Gaussian 09 GINC-KIMIK2021 CBGUSER 000134213 EM64L-G09RevD.01 13-Jul-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 110.1139 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26032.inp" -scrdir="/scratch/" chk=000134213.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 4 7 6 6 15 16 5 6 8 9 10 11 12 13 14 1.8225 1.8063 1.2291 1.3788 1.0148 1.0145 1.523 1.519 1.0959 1.0962 1.0967 1.0941 1.0939 1.0932 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 15 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 1 1 1 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 98.134 122.4591 120.8854 116.6548 109.7333 107.6781 109.3146 111.4884 109.5538 109.0293 112.4178 109.9462 112.3405 106.6861 108.7504 106.3703 123.3692 123.4133 113.2119 108.6326 111.169 111.0425 108.0227 107.5912 110.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 15 15 16 16 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 8 12 13 14 2 4 2 4 9 10 11 9 10 11 9 10 11 2 3 2 3 2 3 58.48 179.9991 -61.6855 165.7588 47.0273 -76.1133 179.1085 -0.0655 -0.5564 -179.7305 51.8091 170.5032 -71.248 -67.3954 51.2987 169.5475 171.829 -69.4769 48.7719 -91.8375 87.3361 28.5815 -152.2448 149.6636 -31.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 2021 LenP2D= 7107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.86D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00326 0.00369 0.00662 0.01967 0.02403 0.03428 0.04428 0.05184 0.05647 0.05768 0.07926 0.09773 0.10292 0.12521 0.14757 0.15808 0.15993 0.16019 0.16045 0.16117 0.16488 0.18745 0.19540 0.21889 0.24473 0.25375 0.28389 0.29676 0.30078 0.33939 0.34105 0.34190 0.34391 0.34431 0.34466 0.34822 0.38236 0.45153 0.45688 0.49467 0.87248 RFO step: Lambda=-6.33904473D-08. 1 2 3 0.00161424 0.00000133 0.00000000 0.00000119 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.63197 3.55913 2.39403 2.60597 1.93263 1.92647 2.90216 2.92929 2.09405 2.08404 2.08587 2.08638 2.08080 2.08180 2.08078 1.73024 2.10173 2.06850 2.11134 1.94981 1.94767 1.82790 1.95062 1.92460 1.85695 1.93160 1.91333 1.93499 1.88476 1.89332 1.90490 2.14395 2.10832 2.02968 1.85800 1.92981 1.92279 1.91417 1.90866 1.92904 1.52606 -2.55919 -0.55721 -3.12211 1.08301 -1.05442 3.08968 -0.10508 0.00860 3.09702 1.03680 3.11394 -1.06498 -1.15952 0.91762 3.02188 3.06195 -1.14409 0.96017 -2.70896 0.48464 -0.51147 2.68213 1.59025 -1.49933 0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00007 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00013 0.00005 -0.00002 0.00001 0.00001 0.00008 -0.00003 -0.00005 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00004 -0.00004 0.00002 -0.00001 0.00007 0.00004 -0.00008 -0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00006 -0.00004 0.00004 -0.00001 -0.00011 0.00015 -0.00001 -0.00006 -0.00006 0.00004 0.00005 0.00004 0.00059 0.00053 0.00059 0.00059 0.00058 0.00061 -0.00004 0.00038 -0.00021 0.00021 -0.00050 -0.00047 -0.00044 -0.00052 -0.00049 -0.00046 -0.00046 -0.00043 -0.00041 -0.00045 -0.00087 -0.00047 -0.00089 -0.00053 -0.00095 0.00038 0.00034 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00015 0.00005 0.00003 0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00008 -0.00006 0.00014 -0.00010 -0.00017 -0.00010 -0.00020 0.00028 -0.00002 0.00021 0.00006 -0.00007 -0.00007 0.00002 0.00007 0.00000 0.00002 0.00014 -0.00015 -0.00025 -0.00004 -0.00007 0.00013 0.00004 0.00018 0.00189 0.00205 0.00213 -0.00087 -0.00086 -0.00101 -0.00028 -0.00011 0.00015 0.00032 -0.00062 -0.00061 -0.00070 -0.00057 -0.00055 -0.00064 -0.00099 -0.00098 -0.00107 0.00047 0.00030 0.00037 0.00021 0.00064 0.00048 0.00040 0.00047 0.00005 0.00001 0.00000 0.00000 0.00005 -0.00018 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00005 -0.00002 0.00009 -0.00009 -0.00018 -0.00004 -0.00016 0.00020 -0.00003 0.00021 0.00004 -0.00012 -0.00006 0.00008 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00026 -0.00010 -0.00013 0.00017 0.00009 0.00022 0.00249 0.00258 0.00272 -0.00028 -0.00028 -0.00040 -0.00032 0.00028 -0.00006 0.00053 -0.00113 -0.00108 -0.00114 -0.00109 -0.00104 -0.00111 -0.00146 -0.00141 -0.00147 0.00002 -0.00056 -0.00010 -0.00068 0.00011 -0.00047 3.63237 3.55960 2.39408 2.60597 1.93262 1.92647 2.90221 2.92910 2.09405 2.08407 2.08587 2.08639 2.08082 2.08178 2.08077 1.73019 2.10171 2.06859 2.11125 1.94963 1.94763 1.82774 1.95082 1.92457 1.85716 1.93164 1.91320 1.93493 1.88484 1.89334 1.90495 2.14396 2.10834 2.02967 1.85774 1.92971 1.92265 1.91434 1.90875 1.92926 1.52854 -2.55661 -0.55449 -3.12239 1.08273 -1.05482 3.08937 -0.10481 0.00854 3.09755 1.03567 3.11286 -1.06613 -1.16061 0.91658 3.02078 3.06049 -1.14550 0.95869 -2.70895 0.48408 -0.51157 2.68146 1.59036 -1.49980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000021 0.004304 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.446542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 4 7 6 6 15 16 5 6 8 9 10 11 12 13 14 1.922 1.8834 1.2669 1.379 1.0227 1.0194 1.5358 1.5501 1.1081 1.1028 1.1038 1.1041 1.1011 1.1016 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 6 15 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 1 1 1 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 16 16 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 12 13 14 13 14 14 99.1355 120.4202 118.5162 120.9709 111.7161 111.593 104.7312 111.7624 110.2716 106.3952 110.6723 109.6255 110.8667 107.9887 108.4792 109.143 122.8391 120.7978 116.292 106.4556 110.5697 110.1676 109.6738 109.3583 110.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 7 4 4 4 15 15 16 16 1 1 1 6 6 6 8 8 8 1 1 5 5 8 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 6 8 12 13 14 2 4 2 4 9 10 11 9 10 11 9 10 11 2 3 2 3 2 87.4366 -146.6307 -31.9257 -178.8835 62.052 -60.4139 177.0258 -6.0208 0.4926 177.446 59.4042 178.4157 -61.0191 -66.4355 52.576 173.1412 175.4369 -65.5516 55.0136 -155.2122 27.7678 -29.3049 153.675 91.