3.802254 4.358188 5.141111 5.298051 4.370014 1.793240 0.000000 5.570594 3.947148 3.463459 3.607479 4.115203 2.185318 4.510894 2.860162 5.548944 1.104375 4.597491 4.010376 3.745109 2.442006 5.201756 5.253893 2.610910 3.807792 6.124824 6.205711 5.692168 1.775458 1.796369 0.000000 7.042961 6.690710 2.109219 4.475402 3.443637 2.666392 4.183417 3.556006 3.970119 3.932746 1.104460 5.800285 4.188255 2.246640 3.975571 5.210645 4.366366 3.276557 5.058439 3.860555 3.928185 4.690727 3.936203 4.549460 0.000000 5.959776 6.054310 2.204812 3.577648 2.894326 2.893924 3.047563 3.031953 3.359084 4.377782 1.117870 4.925952 3.913033 2.963825 2.470270 4.030679 4.023001 2.436877 4.331389 2.939505 3.787670 4.820827 4.722835 5.063374 1.792723 0.000000 6.715786 7.161137 2.127366 4.558080 2.786788 3.430669 3.696947 4.192124 2.623195 4.583839 1.102511 5.907651 3.691554 3.546001 3.423509 4.506261 5.217953 3.956107 3.711207 2.302856 2.549731 5.017892 4.525004 5.470738 1.777451 1.792896 0.000000 1.380553 2.783963 6.307657 3.611509 5.389986 5.855433 4.275684 4.858133 6.374997 5.731358 7.314155 2.365750 5.085244 6.810808 4.945249 3.778501 4.794877 5.469131 6.067072 6.831780 7.259396 4.867611 6.640189 5.939233 8.068038 7.070650 7.928375 0.000000 1.0676865 0.4910470 0.3837991 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 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 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= 6328 NPrTT= 30188 LenC2= 5911 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.15D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.10960894557 -1219.18144015049 -0.071831204917 -1219.28360577646 -0.102165625969 -1219.28948250047 -0.005876724008 -1219.30667858922 -0.017196088756 -1219.30894325334 -0.002264664112 -1219.30909082491 -0.000147571575 -1219.30910374289 -0.000012917980 -1219.30910466132 -0.000000918425 -1219.30940050541 -0.000295844093 -1219.30940131347 -0.000000808061 -1219.30940128230 0.000000031170 -1219.30940134469 -0.000000062394 -1219.30940135349 -0.000000008798 -1219.30940135425 -0.000000000757 -1219.30940135438 -0.000000000133 -1219.30940135439 -0.000000000006 -1219.30940135 17 1.215369561319e+03 -4.825781455938e+03 1.415985574442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44482345e+00 -6.73213185e-01 3.37510671e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007900201 -0.038091232 -0.012384424 0.024128641 0.034886284 0.003903036 -0.001754882 0.001046565 0.012574911 -0.025637897 -0.001947505 0.002991817 0.002162563 0.003643027 -0.009114768 -0.005013594 0.003778453 -0.001267873 -0.001215580 -0.001776381 0.002644054 0.001023545 0.005724258 0.010178711 -0.005603480 0.000573445 -0.005231551 0.001472347 0.004525898 -0.005466296 -0.007502553 0.000757043 -0.012101047 0.009316808 0.002308294 0.001843041 -0.002244726 -0.005510442 0.010956282 0.003867980 -0.008137027 -0.004552717 -0.000913618 0.002508382 -0.002330761 0.001939972 0.007548068 0.000277702 -0.001772720 -0.011884410 -0.003982346 -0.000739387 -0.002195738 -0.002253728 0.003919146 -0.003226347 -0.002498016 -0.000509356 -0.002522171 0.006633546 -0.001854293 0.002183684 -0.001713183 0.004033350 -0.003112322 -0.001231013 -0.004409106 0.000005656 0.000228220 0.003203951 0.004230637 0.001721761 0.001426864 0.001809495 -0.000287708 0.004345319 -0.003459695 0.008049269 0.000107380 -0.001255342 0.001402209 0.006123526 0.007589422 0.001010873 0.038091232 0.008373058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.31914093419 -1219.31916164028 -0.000020706091 -1219.31916139073 0.000000249549 -1219.31916177991 -0.000000389180 -1219.31916183736 -0.000000057450 -1219.31916184775 -0.000000010390 -1219.31916184819 -0.000000000440 -1219.31916184821 -0.000000000020 -1219.31916184821 0.000000000000 -1219.31916185 9 1.215016464533e+03 -4.803769954819e+03 1.405152885317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.099798 -88.033469 -14.058225 -13.999368 -10.000562 -9.948328 -9.944669 -9.941678 -9.937507 -9.922039 -9.899368 -9.884131 -7.702321 -7.635445 -5.725552 -5.720128 -5.711693 -5.659342 -5.651213 -5.646631 -0.904558 -0.846617 -0.735878 -0.732572 -0.684630 -0.664536 -0.637842 -0.621627 -0.610623 -0.562688 -0.524340 -0.491809 -0.451513 -0.442683 -0.430167 -0.428581 -0.415485 -0.393916 -0.379167 -0.369797 -0.362447 -0.356936 -0.354546 -0.342947 -0.336637 -0.326795 -0.316793 -0.310995 -0.309420 -0.301232 -0.294527 -0.226451 -0.195408 -0.178429 -0.166895 -0.053726 -0.022496 0.018939 0.061695 0.072363 0.077222 0.079134 0.085219 0.092460 0.107555 0.119392 0.125594 0.127966 0.137646 0.145090 0.153879 0.155174 0.161182 0.164844 0.174972 0.177754 0.186931 0.192489 0.201207 0.208815 0.222178 0.224615 0.236870 0.245198 0.262442 0.272122 0.279474 0.292566 0.313668 0.318598 0.329707 0.342062 0.351397 0.359366 0.376012 0.389793 0.390750 0.400876 0.408772 0.421213 0.431033 0.438290 0.445446 0.468712 0.472367 0.505523 0.519560 0.528782 0.560417 0.572322 0.586088 0.609384 0.628708 0.641801 0.677273 0.693206 0.733876 0.765390 0.773385 0.811178 0.824175 0.867714 0.889665 0.894524 0.920029 0.951836 0.960383 0.980938 0.991767 1.029301 1.042382 1.054845 1.075531 1.083913 1.106724 1.108762 1.125000 1.131402 1.167271 1.178913 1.187776 1.251643 1.266008 1.315162 1.334609 1.390979 1.505833 1.536090 5.092884 5.114482 5.149384 5.177184 5.201571 5.208537 7.306895 7.430416 22.395780 22.456764 22.543140 22.570841 22.608962 22.636156 22.644565 22.670105 31.457322 31.536059 191.535435 191.675533 121.095998 121.096166 22.046871 22.049271 15.959381 15.956907 15.959224 15.959473 15.956790 15.957495 15.956233 15.956284 18.390452 18.391225 17.450628 17.458321 17.471803 17.449791 17.464120 17.468835 1.801676 1.772507 1.923834 1.427057 1.641101 1.804151 1.694893 1.674606 1.713908 1.428670 1.558169 1.302711 1.406093 1.090037 1.305099 1.112273 1.233756 1.530674 1.071246 1.448557 1.166783 1.402416 1.158748 1.206310 1.350933 1.263722 1.272258 1.426486 1.369424 1.573675 1.509168 1.848141 1.820792 1.898995 1.804095 1.951579 1.905596 1.961304 1.740046 1.231070 1.527625 1.395104 1.427904 1.283198 1.247686 1.143329 1.300268 1.395738 1.331773 1.220136 1.278126 1.215622 1.164149 1.254004 1.199450 1.363213 1.346442 