Gaussian 09 GINC-KIMIK2125 CBGUSER 000078160 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.2009 0 1 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24263.inp" -scrdir="/scratch/" chk=000078160.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 6 8 9 7 9 5 6 10 11 7 12 13 14 15 16 17 18 19 20 1.8155 1.8074 1.5928 1.4637 1.1748 1.5331 1.5263 1.097 1.0974 1.5247 1.0967 1.0971 1.0951 1.095 1.0982 1.0983 1.0933 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 10 4 4 4 7 7 12 1 1 1 4 4 14 3 3 3 5 5 16 1 1 1 18 18 19 1 3 4 4 4 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 8 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 98.3545 114.9124 110.8591 109.7137 109.0717 109.635 110.0868 107.4059 112.5076 109.5283 109.2936 108.8378 109.4151 107.1109 110.5301 108.8541 108.8634 110.085 109.9888 108.4742 109.8638 110.6844 110.5603 109.3906 108.5386 107.7468 109.2328 110.4178 110.4241 108.5035 108.5072 109.7065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 2 2 9 9 3 3 17 17 -1 -2 180.9425 estimate D2E/DX2|estimate D2E/DX2 179.4769 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 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 3 3 3 4 4 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 6 6 6 8 8 8 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 14 15 18 19 20 5 16 17 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 3 16 17 3 16 17 3 16 17 178.5356 -60.4419 57.6261 179.8284 60.5847 -60.9195 177.7693 -61.3176 57.9963 178.6054 57.4199 -59.6397 -60.1615 178.653 61.5933 57.232 -63.9535 178.9868 -179.8564 59.8554 -59.6186 58.8642 -61.424 179.1019 -59.0821 -179.3703 61.1556 61.4331 -60.256 -177.5694 -176.9875 61.3234 -55.99 -60.2527 178.0582 60.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3570 NPrTT= 16873 LenC2= 3162 LenP2D= 10417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00231 0.00272 0.00334 0.00420 0.00444 0.00960 0.03541 0.03638 0.04546 0.04728 0.04756 0.04861 0.04891 0.05046 0.06100 0.08200 0.08493 0.09661 0.09758 0.10234 0.11326 0.11619 0.12119 0.12346 0.13583 0.13797 0.14059 0.16000 0.16219 0.18573 0.21926 0.22037 0.22119 0.22528 0.25250 0.25511 0.27448 0.29377 0.29981 0.31205 0.33879 0.33982 0.34002 0.34019 0.34072 0.34093 0.34236 0.34343 0.34450 0.34455 0.35531 0.56290 1.02861 RFO step: Lambda=-5.60496720D-06. 1 0.00083816 0.00177514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001453 0.000227 0.000001 0.000000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086671e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 6 8 9 7 9 5 6 10 11 7 12 13 14 15 16 17 18 19 20 1.8939 1.8815 1.6382 1.4293 1.2054 1.5456 1.5387 1.1067 1.1084 1.5508 1.1085 1.1071 1.1054 1.1058 1.1091 1.1085 1.1012 1.1022 1.1023 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0015|-DE/DX = 0.0006|-DE/DX = -0.0014|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 7 5 5 5 6 6 10 4 4 4 7 7 12 1 1 1 4 4 14 3 3 3 5 5 16 1 1 1 18 18 19 1 3 4 4 4 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 8 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 98.7573 180.0 111.6984 109.7346 109.5236 109.4259 109.3987 106.941 113.2246 109.9687 110.2501 107.0296 109.0055 107.1361 109.3735 108.2504 108.1327 110.9347 111.0859 108.9774 112.9067 108.8524 108.7415 109.4723 109.5311 107.1704 106.6066 110.5158 110.5178 109.4151 109.4282 110.2787 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A33 2 9 3 17 -1 179.876 -DE/DX|=|0.0001 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 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 14 15 18 19 20 5 16 17 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 3 16 17 3 16 17 3 16 -179.9848 -59.003 58.9212 -179.8573 61.3286 -61.0264 170.5493 -67.669 48.7713 179.1209 59.4515 -58.4654 -59.3433 -179.0126 63.0705 57.7638 -61.9056 -179.8224 -178.7307 61.9319 -59.4455 59.5551 -59.7823 178.8404 -57.3013 -176.6387 61.984 63.8227 -57.6089 -174.8454 -174.8386 63.7298 -53.5067 -59.2809 179.