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.1139 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.426454 0.000000 3.355502 2.296943 0.000000 1.822495 2.423701 2.420652 0.000000 2.741452 2.844411 3.695809 1.523043 0.000000 2.703763 1.229074 1.378803 1.519037 2.514380 0.000000 1.806347 4.872212 4.778824 2.741525 3.048357 4.112987 0.000000 2.417387 3.237182 2.507534 1.095918 2.153598 2.143382 2.910179 0.000000 2.890599 2.787527 4.191361 2.189720 1.096248 2.856824 3.346658 3.080868 0.000000 3.715802 2.852709 3.801772 2.159207 1.096744 2.694204 4.079210 2.551165 1.759271 0.000000 3.061875 3.928127 4.517147 2.187127 1.094101 3.473052 2.684871 2.455482 1.780423 1.753940 0.000000 2.392084 5.729979 5.518625 3.712226 4.116873 4.973381 1.093878 3.850502 4.306133 5.163799 3.747146 0.000000 2.425747 5.171082 4.741881 2.798835 3.170153 4.250523 1.093220 2.547598 3.777572 4.038440 2.647668 1.769654 0.000000 2.423694 5.013921 5.360853 3.073520 2.824367 4.460870 1.092697 3.413515 2.917758 3.853250 2.277716 1.764380 1.793348 0.000000 3.358624 3.209634 1.014814 2.579272 3.989591 2.105437 4.565432 2.277490 4.645712 4.181088 4.617192 5.232081 4.357622 5.294368 0.000000 4.225664 2.580341 1.014538 3.373363 4.543801 2.089618 5.746505 3.505778 4.937056 4.533947 5.435423 6.448266 5.747678 6.316189 1.727105 0.000000 3.6743511 1.4352022 1.2281076 -9.91385 -9.88596 -7.67821 -5.70180 -5.69648 -5.68621 -0.96710 -0.83530 -0.76313 -0.68493 -0.61320 -0.57154 -0.52072 -0.48161 -0.45193 -0.41836 -0.39038 -0.37678 -0.36326 -0.35838 -0.33784 -0.32420 -0.32189 -0.27304 -0.23547 -0.20752 -0.18706 -0.03117 0.01737 0.05676 0.07208 0.08929 0.10086 0.11995 0.13689 0.15039 0.15936 0.16752 0.18251 0.19708 0.20853 0.23304 0.23958 0.26386 0.27217 0.29411 0.31201 0.33695 0.34881 0.36469 0.38713 0.39796 0.44710 0.47330 0.49737 0.51077 0.52685 0.54203 0.59340 0.61969 0.66684 0.69331 0.78701 0.80056 0.82390 0.86488 0.89750 0.91871 0.93221 0.99228 1.05716 1.06481 1.07923 1.08820 1.11599 1.13788 1.19020 1.29075 1.34583 1.66841 5.14936 5.15789 5.23499 7.38587 22.42118 22.55261 22.57751 22.64858 31.44344 41.54831 191.62861 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 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 -88.07467 -18.73542 -14.02210 -10.00663 -9.93641 -9.91385 -9.88596 -7.67821 -5.70180 -5.69648 -5.68621 -0.96710 -0.83530 -0.76313 -0.68493 -0.61320 -0.57154 -0.52072 -0.48161 -0.45193 -0.41836 -0.39038 -0.37678 -0.36326 -0.35838 -0.33784 -0.32420 -0.32189 -0.27304 -0.23547 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 0.74102 1.22739 0.97703 1.00911 1.07211 0.85129 1.78855 1.80674 1.80175 0.21241 0.21002 0.21072 0.57517 0.80232 0.73972 0.27186 0.79629 0.64810 1.13246 0.85924 0.97356 0.83525 1.22998 1.13348 1.03890 0.36995 0.34249 0.29685 1.15913 0.83128 0.82846 0.71664 1.01125 1.03517 1.09914 0.24094 0.28356 0.39824 1.17428 0.81407 0.71625 0.73015 0.86373 0.89000 0.89794 0.11173 0.16445 0.19664 1.17421 0.81433 0.72524 0.66863 0.92922 0.84998 0.94609 0.20720 0.09143 0.25533 1.17452 0.81409 0.79157 0.20348 0.89128 0.81178 0.79205 0.11932 0.05359 0.09936 1.17417 0.81437 0.72271 0.81254 0.85951 0.95380 0.93065 0.15787 0.24695 0.21911 0.51687 0.21988 0.50752 0.22962 0.51180 0.25708 0.51630 0.25918 0.50869 0.23081 0.51135 0.23533 0.51244 0.21601 0.49518 0.18499 0.49119 0.17456 -1.6198 -1.7255 -3.7863 4.4651 -45.4331 -49.0073 -51.7952 -7.1676 -3.1868 1.5200 3.3121 -0.2621 -3.0500 -7.1676 -3.1868 1.5200 31.9248 11.7578 -11.9702 20.5295 -14.4277 -9.4704 12.4615 0.7999 -8.3110 0.1880 -792.3613 -324.5944 -162.0303 -41.0681 -6.0640 -28.4682 20.9503 19.8799 