1.300132 1.376949 1.398060 1.591347 1.670464 1.364870 1.541580 1.382650 1.602899 1.306303 1.567665 1.634159 1.505759 1.845759 2.269739 2.074534 2.338173 2.262681 1.721397 2.040849 1.899639 2.291064 2.042613 2.077668 2.236605 2.477914 2.389807 2.288698 2.158249 2.020994 2.554020 2.418240 2.389532 2.385930 2.657382 2.424444 2.586434 2.336604 2.292657 2.645143 2.416629 2.906695 2.785714 2.527325 2.690779 2.926074 2.900912 2.582604 2.962573 2.831844 2.723944 2.935320 2.825299 2.861445 2.672768 2.571832 2.789698 2.649552 2.855280 2.716189 2.653952 2.736695 2.841942 2.736303 2.715897 2.918848 2.827622 2.912702 3.498709 3.129215 4.093096 13.842127 13.893448 13.854985 13.868027 13.897640 13.889658 29.688653 29.739831 57.395011 57.408317 57.413460 57.389444 57.400001 57.387311 57.386370 57.390168 80.071620 80.071635 495.059244 495.185105 1.215016464533D+03 PT1439.800S 2017-11-14T06:07:33.000+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 C C C C C C C C H H H H H H H H H H H H H H H H 0.036802 0.033109 -0.076308 0.076932 -0.037489 -0.076075 -0.417924 -0.402460 -0.771827 -0.725269 -0.668971 -0.630432 0.243645 0.213386 0.225482 0.248852 0.259960 0.236553 0.229517 0.219552 0.246653 0.228857 0.238561 0.225928 0.229917 0.200843 0.248082 0.164125 0.00000 -9.94833 -9.94467 -9.94168 -9.93751 -9.92204 -9.89937 -9.88413 -7.70232 -7.63545 -5.72555 -5.72013 -5.71169 -5.65934 -5.65121 -5.64663 -0.90456 -0.84662 -0.73588 -0.73257 -0.68463 -0.66454 -0.63784 -0.62163 -0.61062 -0.56269 -0.52434 -0.49181 -0.45151 -0.44268 -0.43017 -0.42858 -0.41548 -0.39392 -0.37917 -0.36980 -0.36245 -0.35694 -0.35455 -0.34295 -0.33664 -0.32680 -0.31679 -0.31099 -0.30942 -0.30123 -0.29453 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22737 0.97724 1.00893 1.07804 0.87201 1.79269 1.79670 1.80695 0.21129 0.21121 0.21017 0.63442 0.67729 0.80193 0.49785 0.57608 0.89630 0.74104 1.22737 0.97735 1.00968 1.06116 0.87936 1.80007 1.79501 1.80094 0.21155 0.21250 0.21177 0.70923 0.64249 0.71273 0.68007 0.49891 0.81984 1.15941 0.83089 0.83039 0.74887 1.02602 0.92442 1.05731 0.20039 0.09134 0.21113 1.15921 0.83113 0.82655 0.64843 0.96909 0.98313 1.11789 0.00176 0.10289 0.30982 1.17438 0.81411 0.73284 0.54004 0.85004 0.83392 0.90008 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0.008948 -0.080160 0.050113 -0.039197 -0.073756 -0.397684 -0.408793 -0.755696 -0.710811 -0.660963 -0.536733 0.244554 0.215185 0.226553 0.242927 0.257877 0.236994 0.224860 0.214581 0.243753 0.227013 0.233083 0.223856 0.229736 0.191867 0.247971 0.161427 0.00000 -1.55619624e+00 -6.11617647e-01 3.29900413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9555 -1.5546 0.8385 4.3319 -98.3606 -88.4539 -88.7204 -3.8947 -4.9741 1.7957 -6.5156 3.3911 3.1246 -3.8947 -4.9741 1.7957 -143.8096 19.0872 11.5176 -54.8859 -23.8606 -4.5879 -47.1395 4.1638 3.8911 0.3081 -2680.7652 -1110.0312 -421.5956 -112.7801 -18.9834 -9.3832 -60.5024 65.4834 -69.7209 -645.9808 -521.4175 -254.8160 0.2106 13.5495 -7.1986 0 -1219.3191618 4.962E-9 4.83E-5 -4.8442149,2.5211691,2.3230458,-2.8956411,-3.6980998,1.3350225 C01 [X(C8H16N2S2)] -1.5561962 -0.6116176 0.3299004 @ -0.000046250 -0.000015589 0.000001778 0.000094421 0.000073041 0.000014674 -0.000087533 0.000063600 -0.000006707 -0.000174684 0.000078664 -0.000003005 0.000098494 -0.000116956 -0.000014363 0.000058921 0.000009719 0.000028549 0.000026745 -0.000053039 0.000023969 0.000076140 0.000033901 0.000078825 -0.000102559 -0.000011763 -0.000033102 0.000013422 0.000045523 -0.000099631 -0.000062280 -0.000008590 -0.000013047 0.000003905 -0.000202385 -0.000015910 -0.000022584 0.000014364 -0.000002042 -0.000008237 0.000011568 0.000006790 -0.000010045 -0.000003245 -0.000016214 0.000006493 0.000003486 -0.000029666 0.000016077 -0.000020465 -0.000004601 -0.000023878 -0.000018030 -0.000018324 -0.000006702 0.000014748 0.000001717 0.000004738 0.000017005 -0.000015878 0.000019086 0.000040889 -0.000002498 0.000009687 0.000022407 0.000046314 0.000018677 0.000003323 0.000042012 0.000015163 -0.000009386 0.000025551 0.000029645 0.000015354 0.000005819 -0.000002118 0.000001734 0.000014604 0.000025450 0.000009669 -0.000015180 0.000029806 0.000000452 -0.000000436 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206962 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.22899999999993 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31503.inp" -scrdir="/scratch/" chk=000206962-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 000206962 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 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000334 0.000086 0.036983 0.010759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.403519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.2814611800 168 376 168 55 55 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 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102983 0.000000 5.248965 5.304887 0.000000 2.723806 2.748886 2.926247 0.000000 4.191236 5.057138 1.490827 2.499855 0.000000 5.055666 4.274912 1.497681 2.500698 2.467255 0.000000 3.033761 4.150231 2.535396 1.485489 1.564789 2.926896 0.000000 4.154141 3.157003 2.529125 1.485957 2.917476 1.561372 2.470782 0.000000 5.061499 6.470200 2.526161 3.856942 1.538449 3.853887 2.550747 4.354042 0.000000 5.133647 4.157483 2.520446 3.109408 3.090476 1.543241 3.710810 2.566856 4.477984 0.000000 6.196654 6.262308 1.480157 3.786572 2.517697 2.486218 3.231067 3.192755 2.963941 3.810917 0.000000 1.867767 1.710713 4.193713 1.368494 3.621220 3.582652 2.541934 2.492537 4.914048 3.750582 5.148600 0.000000 4.003613 4.855563 2.093277 2.717301 1.106941 2.683210 2.160216 3.261944 2.150941 2.698752 3.413911 3.532170 0.000000 6.070358 4.948771 2.100953 3.426660 3.392838 1.107711 3.875963 2.161850 4.619629 2.160244 2.539402 4.487389 3.703213 0.000000 3.719508 4.739328 2.842178 2.119023 2.207909 3.350712 1.109447 2.747237 2.815960 4.453901 2.998084 3.220043 3.089312 4.086850 0.000000 2.417026 4.382379 3.474963 2.135863 2.195759 3.915084 1.101309 3.424607 2.764235 4.450089 4.208577 2.672947 2.485225 4.920584 1.787298 0.000000 4.396449 2.546027 3.486163 2.106018 3.906991 2.214666 3.405101 1.101794 5.392814 2.753825 4.179035 