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.2009 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.075232 0.000000 5.524766 2.767537 0.000000 2.751201 5.611356 2.973770 0.000000 4.141552 5.052291 2.446246 1.533111 0.000000 1.815457 7.086163 4.376023 1.526322 2.519229 0.000000 5.292262 3.645656 1.463748 2.542635 1.524750 3.887477 0.000000 1.807411 9.657504 6.988688 4.144993 5.253634 2.741558 6.618314 0.000000 6.587125 1.592797 1.174850 4.071163 3.518473 5.518810 2.229709 8.114202 0.000000 2.924136 5.216215 2.638042 1.096988 2.165277 2.158310 2.790593 4.466817 3.701154 0.000000 2.933102 5.655884 3.315808 1.097354 2.157324 2.164329 2.757860 4.457457 4.244143 1.768549 0.000000 4.430028 5.789499 3.387122 2.162662 1.096657 2.735696 2.146472 5.311047 4.348190 3.069290 2.510424 0.000000 4.438851 5.323880 2.692421 2.160007 1.097129 2.750045 2.154226 5.344122 3.783748 2.500891 3.062151 1.764752 0.000000 2.404194 7.298118 4.533687 2.162634 2.761253 1.095121 4.189521 2.890993 5.707256 2.503256 3.071643 3.075663 2.537345 0.000000 2.404211 7.624852 4.964415 2.161296 2.757820 1.094963 4.171992 2.863948 6.079442 3.066244 2.506941 2.518415 3.097109 1.777126 0.000000 5.399762 3.754124 2.117620 2.784806 2.154738 4.182998 1.098236 6.820144 2.578067 3.145245 2.547096 2.480258 3.060606 4.726650 4.353751 0.000000 6.211590 3.717990 2.116151 3.477531 2.143850 4.659603 1.098330 7.395763 2.554891 3.792461 3.745272 2.432447 2.472543 4.835389 4.803613 1.774201 0.000000 2.400797 10.446502 7.842154 5.031460 6.247466 3.729811 7.553171 1.093282 8.937026 5.245380 5.238411 6.339928 6.369268 3.911082 3.890268 7.696662 8.382598 0.000000 2.416643 9.735636 7.014278 4.361980 5.301394 2.912606 6.722579 1.093121 8.167099 4.590537 4.909525 5.422023 5.164618 2.634840 3.149314 7.091801 7.425084 1.774466 0.000000 2.416728 9.959512 7.282744 4.349631 5.291454 2.915918 6.696271 1.093124 8.410991 4.906426 4.558737 5.121579 5.459757 3.192037 2.610198 6.828911 7.391627 1.774510 1.787649 0.000000 4.3666905 0.2868682 0.2741583 -9.91667 -9.90861 -9.90530 -9.89902 -7.69551 -7.66909 -5.71846 -5.71069 -5.70748 -5.69251 -5.68737 -5.67726 -0.92602 -0.76049 -0.74247 -0.72026 -0.67256 -0.60766 -0.55184 -0.52849 -0.49062 -0.44487 -0.42542 -0.41387 -0.39875 -0.38598 -0.38261 -0.37807 -0.35545 -0.33978 -0.33799 -0.31065 -0.30012 -0.29548 -0.26906 -0.24633 -0.22293 -0.17997 -0.07176 -0.01972 0.02437 0.04942 0.05484 0.08226 0.08764 0.11572 0.12283 0.13445 0.14668 0.15081 0.16079 0.16560 0.17152 0.18116 0.18689 0.20546 0.21831 0.23157 0.24047 0.24278 0.25912 0.26663 0.27698 0.28748 0.29427 0.30260 0.32592 0.33653 0.34580 0.37944 0.38881 0.39277 0.41097 0.44634 0.47145 0.49676 0.51865 0.54480 0.56024 0.57531 0.59738 0.61487 0.65220 0.66784 0.67780 0.75434 0.76246 0.81860 0.84397 0.86448 0.90129 0.93617 0.96738 0.99241 1.01474 1.03659 1.06576 1.07755 1.09148 1.12291 1.14334 1.19463 1.22425 1.28028 1.37168 1.43490 5.09208 5.09644 5.15256 5.15559 5.18552 5.25306 7.34354 7.39696 22.44718 22.48443 22.55037 22.57726 22.63752 22.67116 31.49173 191.57741 191.64296 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 