15.2715 -179.9345 -180.9667 -74.5523 0.8539 -6.1724 -7.5880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.044023 0.000000 3.006491 2.324094 0.000000 1.921954 2.453315 2.489629 0.000000 2.869973 2.859064 3.765468 1.535759 0.000000 2.879157 1.266867 1.379018 1.550112 2.554732 0.000000 1.883410 5.313952 4.462712 2.896650 3.610533 4.219484 0.000000 2.450504 2.944004 2.930920 1.108123 2.183059 2.144871 2.736307 0.000000 3.054024 3.093114 3.957539 2.184171 1.102829 2.863301 4.138596 3.100818 0.000000 3.851291 2.564712 4.096520 2.171549 1.103793 2.736911 4.517144 2.552042 1.785067 0.000000 3.072121 3.914314 4.631413 2.187564 1.104067 3.514927 3.256060 2.502963 1.790826 1.799051 0.000000 2.436106 6.251627 5.154276 3.869791 4.559063 5.099511 1.101113 3.802037 4.933934 5.529195 4.168185 0.000000 2.493758 5.329429 4.408807 3.076340 4.021866 4.250066 1.101643 2.541415 4.735976 4.752300 3.752965 1.800788 0.000000 2.487898 5.488921 5.084007 3.054168 3.293746 4.556079 1.101103 2.892112 3.868094 4.163739 2.633923 1.796848 1.810160 0.000000 2.479458 3.234493 1.022701 2.635474 4.044162 2.091843 3.887985 3.009331 4.239894 4.588768 4.743107 4.427682 3.852149 4.670155 0.000000 3.994523 2.558287 1.019446 3.425710 4.585608 2.069607 5.467738 3.830608 4.702588 4.769475 5.525071 6.129382 5.365207 6.101650 1.777140 0.000000 3.4709151 1.3967851 1.0967782 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 2015 LenP2D= 7044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.16D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -685.191072665045 -685.130442640860 0.060630024185 -685.329226939056 -0.198784298196 -685.298850146209 0.030376792847 -685.390014728565 -0.091164582356 -685.415774353982 -0.025759625417 -685.416048468161 -0.000274114179 -685.416117046594 -0.000068578433 -685.416119542360 -0.000002495766 -685.416263782545 -0.000144240184 -685.416263848696 -0.000000066151 -685.416263842642 0.000000006054 -685.416263890734 -0.000000048092 -685.416263903936 -0.000000013201 -685.416263904072 -0.000000000136 -685.416263904093 -0.000000000021 -685.416263904092 0.000000000001 -685.416263904 17 6.834620976115e+02 -2.383965468582e+03 6.318344506860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808981. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37283759e-01 -6.78860851e-01 -1.48965429e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003834553 -0.030266460 0.026520644 0.024622463 0.028087715 0.029838150 0.005120561 -0.008312776 -0.007184373 0.003209550 0.019329690 -0.009712187 0.006013258 0.011303642 -0.005313520 -0.013395021 -0.023518734 -0.021331409 -0.021710223 0.004358111 -0.004215527 -0.002471929 -0.003610134 -0.006494263 0.001066856 -0.001843689 0.004651580 0.004774058 0.003806540 -0.003054385 -0.006125316 -0.001018297 -0.001775578 -0.002446987 -0.004735918 0.002512334 -0.000417946 0.000136555 -0.006909321 -0.002332006 0.005642917 -0.000955485 -0.004215965 -0.001037056 -0.001228519 0.004474094 0.001677894 0.004651859 0.030266460 0.011897267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.430298915583 -685.430315231277 -0.000016315694 -685.430315221014 0.000000010263 -685.430315411992 -0.000000190978 -685.430315425666 -0.000000013674 -685.430315426229 -0.000000000563 -685.430315426469 -0.000000000240 -685.430315426472 -0.000000000003 -685.430315426478 -0.000000000006 -685.430315426 9 6.829321203504e+02 -2.363661061762e+03 6.219768793914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -88.087853 -18.734340 -14.020769 -10.008519 -9.948606 -9.928851 -9.890010 -7.688591 -5.711995 -5.707369 -5.697411 -0.946547 -0.828880 -0.743368 -0.683029 -0.604398 -0.571558 -0.516535 -0.491136 -0.435514 -0.411153 -0.391456 -0.379287 -0.358409 -0.354348 -0.337896 -0.324141 -0.318790 -0.277194 -0.230015 -0.211268 -0.196610 -0.033382 -0.006831 0.018006 0.068032 0.088188 0.102966 0.116190 0.135695 0.148125 0.156367 0.169064 0.181013 0.183127 0.198473 0.221756 0.243832 0.256990 0.258924 0.274403 0.292285 0.311325 0.324684 0.358154 0.380062 0.402471 0.439349 0.456876 0.485452 0.498795 0.504357 0.540334 0.571574 0.641020 0.646768 0.740640 0.769362 0.799700 0.817304 0.864375 0.868505 0.914583 0.933244 0.963005 1.034893 1.045514 1.064870 1.074901 1.109442 1.138640 1.147060 1.285493 1.318361 1.673004 5.133690 5.175820 5.219518 7.397722 22.398890 22.529328 22.561892 22.633530 31.447052 41.551032 191.636396 121.096320 29.117741 22.045768 15.958962 15.958282 15.956982 15.956962 18.393079 17.453411 17.460611 17.473418 2.487833 2.133407 1.670391 1.563462 1.517686 1.938576 1.643315 1.326479 1.286718 1.222490 0.995558 1.251339 1.780748 1.444211 1.376893 1.515784 1.499948 1.700738 2.013814 2.095164 2.129969 2.151191 1.817794 2.264171 1.385341 1.187029 1.091189 1.305496 1.184060 1.160436 1.241792 1.335666 1.135482 1.086446 1.561483 1.337350 1.373436 1.290628 1.428515 1.415107 1.406590 1.543546 1.749915 1.906444 1.959667 1.517432 2.307148 2.058812 2.392023 3.417290 2.406768 2.369768 2.489746 2.642891 2.426159 2.544390 2.722885 2.752351 2.889931 2.918898 2.746717 3.092487 2.927444 3.259052 2.587244 2.622263 2.645353 2.593299 2.593993 2.631868 2.772780 2.945691 3.286812 5.127596 13.881899 13.846291 13.876176 29.720188 57.409707 57.392053 57.399178 57.379302 80.074549 105.845614 495.178515 6.829321203504D+02 PT532.800S 2017-07-13T04:11:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C H H H H H H H H H 0.258392 -0.212151 -0.603805 -0.559246 -0.661666 0.248956 -0.891682 0.263245 0.262864 0.231124 0.224518 0.260499 0.253323 0.271550 0.319823 0.334257 0.00000 -9.92885 -9.89001 -7.68859 -5.71200 -5.70737 -5.69741 -0.94655 -0.82888 -0.74337 -0.68303 -0.60440 -0.57156 -0.51653 -0.49114 -0.43551 -0.41115 -0.39146 -0.37929 -0.35841 -0.35435 -0.33790 -0.32414 -0.31879 -0.27719 -0.23001 -0.21127 -0.19661 -0.03338 -0.00683 0.01801 0.06803 0.08819 0.10297 0.11619 0.13569 0.14813 0.15637 0.16906 0.18101 0.18313 0.19847 0.22176 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0.08093 0.07120 -0.02041 -0.08870 -0.30009 0.61370 -0.31407 0.05296 0.00868 -0.10594 -0.10546 -0.04617 -0.00190 -0.05873 0.02912 -0.02599 -0.02187 -0.02029 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|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 0.74105 1.22734 0.97785 1.00859 1.06942 0.88067 1.79041 1.80434 1.80011 0.21231 0.21060 0.21147 