Gaussian 09 GINC-KIMIK2021 CBGUSER 000168019 EM64L-G09RevD.01 9-Sep-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 187.1560609999999 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/CRV:6.1,8.4/rA:23SSP4OO1CCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12485.inp" -scrdir="/scratch/" chk=000168019.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 000168019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 1 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 3 7 4 5 10 8 11 12 9 13 14 15 16 17 18 19 20 21 22 23 2.1078 1.8036 2.1072 1.8038 1.6274 1.509 1.4166 1.5168 1.0941 1.0942 1.517 1.0941 1.0941 1.0954 1.0953 1.0952 1.0953 1.0953 1.0952 1.0922 1.0922 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 1 1 1 8 8 11 2 2 2 9 9 13 6 6 6 15 15 16 7 7 7 18 18 19 4 4 4 21 21 22 1 2 3 3 3 3 3 3 4 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 6 7 2 4 5 4 5 5 10 8 11 12 11 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.2224 105.2661 109.5205 109.7083 108.6521 109.8886 108.7919 110.2544 120.3556 110.5637 109.03 108.9893 110.0778 110.0947 108.0323 110.5659 108.9821 109.0273 110.103 110.0745 108.035 111.5709 111.575 109.8656 108.5629 107.5455 107.5547 111.5651 111.567 109.8668 108.5677 107.5568 107.552 110.461 110.4498 108.4761 110.0552 108.6699 108.6735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 4 5 8 11 12 1 4 5 9 13 14 10 10 10 21 22 23 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 178.7072 -60.603 59.9963 -179.9975 -58.8495 58.8598 -178.6194 60.8003 -59.9952 -179.9983 -58.8486 58.8582 -60.3797 60.0871 179.997 60.9323 -61.0571 179.9386 -60.8121 60.8184 -179.9898 178.6633 -59.7062 59.4856 59.6727 -178.6968 -59.505 -60.8209 60.806 179.9901 178.6964 -59.6767 59.5075 59.6995 -178.6736 -59.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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 23 23 23 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= 4851 NPrTT= 22401 LenC2= 4365 LenP2D= 13101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00285 0.00356 0.00531 0.00534 0.00660 0.01371 0.02426 0.04839 0.05005 0.05111 0.05529 0.05571 0.05695 0.05737 0.05804 0.08071 0.09473 0.10144 0.10652 0.10968 0.11627 0.12063 0.12760 0.13184 0.13840 0.14051 0.15793 0.15939 0.15947 0.16021 0.16050 0.16132 0.16372 0.16626 0.16718 0.20175 0.20924 0.21604 0.23577 0.24321 0.25057 0.25767 0.26290 0.30633 0.30728 0.33624 0.34013 0.34206 0.34217 0.34234 0.34265 0.34301 0.34340 0.34412 0.34536 0.34669 0.34863 0.35292 0.39090 0.43373 0.44759 0.68368 RFO step: Lambda=-3.26002509D-08. 1 2 3 0.00206975 0.00000156 0.00000000 0.00000110 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.35186 3.62780 4.36762 3.62022 3.29395 3.01120 2.79043 2.89981 2.08382 2.08068 2.89355 2.08558 2.08333 2.08705 2.08528 2.09061 2.08521 2.08537 2.09240 2.09063 2.09039 2.07873 1.69446 1.66432 1.80593 1.84620 2.00843 1.84228 2.01862 1.92643 2.07072 1.89248 1.86352 1.87830 1.95323 1.95849 1.91368 1.96526 1.79775 1.86604 1.96569 1.95455 1.90568 1.95111 1.94193 1.90793 1.89128 1.88130 1.88827 1.93769 1.94638 1.91204 1.89392 1.88212 1.88992 1.93506 1.93254 1.82675 1.92500 1.92396 1.91845 2.94747 -1.40281 0.72857 -2.73805 -0.63058 1.42287 -2.01029 2.33711 0.20219 1.44786 -2.71321 -0.70590 -1.02666 0.88040 3.07343 1.03003 -1.11257 3.10422 -1.04815 1.06907 -3.12966 -3.09908 -0.98187 1.10258 1.02411 3.14133 -1.05740 -1.13529 0.97907 3.07105 3.12423 -1.04460 1.04739 0.96834 3.08270 -1.10850 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00006 -0.00006 -0.00004 0.00001 0.00000 0.00004 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00008 -0.00002 0.00007 -0.00009 -0.00007 0.00004 0.00006 -0.00002 0.00004 0.00008 -0.00006 -0.00005 -0.00001 0.00000 0.00006 -0.00009 0.00009 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00070 -0.00077 -0.00069 0.00034 0.00035 0.00037 0.00013 0.00008 0.00003 -0.00195 -0.00199 -0.00200 0.00038 0.00036 0.00040 0.00026 0.00027 0.00028 0.00019 0.00017 0.00019 0.00009 0.00007 0.00009 0.00014 0.00011 0.00013 -0.00037 -0.00037 -0.00032 -0.00028 -0.00028 -0.00024 -0.00024 -0.00024 -0.00020 0.00003 -0.00007 0.00000 -0.00007 -0.00009 0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00016 -0.00004 0.00006 0.00020 -0.00007 0.00009 -0.00021 -0.00003 0.00004 -0.00018 -0.00009 0.00008 0.00008 0.00007 0.00003 -0.00008 0.00016 0.00009 0.00000 -0.00010 -0.00004 0.00005 -0.00008 -0.00004 0.00004 -0.00003 0.00006 -0.00008 0.00009 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00013 0.00007 0.00014 0.00058 0.00053 0.00056 0.00014 -0.00014 -0.00004 -0.00010 -0.00004 0.00002 0.00024 0.00042 0.00020 -0.00025 -0.00027 -0.00027 -0.00052 -0.00049 -0.00049 -0.00034 -0.00031 -0.00031 -0.00050 -0.00046 -0.00047 0.00050 0.00049 0.00054 0.00035 0.00034 0.00038 0.00048 0.00047 0.00052 0.00008 -0.00010 -0.00006 -0.00013 -0.00013 0.00002 0.00006 0.00006 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00014 -0.00012 0.00003 0.00028 -0.00016 0.00002 -0.00017 0.00004 0.00003 -0.00015 -0.00001 0.00002 0.00003 0.00006 0.00003 -0.00003 0.00007 0.00017 -0.00001 -0.00014 -0.00005 0.00002 -0.00009 0.00000 0.00005 -0.00003 0.00006 -0.00013 0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00084 -0.00070 -0.00054 0.00093 0.00088 0.00093 0.00027 -0.00006 -0.00002 -0.00205 -0.00203 -0.00198 0.00062 0.00077 0.00060 0.00000 0.00000 0.00001 -0.00033 -0.00032 -0.00030 -0.00025 -0.00024 -0.00022 -0.00036 -0.00035 -0.00033 0.00013 0.00012 0.00021 0.00007 0.00005 0.00014 0.00024 0.00023 0.00032 4.35194 3.62770 4.36756 3.62009 3.29381 3.01122 2.79049 2.89988 2.08383 2.08068 2.89358 2.08558 2.08334 2.08706 2.08525 2.09060 2.08519 2.08538 2.09239 2.09062 2.09040 2.07873 1.69432 1.66420 1.80596 1.84648 2.00828 1.84230 2.01845 1.92647 2.07075 1.89234 1.86352 1.87832 1.95326 1.95855 1.91371 1.96523 1.79782 1.86621 1.96568 1.95442 1.90563 1.95113 1.94184 1.90793 1.89133 1.88127 1.88833 1.93756 1.94644 1.91209 1.89395 1.88211 1.88994 1.93504 1.93254 1.82673 1.92501 1.92399 1.91845 2.94664 -1.40351 0.72803 -2.73712 -0.62970 1.42380 -2.01002 2.33705 0.20217 1.44581 -2.71524 -0.70788 -1.02604 0.88117 3.07404 1.03003 -1.11258 3.10423 -1.04848 1.06875 -3.12997 -3.09933 -0.98211 1.10236 1.02375 3.14098 -1.05774 -1.13516 0.97919 3.07126 3.12429 -1.04455 1.04753 0.96858 3.08293 -1.10818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.008280 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.329126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 3 7 4 5 10 8 11 12 9 13 14 15 16 17 18 19 20 21 22 23 2.3029 1.9197 2.3112 1.9157 1.7431 1.5935 1.4766 1.5345 1.1027 1.1011 1.5312 1.1036 1.1025 1.1044 1.1035 1.1063 1.1034 1.1035 1.1072 1.1063 1.1062 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 1 1 1 8 8 11 2 2 2 9 9 13 6 6 6 15 15 16 7 7 7 18 18 19 4 4 4 21 21 22 1 2 3 3 3 3 3 3 4 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 6 7 2 4 5 4 5 5 10 8 11 