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 -88.09258 -88.06562 -14.03588 -9.99049 -9.95669 -9.91667 -9.90861 -9.90530 -9.89902 -7.69551 -7.66909 -5.71846 -5.71069 -5.70748 -5.69251 -5.68737 -5.67726 -0.92602 -0.76049 -0.74247 -0.72026 -0.67256 -0.60766 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74100 1.22742 0.97670 1.00940 1.06774 0.85304 1.78912 1.79815 1.81015 0.21222 0.21138 0.20945 0.58357 0.69205 0.84601 0.28477 0.57735 0.88498 0.74106 1.22734 0.97764 1.00887 1.09001 0.82120 1.79147 1.80172 1.80299 0.21313 0.21066 0.21039 0.59836 0.73634 0.75387 0.30460 0.75289 0.78373 1.15952 0.83052 0.88200 0.60291 1.03591 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2.179236 5.520110 3.607724 2.546651 3.102718 1.782576 0.000000 2.473920 6.391502 4.668561 2.192076 2.829997 1.105432 4.277747 2.988803 5.283957 2.523644 3.100430 3.185770 2.619316 0.000000 2.472513 7.309765 5.087507 2.194257 2.812568 1.105790 4.257665 2.986305 5.966504 3.101336 2.540837 2.603313 3.146980 1.799936 0.000000 5.465724 4.751000 2.072998 2.814379 2.186746 4.238146 1.109068 6.984354 3.171783 3.155130 2.588538 2.505298 3.095365 4.809080 4.448801 0.000000 6.328884 4.745757 2.071132 3.531289 2.187051 4.734708 1.108455 7.598051 3.169717 3.854754 3.799586 2.437713 2.523755 4.955134 4.895782 1.784531 0.000000 2.436588 9.369018 8.047892 5.126759 6.386347 3.839417 7.700129 1.101203 8.518417 5.317959 5.301301 6.523061 6.534971 4.007421 4.003751 7.820090 8.557742 0.000000 2.491677 8.607096 7.248179 4.486456 5.479752 3.041230 6.912433 1.102203 7.727992 4.685901 5.012435 5.654596 5.361633 2.747230 3.285258 7.267495 7.652843 1.798451 0.000000 2.491790 9.309935 7.522420 4.484389 5.466218 3.038363 6.895627 1.102327 8.208811 5.019889 4.682765 5.341564 5.634800 3.283499 2.741385 7.029161 7.609445 1.798698 1.808916 0.000000 1.9576685 0.3413863 0.3005329 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= 121 121 121 121 121 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 16873 LenC2= 3182 LenP2D= 10400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.30623410089 -1085.24153867134 0.064695429548 -1085.41082444206 -0.169285770718 -1085.45655061630 -0.045726174237 -1085.50752247849 -0.050971862189 -1085.51013383723 -0.002611358743 -1085.51098801795 -0.000854180717 -1085.51103862549 -0.000050607545 -1085.51104002097 -0.000001395475 -1085.51116397439 -0.000123953425 -1085.51116390983 0.000000064560 -1085.51116383854 0.000000071294 -1085.51116405435 -0.000000215808 -1085.51116408752 -0.000000033175 -1085.51116408893 -0.000000001407 -1085.51116408901 -0.000000000079 -1085.51116408902 -0.000000000016 -1085.51116409 17 1.082725985915e+03 -3.641785875877e+03 9.350195156034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47979716e-01 1.33322921e+00 1.86709008e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006138282 -0.032831635 0.015277260 0.022936226 -0.006520913 0.003311252 -0.093388258 0.029066134 -0.011149389 -0.000010297 0.002926982 -0.001848004 -0.002607704 -0.002008139 0.000638895 0.011120278 0.011405873 -0.002669954 -0.034765617 0.021994188 -0.000515798 -0.016512355 0.007105249 -0.005644417 0.108408319 -0.046105329 0.004548310 0.003017230 -0.004786856 -0.002343933 -0.000633170 -0.002347018 0.006894700 -0.002124734 0.006709902 0.003706900 0.000906715 0.001570845 -0.006502056 0.000027552 0.002403522 -0.007340457 -0.002500758 0.007132361 0.002895558 0.001528990 -0.003082502 0.005586345 0.005951001 0.002780274 -0.001702130 -0.002898973 -0.004191300 0.001289005 -0.001612788 0.002455443 -0.006699589 -0.002979941 0.006322919 0.002267502 0.108408319 0.021755762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.53810934047 -1085.54242154498 -0.004312204514 -1085.54243924355 -0.000017698569 -1085.54240123046 0.000038013088 -1085.54246645029 -0.000065219833 -1085.54247052379 -0.000004073499 -1085.54255986233 -0.000089338539 -1085.54255996446 -0.000000102129 -1085.54255989655 0.000000067905 -1085.54255998172 -0.000000085165 -1085.54255998706 -0.000000005337 -1085.54255998737 -0.000000000313 -1085.54255998737 -0.000000000003 -1085.54255998737 -0.000000000002 -1085.54255999 14 1.081897700915e+03 -3.625824439598e+03 9.275741043375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 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 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 -88.073215 -88.069524 -14.042431 -9.996601 -9.977276 -9.929244 -9.923314 -9.918067 -9.912335 -7.673918 -7.671038 -5.697551 -5.695267 -5.692887 -5.684256 -5.684174 -5.682256 -0.888078 -0.760843 -0.731673 -0.699545 -0.676551 -0.622545 -0.565996 -0.533265 -0.498010 -0.445254 -0.430577 -0.413434 -0.386005 -0.381213 -0.378664 -0.374573 -0.358001 -0.343673 -0.337471 -0.318539 -0.306964 -0.303233 -0.272555 -0.210284 -0.209668 -0.185271 -0.022980 -0.020787 0.003395 0.023930 0.037040 0.064249 0.081660 0.103288 0.113230 0.119900 0.134077 0.139447 0.147774 0.157232 0.157963 0.167336 0.176227 0.195446 0.203029 0.217523 0.223314 0.238227 0.248751 0.257055 0.267622 0.273553 0.290349 0.299880 0.311781 0.332503 0.342595 0.356713 0.384427 0.394507 0.407064 0.423954 0.455901 0.468117 0.498326 0.541752 0.579709 0.589793 0.594533 0.614102 0.669008 0.693388 0.729160 0.762487 0.792776 0.822598 0.839321 0.865804 0.900707 0.926727 0.980198 0.999411 1.017696 1.042920 1.048878 1.066208 1.073860 1.100300 1.123580 1.159600 1.205236 1.243219 1.358123 1.408791 5.117322 5.117836 5.146863 5.147769 5.189342 5.238164 7.331766 7.374897 22.386802 22.460268 22.533972 22.558874 22.608095 22.647902 31.468332 191.557265 191.611532 121.096417 121.096240 22.043059 15.955000 15.959443 15.957847 15.957855 15.957091 15.958027 18.393089 18.391802 17.453061 17.449145 17.460329 17.467929 17.468034 17.474386 2.142045 1.535467 1.726341 2.009815 1.810206 1.562013 1.682035 1.616736 1.355337 1.040871 1.047592 1.172915 1.231472 1.214476 1.869807 1.325943 1.133645 1.340691 1.365620 1.274788 1.073625 1.576052 1.767863 1.859716 1.840699 1.834326 1.940626 1.912850 1.775138 2.154995 2.545978 1.131500 0.977507 1.154887 1.161654 1.327757 1.267372 1.206024 1.149014 1.215665 0.976301 1.267735 1.317279 1.208145 1.505510 1.629377 1.351272 1.402320 1.400059 1.272865 1.394318 1.207474 1.474770 1.543643 1.458657 1.769040 1.604306 1.557645 1.606436 1.582963 2.210673 1.557671 2.509702 2.525992 2.031361 2.775606 2.689240 2.653645 2.629240 2.696172 2.598647 2.329758 2.515502 2.351357 3.069276 3.336027 3.989397 2.928235 3.008420 2.900152 3.139794 3.044990 2.515340 2.558258 2.586055 2.561572 2.615065 2.622170 2.597378 2.732437 2.630249 3.082807 3.419214 2.805079 13.848507 13.848530 13.842783 13.886206 13.932904 13.878380 29.687628 29.711882 57.403346 57.411632 57.397553 57.398789 57.390056 57.374996 80.069379 495.071631 495.134854 1.081897700915D+03 PT810.800S 2017-06-13T13:44:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N C C C C C C H H H H H H H H H H H 0.225500 0.173740 0.145614 -0.331575 -0.374512 -0.717865 -0.449184 -0.880402 -0.419269 0.246004 0.210065 0.198773 0.215997 0.255815 0.247280 0.237367 