0.59467 0.76732 0.71090 0.39700 0.78635 0.68219 1.13253 0.85919 0.97424 0.85588 1.16149 1.18010 1.03358 0.32155 0.36140 0.38205 1.15914 0.83128 0.82820 0.72089 1.00271 0.97445 1.16133 0.22076 0.18041 0.52486 1.17443 0.81407 0.71832 0.73784 0.83951 0.85823 0.88360 0.10908 0.13524 0.19357 1.17425 0.81436 0.72688 0.66968 0.92984 0.84487 0.93332 0.20207 0.09841 0.23175 1.17461 0.81415 0.79314 0.22874 0.89428 0.83789 0.72673 0.09184 0.02857 0.16165 1.17428 0.81440 0.72313 0.81381 0.83181 0.95234 0.90649 0.17064 0.24244 0.20788 0.50770 0.21446 0.50774 0.25512 0.50466 0.24247 0.51065 0.28254 0.50561 0.23525 0.50758 0.23486 0.50767 0.22991 0.48100 0.18967 0.48825 0.17805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C H H H H H H H H H 0.127388 -0.261996 -0.604028 -0.463905 -0.625432 0.248415 -0.837219 0.277832 0.237143 0.252862 0.206807 0.259140 0.257552 0.262414 0.329331 0.333696 0.00000 -1.14594386e+00 -9.15963549e-01 -2.98382160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9127 -2.3281 -0.7584 3.8052 -49.9401 -47.7905 -52.3326 -6.9221 4.6909 1.5715 0.0810 2.2306 -2.3116 -6.9221 4.6909 1.5715 11.0333 -0.6188 15.5597 14.6067 -22.2983 9.0675 11.1298 3.0947 7.0506 3.5033 -848.9765 -396.5115 -141.9031 -86.6526 54.0028 -69.4060 17.1577 51.2966 21.0126 -197.8107 -182.1428 -94.4090 12.7082 15.4608 -14.4998 0 -685.4303154 5.44E-9 2.822E-5 0.0602149,1.6583832,-1.7185981,-5.1464129,3.487585,1.1683459 C01 [X(C4H9N1O1S1)] -1.1459439 -0.9159635 -0.2983822 @ 0.000015813 -0.000033227 0.000084840 -0.000003543 -0.000012487 0.000019106 -0.000028026 -0.000017444 0.000017895 0.000097888 0.000049754 -0.000017886 -0.000003725 -0.000002108 0.000012577 -0.000020515 0.000022567 -0.000057116 -0.000033355 0.000029032 -0.000069931 -0.000023340 -0.000013020 -0.000017070 0.000006032 0.000002651 0.000008824 0.000012298 -0.000010241 -0.000007529 -0.000002631 0.000003556 -0.000018068 -0.000001954 -0.000004320 0.000030008 0.000001649 0.000000805 -0.000008050 0.000000066 0.000009627 0.000006111 0.000002355 -0.000003476 -0.000002990 -0.000019014 -0.000021669 0.000019277 110.1139 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000134213 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.1139 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26635.inp" -scrdir="/scratch/" chk=000134213-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 000134213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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| 0.000087 0.000033 0.045481 0.014719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.3217169896 96 216 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.044023 0.000000 3.006490 2.324094 0.000000 1.921954 2.453315 2.489629 0.000000 2.869973 2.859065 3.765469 1.535759 0.000000 2.879157 1.266867 1.379019 1.550112 2.554732 0.000000 1.883411 5.313953 4.462712 2.896651 3.610534 4.219484 0.000000 2.450505 2.944004 2.930921 1.108123 2.183060 2.144871 2.736307 0.000000 3.054023 3.093114 3.957540 2.184171 1.102828 2.863301 4.138597 3.100818 0.000000 3.851291 2.564712 4.096520 2.171548 1.103792 2.736911 4.517144 2.552042 1.785066 0.000000 3.072120 3.914315 4.631413 