2.546982 4.057341 2.571343 3.733240 4.228822 0.000000 4.699695 3.871225 2.823944 2.109977 3.322667 2.206495 2.730355 1.108703 4.544170 3.520860 2.942866 3.175783 3.951909 2.450042 2.538079 3.735542 1.797915 0.000000 4.742982 6.626979 3.464118 4.177981 2.180228 4.638534 2.832181 4.977245 1.104688 5.061227 4.037748 5.000845 2.428404 5.518058 3.233829 2.596156 5.958146 5.253552 0.000000 5.479990 6.906738 2.916706 4.183015 2.211884 4.274703 2.791012 4.595129 1.105384 5.184967 2.809174 5.322673 3.092895 4.903945 2.603664 3.065918 5.686290 4.516358 1.784438 0.000000 5.992551 7.205304 2.711154 4.668926 2.178211 4.124460 3.511694 4.955296 1.103972 4.597202 3.106873 5.747077 2.535143 4.757276 3.805219 3.796926 5.963416 5.191678 1.787436 1.792066 0.000000 4.300098 3.694051 2.910960 2.784975 2.919053 2.213007 3.381248 2.797005 4.303292 1.103954 4.338500 3.157026 2.237155 3.097317 4.316308 3.886233 2.989861 3.855564 4.657747 5.122500 4.545605 0.000000 5.980465 5.230153 2.687320 4.044295 3.377024 2.177497 4.365734 3.518208 4.519644 1.103263 3.929446 4.756321 2.910000 2.543625 5.092414 5.072325 3.802255 4.358189 5.141111 5.298051 4.370013 1.793239 0.000000 5.570595 3.947148 3.463459 3.607479 4.115202 2.185317 4.510894 2.860162 5.548944 1.104375 4.597490 4.010377 3.745109 2.442006 5.201755 5.253893 2.610910 3.807793 6.124824 6.205711 5.692167 1.775458 1.796368 0.000000 7.042961 6.690710 2.109220 4.475402 3.443637 2.666393 4.183416 3.556006 3.970119 3.932746 1.104459 5.800286 4.188255 2.246640 3.975570 5.210645 4.366366 3.276556 5.058439 3.860555 3.928185 4.690727 3.936204 4.549460 0.000000 5.959776 6.054310 2.204813 3.577648 2.894326 2.893925 3.047563 3.031954 3.359084 4.377783 1.117870 4.925953 3.913033 2.963825 2.470270 4.030679 4.023002 2.436877 4.331389 2.939504 3.787670 4.820828 4.722835 5.063374 1.792722 0.000000 6.715787 7.161137 2.127367 4.558080 2.786788 3.430670 3.696948 4.192125 2.623195 4.583839 1.102511 5.907651 3.691554 3.546001 3.423509 4.506261 5.217954 3.956107 3.711208 2.302857 2.549731 5.017892 4.525004 5.470738 1.777451 1.792896 0.000000 1.380553 2.783963 6.307657 3.611509 5.389986 5.855433 4.275684 4.858133 6.374998 5.731359 7.314155 2.365749 5.085244 6.810809 4.945249 3.778502 4.794878 5.469132 6.067072 6.831780 7.259396 4.867612 6.640189 5.939233 8.068038 7.070651 7.928376 0.000000 C8H16N2S2 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 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,5,6,12,3,4,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s5;s6;s3;s1s2s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0676865 0.4910470 0.3837991 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= 6328 NPrTT= 30188 LenC2= 5911 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.15D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.12188086013 -1219.18317654632 -0.061295686199 -1219.24661106283 -0.063434516506 -1217.69480539402 1.551805668812 -1219.16051902948 -1.465713635466 -1219.29056675832 -0.130047728834 -1219.31640811049 -0.025841352173 -1219.31880839559 -0.002400285100 -1219.31912973216 -0.000321336565 -1219.31915385592 -0.000024123769 -1219.31915483402 -0.000000978096 -1219.31908424552 0.000070588505 -1219.31908469975 -0.000000454230 -1219.31908457779 0.000000121954 -1219.31908473542 -0.000000157626 -1219.31908474260 -0.000000007185 -1219.31908474353 -0.000000000930 -1219.31908474365 -0.000000000113 -1219.31908474367 -0.000000000019 -1219.31908474368 -0.000000000015 -1219.31908474 20 1.215016903348e+03 -4.803771008214e+03 1.405153558942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191881. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 3.27D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 1.18D+02 2.71D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 4.03D-01 7.78D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 3.37D-04 2.23D-03. 44 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 4.36D-08 2.26D-05. 4 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 2.50D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 7.23D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.405 -7.287 143.395 9.557 3.750 90.647 304.634 -39.728 283.013 25.655 9.237 149.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1356.200S 2017-11-14T06:13:19.000+01:00 -88.09978 -88.03345 -14.05823 -13.99935 -10.00054 -9.94833 -9.94465 -9.94169 -9.93750 -9.92204 -9.89935 -9.88414 -7.70230 -7.63543 -5.72553 -5.72011 -5.71168 -5.65933 -5.65120 -5.64661 -0.90456 -0.84661 -0.73587 -0.73257 -0.68463 -0.66453 -0.63784 -0.62163 -0.61062 -0.56269 -0.52434 -0.49180 -0.45150 -0.44269 -0.43016 -0.42859 -0.41548 -0.39391 -0.37916 -0.36979 -0.36245 -0.35693 -0.35454 -0.34295 -0.33664 -0.32679 -0.31679 -0.31099 -0.30942 -0.30123 -0.29453 -0.22644 -0.19539 -0.17842 -0.16688 -0.05372 -0.02248 0.01895 0.06171 0.07236 0.07723 0.07914 0.08523 0.09247 0.10756 0.11939 0.12559 0.12796 0.13766 0.14509 0.15389 0.15519 0.16120 0.16485 0.17496 0.17775 0.18696 0.19249 0.20122 0.20882 0.22218 0.22462 0.23688 0.24522 0.26247 0.27213 0.27947 0.29258 0.31366 0.31862 0.32971 0.34206 0.35142 0.35940 0.37603 0.38985 0.39077 0.40089 0.40877 0.42123 0.43106 0.43831 0.44545 0.46874 0.47235 0.50553 0.51957 0.52883 0.56044 0.57234 0.58612 0.60941 0.62875 0.64182 0.67730 0.69321 0.73389 0.76541 0.77341 0.81118 0.82415 0.86775 0.88967 0.89455 0.92005 0.95185 0.96045 0.98096 0.99178 1.02931 1.04238 1.05484 1.07553 1.08395 1.10673 1.10877 1.12502 1.13141 1.16727 1.17895 1.18777 1.25165 1.26599 1.31516 1.33463 1.39102 1.50585 1.53609 5.09290 5.11449 5.14942 5.17720 5.20156 5.20855 7.30691 7.43043 22.39580 22.45677 22.54314 22.57084 22.60897 22.63617 22.64456 22.67011 31.45732 31.53607 191.53545 191.67555 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.017716 0.008878 -0.080274 0.049924 -0.038188 -0.074007 -0.398088 -0.408357 -0.755929 -0.710731 -0.661031 -0.536348 0.244357 0.215155 0.226589 0.242901 0.257860 0.236891 0.224852 0.214566 0.243769 0.226997 0.233097 0.223867 0.229723 0.191840 0.247993 0.161412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N C C C C C C C C 0.143696 0.008878 -0.080274 0.049924 0.206169 0.141147 0.071402 0.086394 -0.072743 -0.026770 0.008524 -0.536348 0.00000 -1.58248366e+00 5.27076335e-01 -3.50564345e-01 1.72405394e+02 -7.28710912e+00 1.43395278e+02 9.55662392e+00 3.74964615e+00 9.06472870e+01 -29.0138 -13.4807 -0.0029 -0.0028 -0.0022 7.7967 42.5742 49.0182 97.2584 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 40.9437 48.8402 97.2312 116.0912 174.5715 181.5643 200.1007 219.8302 247.5381 282.2262 293.1621 298.6113 317.4433 341.9635 364.9517 388.1764 402.4397 436.9685 478.5573 520.4993 527.0185 572.6526 681.8502 705.1507 792.7136 828.1816 854.7845 876.2544 897.0873 931.5235 936.2540 985.0501 1027.4383 1045.8241 1081.1807 1095.0726 1107.7066 1117.8005 1123.7802 1158.0007 1189.3397 1213.2479 1230.8707 1247.2292 1282.8994 1293.4785 1329.8828 1337.5317 1349.9948 1365.5867 1388.0827 1388.9779 1434.7872 1443.6346 1451.9892 1461.0748 1467.8290 1473.4929 1478.4839 1480.9262 1486.3629 1491.3181 2464.9534 2869.3800 2971.3232 2976.9152 2985.4845 2994.1441 3003.1910 3004.6650 3031.4411 3076.7659 3078.0106 3085.3975 3089.6053 3090.5678 3092.2412 3101.5034 4.8238 6.4893 3.5982 2.5053 1.2153 1.1701 2.5347 2.7286 1.2251 3.4072 3.3802 2.2595 1.3183 2.1932 3.1705 3.2176 2.8695 3.6028 3.3301 2.6839 5.3226 5.0029 2.8705 3.4028 2.7359 1.6904 1.7630 2.2106 1.7952 1.9555 1.9721 2.7197 1.8308 2.1001 1.7017 1.7802 1.6374 2.5935 1.8862 3.1179 2.6289 2.3613 1.3195 1.4761 1.4544 1.3118 1.3077 1.3777 1.3586 1.3101 1.2217 1.2301 1.3485 1.4601 1.0771 1.1560 1.1607 1.0488 1.2505 1.0647 1.0525 1.0545 1.0374 1.0573 1.0671 1.0662 1.0370 1.0383 1.0834 1.0817 1.0730 1.0988 1.0975 1.0965 1.0984 1.0988 1.0994 1.1007 0.0048 0.0091 0.0200 0.0199 0.0218 0.0227 0.0598 0.0777 0.0442 0.1599 0.1712 0.1187 0.0783 0.1511 0.2488 0.2857 0.2738 0.4053 0.4493 0.4284 0.8710 0.9666 0.7863 0.9969 1.0129 0.6831 0.7589 1.0000 0.8512 0.9998 1.0185 1.5549 1.1387 1.3533 1.1720 1.2578 1.1837 1.9092 1.4035 2.4633 2.1910 2.0479 1.1778 1.3529 1.4103 1.2931 1.3627 1.4521 1.4588 1.4394 1.3869 1.3983 1.6356 1.7928 1.3379 1.4539 1.4734 1.3416 1.6106 1.3758 1.3700 1.3818 3.7139 5.1288 5.5506 5.5671 5.4459 5.4844 5.7570 5.7535 5.8099 6.1285 6.1265 6.1502 6.1776 6.1834 6.1939 6.2383 0.6777 0.0914 0.9293 1.2355 0.3673 0.1639 1.0224 1.7398 0.1492 3.0541 2.9298 19.4296 20.6069 0.3552 4.2941 2.8856 11.4076 5.6446 9.2268 17.6203 8.0918 5.3321 12.8521 18.2492 17.7562 19.9819 24.3727 25.5244 9.4072 22.4381 6.4605 50.3112 50.5054 5.8722 6.3241 28.2679 13.7226 57.0845 10.8996 18.0754 65.3806 7.1194 53.3150 40.0877 36.3791 24.4161 4.2072 2.5573 4.9087 0.0222 13.9324 22.9141 94.2906 61.5229 13.4514 33.3206 81.4713 10.2634 31.3796 14.4594 4.8842 2.8844 4.3923 89.6540 14.5759 43.5121 29.0162 9.5986 39.1780 36.0603 50.7124 21.4823 8.2642 19.4056 37.4444 30.2741 21.5340 24.5146 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.01 -0.10 -0.03 0.19 0.07 0.00 0.04 0.00 0.03 -0.18 0.08 0.01 -0.03 0.07 0.01 -0.07 -0.02 0.02 -0.16 -0.02 0.04 -0.17 0.07 0.00 0.06 0.20 -0.02 -0.12 -0.08 -0.01 0.16 -0.04 0.00 -0.01 0.19 0.02 -0.08 0.04 0.01 -0.04 -0.12 -0.04 -0.13 -0.01 0.04 -0.25 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