0.246566 0.259452 0.255909 0.254725 0.00000 -9.92924 -9.92331 -9.91807 -9.91233 -7.67392 -7.67104 -5.69755 -5.69527 -5.69289 -5.68426 -5.68417 -5.68226 -0.88808 -0.76084 -0.73167 -0.69954 -0.67655 -0.62254 -0.56600 -0.53326 -0.49801 -0.44525 -0.43058 -0.41343 -0.38600 -0.38121 -0.37866 -0.37457 -0.35800 -0.34367 -0.33747 -0.31854 -0.30696 -0.30323 -0.27255 -0.21028 -0.20967 -0.18527 -0.02298 -0.02079 0.00340 0.02393 0.03704 0.06425 0.08166 0.10329 0.11323 0.11990 0.13408 0.13945 0.14777 0.15723 0.15796 0.16734 0.17623 0.19545 0.20303 0.21752 0.22331 0.23823 0.24875 0.25705 0.26762 0.27355 0.29035 0.29988 0.31178 0.33250 0.34259 0.35671 0.38443 0.39451 0.40706 0.42395 0.45590 0.46812 0.49833 0.54175 0.57971 0.58979 0.59453 0.61410 0.66901 0.69339 0.72916 0.76249 0.79278 0.82260 0.83932 0.86580 0.90071 0.92673 0.98020 0.99941 1.01770 1.04292 1.04888 1.06621 1.07386 1.10030 1.12358 1.15960 1.20524 1.24322 1.35812 1.40879 5.11732 5.11784 5.14686 5.14777 5.18934 5.23816 7.33177 7.37490 22.38680 22.46027 22.53397 22.55887 22.60810 22.64790 31.46833 191.55727 191.61153 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 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 -88.07322 -88.06952 -14.04243 -9.99660 -9.97728 -9.92924 -9.92331 -9.91807 -9.91233 -7.67392 -7.67104 -5.69755 -5.69527 -5.69289 -5.68426 -5.68417 -5.68226 -0.88808 -0.76084 -0.73167 -0.69954 -0.67655 -0.62254 -0.56600 -0.53326 -0.49801 -0.44525 -0.43058 -0.41343 -0.38600 -0.38121 -0.37866 -0.37457 -0.35800 -0.34367 -0.33747 -0.31854 -0.30696 -0.30323 -0.27255 -0.21028 -0.20967 -0.18527 -0.02298 -0.02079 0.00340 0.02393 0.03704 0.06425 0.08166 0.10329 0.11323 0.11990 0.13408 0.13945 0.14777 0.15723 0.15796 0.16734 0.17623 0.19545 0.20303 0.21752 0.22331 0.23823 0.24875 0.25705 0.26762 0.27355 0.29035 0.29988 0.31178 0.33250 0.34259 0.35671 0.38443 0.39451 0.40706 0.42395 0.45590 0.46812 0.49833 0.54175 0.57971 0.58979 0.59453 0.61410 0.66901 0.69339 0.72916 0.76249 0.79278 0.82260 0.83932 0.86580 0.90071 0.92673 0.98020 0.99941 1.01770 1.04292 1.04888 1.06621 1.07386 1.10030 1.12358 1.15960 1.20524 1.24322 1.35812 1.40879 5.11732 5.11784 5.14686 5.14777 5.18934 5.23816 7.33177 7.37490 22.38680 22.46027 22.53397 22.55887 22.60810 22.64790 31.46833 191.55727 191.61153 0.39616 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00013 -0.00011 0.00000 0.00173 0.00000 0.00000 0.00001 0.00006 0.00580 0.01567 -0.01165 0.00882 0.00410 0.01487 0.01789 -0.00203 -0.00015 0.00197 -0.00354 0.00141 -0.00001 -0.00010 0.00018 -0.00019 -0.00270 0.00167 0.00233 -0.00057 -0.00409 0.01049 0.00009 -0.00010 -0.00005 0.00136 -0.00003 -0.00143 0.01457 -0.00017 -0.00181 0.00354 0.00116 0.00074 0.00170 0.00032 -0.00289 -0.00012 0.00014 -0.00015 -0.00012 0.00120 0.00044 -0.00103 -0.00015 -0.00078 0.00066 0.00063 0.00008 0.00400 0.00272 -0.00045 0.00198 0.00035 0.00030 -0.00017 -0.00036 -0.00055 0.00154 0.00284 0.00179 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74105 1.22735 0.97760 1.00903 1.07248 0.87007 1.78956 1.79856 1.80685 0.21246 0.21162 0.21024 0.58406 0.69242 0.79987 0.36195 0.63530 0.83448 0.74107 1.22733 0.97774 1.00915 1.08897 0.82775 1.79985 1.79362 1.80172 0.21129 0.21256 0.21093 0.70899 0.62759 0.73316 0.69053 0.47310 0.75960 1.15910 0.83118 0.84345 0.48042 1.04136 1.01807 1.04636 0.18517 -0.07899 0.23056 1.17428 0.81428 0.72291 0.61650 0.85034 0.89617 0.91682 0.03426 0.14048 0.15548 1.17431 0.81424 0.72727 0.61849 0.84020 0.89634 0.91780 0.03967 0.14382 0.18288 1.17436 0.81421 0.71582 0.78659 