2.187564 1.104067 3.514927 3.256060 2.502963 1.790826 1.799051 0.000000 2.436106 6.251628 5.154276 3.869791 4.559064 5.099511 1.101113 3.802037 4.933934 5.529195 4.168185 0.000000 2.493759 5.329429 4.408806 3.076340 4.021867 4.250066 1.101643 2.541415 4.735976 4.752300 3.752965 1.800789 0.000000 2.487899 5.488921 5.084007 3.054168 3.293746 4.556079 1.101103 2.892113 3.868093 4.163739 2.633922 1.796848 1.810161 0.000000 2.479458 3.234494 1.022701 2.635475 4.044162 2.091844 3.887985 3.009332 4.239894 4.588768 4.743107 4.427681 3.852149 4.670156 0.000000 3.994523 2.558287 1.019445 3.425710 4.585608 2.069607 5.467738 3.830608 4.702588 4.769475 5.525071 6.129381 5.365206 6.101650 1.777139 0.000000 C4H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.1139 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,6.1/rA:16SO1NCCC3CHHHHHHHHH/rB:;;s1;s4;s2s3s4;s1;s4;s5;s5;s5;s7;s7;s7;s3;s3;/rC:;;;;;;;;;;;;;;;; 3.4709141 1.3967850 1.0967781 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= 2080 NPrTT= 10043 LenC2= 2015 LenP2D= 7044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.16D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -685.203329986899 -685.053494346264 0.149835640635 -685.323122175842 -0.269627829578 -685.361980804329 -0.038858628487 -685.412210385063 -0.050229580734 -685.428494582550 -0.016284197487 -685.430198474440 -0.001703891890 -685.430264719371 -0.000066244931 -685.430270637081 -0.000005917711 -685.430271586551 -0.000000949470 -685.430285856740 -0.000014270188 -685.430285934667 -0.000000077927 -685.430285881882 0.000000052785 -685.430285945721 -0.000000063839 -685.430285949352 -0.000000003631 -685.430285949372 -0.000000000020 -685.430285949382 -0.000000000010 -685.430285949384 -0.000000000003 -685.430285949 18 6.829322424032e+02 -2.363661358151e+03 6.219771128086e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11799942. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 1.16D+02 4.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 3.76D+01 1.53D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 9.87D-02 3.74D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 4.40D-05 9.50D-04. 26 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 3.50D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 1.36D-13 6.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 221 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.447 -4.581 71.023 2.325 3.121 50.047 152.899 -24.314 123.629 1.152 12.740 83.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.600S 2017-07-13T04:13:08.000+02:00 -88.08784 -18.73434 -14.02076 -10.00851 -9.94860 -9.92885 -9.89000 -7.68858 -5.71199 -5.70736 -5.69740 -0.94655 -0.82888 -0.74336 -0.68303 -0.60439 -0.57155 -0.51653 -0.49113 -0.43551 -0.41115 -0.39146 -0.37929 -0.35841 -0.35434 -0.33789 -0.32414 -0.31879 -0.27719 -0.23001 -0.21126 -0.19660 -0.03338 -0.00684 0.01801 0.06804 0.08819 0.10297 0.11619 0.13569 0.14812 0.15636 0.16906 0.18102 0.18313 0.19848 0.22175 0.24384 0.25699 0.25892 0.27440 0.29230 0.31132 0.32469 0.35816 0.38006 0.40248 0.43935 0.45687 0.48544 0.49880 0.50436 0.54032 0.57158 0.64104 0.64677 0.74065 0.76938 0.79970 0.81730 0.86437 