12 11 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 97.0853 95.3587 103.472 105.7796 115.0747 105.5548 115.6585 110.3761 118.6437 108.4313 106.772 107.6185 111.9121 112.213 109.6457 112.6008 103.0033 106.9161 112.6258 111.9877 109.1871 111.7902 111.2645 109.3165 108.3623 107.7905 108.1898 111.0215 111.5192 109.5521 108.5138 107.8378 108.2845 110.8708 110.7262 104.6652 110.2942 110.2347 109.9191 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 4 5 8 11 12 1 4 5 9 13 14 10 10 10 21 22 23 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 168.8778 -80.3752 41.7441 -156.8785 -36.1295 81.5246 -115.181 133.9063 11.5847 82.9561 -155.4557 -40.4448 -58.8232 50.4429 176.0947 59.0163 -63.7458 177.8585 -60.0545 61.253 -179.3165 -177.5645 -56.257 63.1735 58.6773 179.9848 -60.5848 -65.0475 56.0963 175.9581 179.0052 -59.851 60.0108 55.4819 176.6257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.1560609999999 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,1,2/E:(1,2)(4,5)(9,10)/CRV:6.1,8.4/rA:23SSP4OO1CCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442601 0.000000 2.107794 2.107232 0.000000 3.066735 3.069557 1.627417 0.000000 2.958798 2.960790 1.509030 2.574105 0.000000 1.803623 4.967807 3.113236 3.543516 3.460124 0.000000 4.968709 1.803813 3.113811 3.550366 3.463679 6.225000 0.000000 2.734151 6.160805 4.503465 4.958923 4.880275 1.516799 7.577656 0.000000 6.161308 2.734472 4.503914 4.965651 4.884149 7.577483 1.516956 8.854400 0.000000 3.515950 3.517067 2.643018 1.416638 3.895164 4.114176 4.118665 5.302078 5.306477 0.000000 2.395207 5.160624 3.224082 3.798575 3.062990 1.094109 6.243739 2.153412 7.641151 4.672573 0.000000 2.394735 5.175389 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0.00042 0.00388 -0.08239 0.00159 -0.15784 0.00024 0.05058 -0.00288 -0.09395 0.00069 0.13152 -0.00237 0.21757 0.00473 -0.02114 0.17634 0.03588 -0.00116 0.50688 -0.00106 -0.28536 0.00308 0.08672 0.00061 -0.19474 0.16918 0.00643 -0.00107 -0.51157 -0.09811 1.19645 -0.00162 -0.00145 -0.13482 -0.11238 0.03787 -0.00016 0.02132 0.00294 0.01386 0.00011 -0.00003 -0.00966 0.00006 0.03590 0.00022 0.01038 0.02436 0.01071 0.00013 -0.00184 -0.00052 0.00533 0.00432 0.00655 0.00004 0.00226 0.00009 0.00009 0.00018 -0.00049 0.00040 0.00308 0.00003 0.00003 -0.00009 -0.00010 0.00134 0.00132 0.00269 0.00030 -0.00031 -0.00021 -0.00021 0.00113 0.00112 -0.00071 -0.00002 0.00186 -0.00875 -0.00334 -0.01110 -0.00026 -0.01531 0.00042 0.01153 0.00024 -0.00008 -0.02628 -0.03762 -0.00003 0.05753 -0.00602 0.07775 -0.00010 -0.00110 -0.00297 -0.01568 0.00005 -0.08283 0.00248 0.01767 0.14248 -0.00084 0.06889 0.00004 -0.05558 0.00052 0.07596 0.00151 -0.03052 0.04063 -0.00032 -0.23991 0.05320 0.37643 -0.38070 -0.15867 -0.00318 -0.00305 0.46797 -0.40332 -0.03190 1.94083 -0.00891 -0.18109 -0.01248 0.69806 -0.01590 -0.52479 0.10664 -0.58981 -0.54764 -0.00628 0.10954 0.00023 -0.00206 -0.10136 -0.00362 -0.07694 0.00430 -0.36989 0.34404 0.00712 -0.68081 -0.61011 0.00685 0.16687 -0.33822 0.03458 0.00105 0.04086 -0.98262 0.12623 -0.62976 -0.00070 0.11989 -0.00298 0.03167 0.00054 -0.49628 0.00733 -0.72879 -0.00567 -0.80410 -0.67714 -0.62874 0.01257 -1.24220 0.00097 0.32889 -0.00427 -0.27505 -0.00252 0.50328 -0.13391 -0.00586 0.00001 0.94792 0.15799 -1.82867 -0.01645 -0.01255 -0.47930 -0.06601 -0.13451 0.00106 -0.11943 -0.00221 -0.14559 -0.00234 0.00004 0.02128 -0.00021 -0.17105 -0.00104 -0.12419 -0.13169 -0.06629 -0.00090 0.00943 