0.85678 0.85056 0.92286 0.10045 0.19030 0.25914 1.17430 0.81432 0.73443 0.63826 0.88248 0.82775 0.93450 0.10366 0.12105 0.17764 1.17428 0.81440 0.72207 0.81185 0.83360 0.93837 0.91946 0.17320 0.22866 0.22665 1.17458 0.81431 0.80002 0.63054 0.82577 0.90793 0.80301 0.20550 0.16026 0.20303 0.51039 0.25219 0.51102 0.27823 0.51141 0.28195 0.51168 0.26905 0.51051 0.23873 0.51075 0.24579 0.50968 0.25608 0.51070 0.24610 0.50611 0.23812 0.50772 0.23685 0.50784 0.23907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N C C C C C C H H H H H H H H H H H 0.165061 0.105071 0.243311 -0.321515 -0.355006 -0.671075 -0.408396 -0.842532 -0.524952 0.237423 0.210747 0.206643 0.219266 0.250764 0.243460 0.234233 0.243203 0.255774 0.255429 0.253092 0.00000 -1.09710287e+00 1.86830531e+00 1.78305106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7886 4.7488 0.4532 5.5256 -74.5994 -72.1283 -70.8124 5.4171 7.8586 0.1268 -2.0860 0.3851 1.7009 5.4171 7.8586 0.1268 -63.2232 84.5765 18.9612 6.2728 51.2089 4.0744 11.2041 27.4251 10.2541 -5.4841 -3709.5725 -722.6030 -233.0667 232.9820 227.4123 133.3593 -84.9336 166.9642 -87.3023 -772.8612 -705.1450 -162.6314 -30.0353 48.2491 41.7539 0 -1085.54256 3.269E-9 3.52E-4 -1.5509139,0.2863143,1.2645995,4.0274585,5.8427034,0.0942656 C01 [X(C6H11N1S2)] -1.0971029 1.8683053 0.1783051 @ -0.000022075 -0.000189636 0.000107008 -0.000612675 0.001109188 0.000746631 0.001107810 -0.001688948 -0.000193907 -0.000102458 -0.000084479 -0.000011871 0.000079127 0.000172948 0.000082005 0.000239131 0.000319328 -0.000121596 -0.000291586 0.000399433 0.000010497 -0.000201502 0.000118128 -0.000129372 -0.000195010 0.000059964 -0.000675715 -0.000011604 0.000040207 -0.000010902 0.000028359 0.000023791 -0.000034044 -0.000028468 -0.000046545 -0.000011717 0.000000692 -0.000047400 0.000037872 -0.000037323 -0.000081688 0.000077922 -0.000008869 -0.000095408 0.000013753 -0.000030728 0.000035592 -0.000008267 -0.000045466 -0.000003435 0.000044869 0.000030273 0.000041740 -0.000015900 0.000045260 -0.000023350 0.000069618 0.000057112 -0.000059430 0.000023115 150.2009 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078160 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.2009 0 1 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16697.inp" -scrdir="/scratch/" chk=000078160-Freq.chk nprocshared=8 mem=31GB #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 000078160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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| 0.001686 0.000350 0.147218 0.035251 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.756831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.8100669489 128 284 128 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.164266 0.000000 5.695456 2.843578 0.000000 2.808582 5.214033 3.079147 0.000000 4.228977 5.079533 2.484650 1.545625 0.000000 1.893934 6.440229 4.493171 1.538732 2.552502 0.000000 5.389263 4.272855 1.429283 2.585446 1.550841 3.947319 0.000000 1.881493 8.721980 7.220204 4.266653 5.414674 2.865669 6.795850 0.000000 6.202961 1.638157 1.205436 3.875017 3.539445 5.220180 2.634719 7.766828 0.000000 2.969568 4.373315 2.768625 1.106685 2.183773 2.173745 2.829761 4.567449 3.248480 0.000000 2.948563 5.614837 3.427787 1.108408 2.182338 2.174677 2.814766 4.556780 4.260656 1.779939 0.000000 4.543384 6.117705 3.398502 2.188122 1.108478 2.798350 2.154240 5.514517 4.533521 3.101760 2.533155 0.000000 4.558558 5.011350 2.740552 2.190702 1.107105 2.794303 2.179236 5.520109 3.607724 2.546651 3.102718 1.782575 