0.86850 0.91459 0.93325 0.96301 1.03489 1.04552 1.06486 1.07490 1.10944 1.13865 1.14706 1.28550 1.31838 1.67297 5.13370 5.17585 5.21954 7.39773 22.39889 22.52933 22.56190 22.63353 31.44706 41.55103 191.63641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C H H H H H H H H H 0.127404 -0.261995 -0.604057 -0.463943 -0.625414 0.248446 -0.837228 0.277831 0.237131 0.252858 0.206807 0.259154 0.257565 0.262422 0.329325 0.333695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O N C C C C 0.127404 -0.261995 0.058963 -0.186112 0.071382 0.248446 -0.058088 0.00000 1.25476953e+00 -6.35136834e-01 5.13249422e-01 9.04472471e+01 -4.58074012e+00 7.10228191e+01 2.32549022e+00 3.12078373e+00 5.00471116e+01 -18.9829 -11.2718 -0.0035 -0.0034 -0.0022 9.0414 27.8299 67.1930 136.6701 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 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 27.3535 67.1886 136.6555 180.9356 208.1562 243.1099 298.9468 327.8705 409.0428 482.2433 595.0186 630.9631 647.1009 662.3802 719.1392 793.1393 965.6444 969.9118 1003.1852 1064.2237 1073.3784 1098.4954 1210.8073 1266.4348 1338.3854 1344.1498 1390.2483 1449.1067 1457.6841 1461.5495 1471.0091 1569.9391 1635.4425 2998.2328 3002.5961 3005.8354 3097.9608 3106.2058 3121.7464 3131.7332 3471.8380 3646.2280 3.9533 4.5603 1.0869 2.7039 1.0662 4.6551 3.2379 4.0922 4.3491 2.9089 1.8423 1.5365 1.4536 5.6142 3.2647 2.8355 1.1829 1.2322 1.5445 1.8449 1.6537 2.6408 1.2253 1.3522 3.8474 1.1348 1.1991 1.0533 1.0505 1.0469 1.0527 1.3800 4.4662 1.0377 1.0711 1.0376 1.1003 1.1004 1.1058 1.1027 1.0473 1.1019 0.0017 0.0121 0.0120 0.0522 0.0272 0.1621 0.1705 0.2592 0.4287 0.3986 0.3843 0.3604 0.3586 1.4513 0.9948 1.0510 0.6499 0.6830 0.9158 1.2311 1.1226 1.8775 1.0584 1.2778 4.0605 1.2080 1.3655 1.3032 1.3151 1.3176 1.3420 2.0039 7.0382 5.4962 5.6895 5.5235 6.2218 6.2552 6.3492 6.3719 7.4379 8.6317 2.1357 6.1373 0.3440 2.5336 0.0145 11.1443 1.8701 5.1536 4.5514 10.6815 74.8611 187.4774 3.4685 1.9614 16.9801 4.8919 9.5548 13.5440 4.3814 15.6511 10.8704 4.2366 11.7652 7.1070 101.8345 0.1229 25.8602 15.9888 7.4425 17.9342 15.4627 150.0300 285.6053 21.5421 16.8558 21.6268 17.2334 18.5936 19.4742 9.3286 36.1280 64.9021 16 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.04 0.06 -0.04 0.00 -0.03 0.25 0.05 0.02 -0.10 0.00 0.06 -0.09 -0.07 0.01 -0.23 0.02 0.00 0.04 -0.07 -0.17 0.20 0.03 0.18 -0.10 -0.10 -0.10 -0.22 -0.08 0.01 -0.25 -0.08 0.06 -0.31 -0.05 -0.13 0.21 -0.20 -0.33 0.12 -0.04 -0.17 0.39 0.06 0.05 -0.24 0.06 -0.01 -0.02 0.01 -0.11 0.12 0.00 0.04 0.21 -0.09 0.02 -0.29 0.00 -0.04 0.01 0.05 -0.07 -0.07 -0.02 0.01 0.00 0.05 0.24 -0.08 -0.05 0.02 0.02 0.11 -0.12 -0.08 0.04 -0.03 -0.14 0.05 -0.07 -0.05 0.06 0.21 -0.01 0.13 0.46 0.01 -0.03 0.25 -0.33 -0.11 -0.02 -0.32 -0.11 0.07 -0.33 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.03 0.00 -0.01 -0.01 0.02 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.01 0.02 0.01 0.01 0.02 0.00 -0.06 0.00 -0.02 -0.05 0.04 0.04 -0.12 -0.53 0.29 -0.21 0.42 0.09 0.44 -0.11 -0.40 0.04 0.02 -0.01 0.04 -0.01 -0.02 -0.05 0.02 0.11 -0.04 -0.04 -0.05 0.06 0.02 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