0.000000 2.473920 6.391502 4.668560 2.192076 2.829997 1.105432 4.277748 2.988802 5.283958 2.523644 3.100430 3.185770 2.619317 0.000000 2.472513 7.309765 5.087506 2.194256 2.812569 1.105789 4.257666 2.986304 5.966504 3.101336 2.540838 2.603314 3.146980 1.799936 0.000000 5.465724 4.751000 2.072997 2.814380 2.186746 4.238145 1.109067 6.984353 3.171782 3.155129 2.588538 2.505298 3.095364 4.809080 4.448802 0.000000 6.328884 4.745757 2.071132 3.531290 2.187051 4.734708 1.108455 7.598050 3.169717 3.854754 3.799586 2.437712 2.523754 4.955134 4.895782 1.784530 0.000000 2.436588 9.369018 8.047892 5.126758 6.386347 3.839417 7.700130 1.101204 8.518417 5.317959 5.301301 6.523061 6.534971 4.007421 4.003750 7.820090 8.557741 0.000000 2.491677 8.607096 7.248179 4.486456 5.479753 3.041231 6.912434 1.102203 7.727993 4.685901 5.012435 5.654597 5.361634 2.747231 3.285258 7.267495 7.652843 1.798451 0.000000 2.491791 9.309935 7.522419 4.484388 5.466218 3.038362 6.895627 1.102327 8.208811 5.019889 4.682765 5.341564 5.634800 3.283498 2.741385 7.029160 7.609444 1.798698 1.808915 0.000000 C6H11NS2 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 0 150.2009 AuxInfo=1/0/N:8,5,4,7,6,9,3,2,1/CRV:6.2,7.2,8.1/rA:20SS1N2CCCCCC2HHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s1;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.9576684 0.3413863 0.3005330 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= 3570 NPrTT= 16873 LenC2= 3182 LenP2D= 10400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.38287783339 -1085.39142898522 -0.008551151834 -1085.45889187789 -0.067462892669 -1085.22936135830 0.229530519591 -1085.52325125503 -0.293889896730 -1085.54017913411 -0.016927879078 -1085.54237466347 -0.002195529359 -1085.54251836332 -0.000143699854 -1085.54252209898 -0.000003735659 -1085.54255787046 -0.000035771477 -1085.54255710043 0.000000770029 -1085.54255803982 -0.000000939395 -1085.54255804273 -0.000000002905 -1085.54255806697 -0.000000024247 -1085.54255806720 -0.000000000231 -1085.54255806721 -0.000000000004 -1085.54255806722 -0.000000000012 -1085.54255807 17 1.081897694232e+03 -3.625824471456e+03 9.275741522078e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 4160749568 MDV= 4126594927 LenX= 4126594927 LenY= 4126578102 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164219. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.80D-15 1.59D-09 XBig12= 1.71D+02 6.73D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 8.40D+01 1.89D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 4.85D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 9.23D-04 6.72D-03. 32 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 1.54D-07 5.47D-05. 4 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 8.91D-12 5.27D-07. 1 vectors produced by pass 6 Test12= 5.80D-15 1.59D-09 XBig12= 1.91D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 277 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.826 19.194 112.178 0.234 -0.098 68.970 201.052 72.838 236.713 -5.524 -3.850 114.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT331.100S 2017-06-13T13:45:22.000+02:00 -88.07321 -88.06953 -14.04243 -9.99660 -9.97728 -9.92924 -9.92332 -9.91806 -9.91234 -7.67391 -7.67104 -5.69755 -5.69527 -5.69288 -5.68426 -5.68418 -5.68225 -0.88808 -0.76085 -0.73167 -0.69954 -0.67655 -0.62254 -0.56600 -0.53326 -0.49801 -0.44525 -0.43058 -0.41344 -0.38600 -0.38121 -0.37866 -0.37457 -0.35800 -0.34367 -0.33747 -0.31854 -0.30696 -0.30323 -0.27255 -0.21028 -0.20967 -0.18527 -0.02298 -0.02079 0.00341 0.02393 0.03704 0.06425 0.08166 0.10329 0.11323 0.11990 0.13408 0.13944 0.14777 0.15723 0.15796 0.16733 0.17623 0.19544 0.20302 0.21752 0.22332 0.23823 0.24875 0.25706 0.26762 0.27356 0.29035 0.29988 0.31178 0.33250 0.34259 0.35672 0.38443 0.39451 0.40705 0.42393 0.45590 0.46811 0.49833 0.54175 0.57972 0.58978 0.59453 0.61413 0.66901 0.69339 0.72917 0.76249 0.79277 0.82259 0.83932 0.86581 0.90070 0.92673 0.98020 0.99941 1.01770 1.04292 1.04888 1.06621 1.07386 1.10030 1.12358 1.15960 1.20524 1.24321 1.35813 1.40879 5.11733 5.11783 5.14686 5.14777 5.18934 5.23816 7.33177 7.37490 22.38680 22.46027 22.53397 22.55887 22.60810 22.64790 31.46833 191.55727 191.61154 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 S S N C C C C C C H H H H H H H H H H H 0.165153 0.105040 0.243330 -0.321474 -0.355132 -0.671135 -0.408362 -0.842606 -0.524951 0.237435 0.210754 0.206673 0.219307 0.250768 0.243450 0.234233 0.243200 0.255777 0.255434 0.253106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S N C C C C C C 0.165153 0.105040 0.243330 0.126714 0.070848 -0.176917 0.069071 -0.078289 -0.524951 0.00000 1.25231379e+00 1.72870172e+00 4.11414508e-01 1.32826068e+02 1.91936855e+01 1.12178305e+02 2.34192181e-01 -9.76405163e-02 6.89699594e+01 0.0013 0.0018 0.0020 1.7829 7.1902 13.2617 20.7297 29.5144 45.5209 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 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 19.8503 29.0127 45.2827 70.6266 97.8375 101.7984 143.0222 160.4959 216.3109 282.8888 329.2935 395.6754 397.5532 474.1809 609.2962 664.7257 710.2479 755.9041 827.2514 869.9991 953.4367 970.1081 975.2535 1043.9605 1065.8943 1076.7448 1114.4726 1154.0790 1224.7482 1254.6945 1268.2408 1295.8485 1318.0165 1339.9213 1347.5823 1364.2166 1449.9786 1453.9182 1460.3860 1462.9076 1468.2204 1481.2143 2208.3551 2965.3774 2980.8990 2985.6573 2994.5148 2999.1403 3015.9662 3031.8826 3051.5734 3073.0095 3109.4849 3128.3358 9.0097 3.9233 4.0263 3.8421 2.3016 2.9783 2.3137 1.2271 2.4045 4.7794 3.5310 12.1490 11.2415 3.1050 3.9923 6.8673 5.4901 1.1392 1.4280 1.7053 1.7915 1.3391 1.3388 1.5093 2.3883 2.9018 3.4955 1.6256 1.1771 1.2386 1.2048 1.0892 1.2288 1.2826 1.1654 1.4428 1.0534 1.0889 1.0701 1.0589 1.0781 1.0934 12.2108 1.0577 1.0611 1.0602 1.0556 1.0310 1.1010 1.0994 1.1055 1.1074 1.1056 1.1021 0.0021 0.0019 0.0049 0.0113 0.0130 0.0182 0.0279 0.0186 0.0663 0.2253 0.2256 1.1207 1.0468 0.4113 0.8732 1.7878 1.6317 0.3835 0.5758 0.7605 0.9595 0.7425 0.7503 0.9691 1.5987 1.9822 2.5580 1.2757 1.0403 1.1488 1.1417 1.0776 1.2576 1.3568 1.2469 1.5820 1.3049 1.3562 1.3447 1.3351 1.3693 1.4134 35.0859 5.4800 5.5552 5.5684 5.5770 5.4639 5.9006 5.9543 6.0651 6.1613 6.2983 6.3549 0.2014 3.1573 0.8015 1.1950 0.8297 1.0946 3.5402 1.1130 1.5356 0.8839 5.2632 0.0704 1.0895 6.1450 14.4919 1.6620 3.1174 15.4839 3.0722 1.1195 3.2567 9.4501 9.7803 3.3979 1.0773 0.6168 2.1951 0.4572 3.4618 4.8030 11.2639 0.2992 10.6964 32.6587 8.8533 24.9600 16.2409 4.9417 6.5424 8.3771 27.9405 12.3464 904.2215 43.0502 11.8769 7.5996 75.8494 26.5278 29.2639 6.8832 7.9181 79.3898 23.3994 11.6313 16 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.16 -0.02 -0.02 0.36 -0.11 0.04 -0.08 0.19 -0.08 -0.08 0.09 -0.03 -0.05 0.09 0.00 -0.11 -0.02 0.01 -0.04 0.17 -0.02 -0.21 -0.22 0.08 0.13 0.04 -0.01 -0.12 0.11 -0.10 -0.03 0.14 -0.01 -0.02 0.08 0.04 -0.08 0.06 -0.01 -0.16 -0.07 -0.01 -0.06 -0.04 0.08 -0.01 0.20 -0.01 -0.01 0.17 0.00 -0.25 -0.25 0.07 -0.30 -0.27 0.05 -0.12 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