0.00273 0.05257 -0.01320 -0.03367 -0.00024 -0.02698 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 21 H 1S 2S 22 H 1S 2S 23 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74105 1.22734 0.97748 1.00861 1.07217 0.87277 1.78920 1.80850 1.79978 0.21176 0.20937 0.21046 0.58966 0.82781 0.71892 0.32806 0.90458 0.66917 0.74105 1.22734 0.97748 1.00861 1.07225 0.87270 1.78920 1.80851 1.79976 0.21176 0.20936 0.21046 0.58977 0.82799 0.71871 0.32794 0.90459 0.66914 0.74229 1.22723 0.95429 1.02592 1.01573 0.51382 1.83145 1.83069 1.83335 0.16295 0.16516 0.16368 0.61000 0.57090 0.60819 0.48778 0.31918 0.26178 1.13227 0.85952 0.92807 0.92837 1.31243 1.00803 1.14957 0.50953 0.20528 0.40756 1.13259 0.85914 0.95559 0.99905 1.19075 1.11128 1.06889 0.48417 0.42496 0.35700 1.17424 0.81426 0.72400 0.74868 0.81699 0.96521 0.90612 0.04157 0.25614 0.15511 1.17424 0.81426 0.72401 0.74875 0.81688 0.96531 0.90600 0.04177 0.25630 0.15501 1.17420 0.81437 0.72609 0.67266 0.86210 0.94151 0.92380 0.12152 0.21285 0.19275 1.17420 0.81437 0.72609 0.67268 0.86205 0.94155 0.92381 0.12146 0.21281 0.19269 1.17427 0.81441 0.74823 0.65461 0.98479 0.84045 0.84723 0.18640 0.11959 0.13260 0.51054 0.18693 0.51380 0.21531 0.51384 0.21523 0.51053 0.18694 0.51209 0.25711 0.51133 0.24857 0.51090 0.25499 0.51131 0.24856 0.51212 0.25701 0.51092 0.25490 0.51627 0.25080 0.51630 0.25091 0.51473 0.23527 -0.0175 3.6645 1.7563 4.0636 -61.3541 -83.1561 -94.2207 0.0087 0.0101 0.5259 18.2229 -3.5792 -14.6437 0.0087 0.0101 0.5259 -0.1478 46.4324 -29.4469 0.0171 1.0525 -22.0336 -0.0046 13.4614 -5.1891 0.0135 -2671.6895 -520.9815 -397.9436 0.0896 -0.0176 0.1664 15.5761 -0.0141 12.5514 -595.5513 -569.3621 -167.6408 10.0559 -0.0178 0.0401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.1560609999999 AuxInfo=1/0/N:8,6,1;9,7,2;10,5,4,3/CRV:2*3.1;2.1,4.2/rA:23S1S1P2OO1CCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622875 0.000000 2.302905 2.311246 0.000000 3.244209 3.246668 1.743081 0.000000 3.309504 3.327219 1.593459 2.740732 0.000000 1.919749 5.153581 3.174813 3.802220 3.456245 0.000000 4.631332 1.915736 3.136706 4.432550 3.232144 5.826824 0.000000 2.811220 6.290211 4.548851 5.300867 4.759580 1.534516 6.863926 0.000000 4.564991 2.875631 3.727514 5.328218 3.668088 5.698935 1.531198 6.438551 0.000000 3.617468 3.520103 2.772439 1.476632 4.099720 4.518673 5.139716 5.881165 6.066656 0.000000 2.474499 5.072292 2.966526 3.773004 2.733768 1.102711 5.420491 2.198558 5.294682 4.797711 0.000000 2.485420 5.554784 3.471848 3.563055 3.874220 1.101050 6.428680 2.201032 6.510410 4.155736 1.801298 0.000000 5.604051 2.416512 4.076452 5.161431 4.231413 6.891014 1.103643 7.935279 2.205184 5.714886 6.509541 7.453097 0.000000 4.799744 2.472754 2.954254 4.132781 2.601824 5.682188 1.102453 6.828031 2.196366 5.089169 5.112178 6.216451 1.798107 0.000000 3.002321 6.614360 5.050827 5.652512 5.541015 2.198337 7.415222 1.104417 7.011654 5.966030 3.121764 2.564554 8.444529 7.493308 0.000000 3.005522 6.226008 4.718328 5.779236 4.808790 2.191038 6.572785 1.103480 5.919704 6.424950 2.537751 3.117706 7.637667 6.612378 1.790321 0.000000 3.807472 7.203247 5.292316 5.910550 5.275661 2.168353 7.677797 1.106302 7.263755 6.584034 2.553003 2.539856 8.768713 7.523995 1.786131 1.789901 0.000000 3.818746 3.121674 3.270549 4.988654 3.088302 4.752774 2.185026 5.415284 1.103446 5.837119 4.318709 5.635269 3.118807 2.527298 6.049913 4.867141 6.206079 0.000000 4.732150 3.049120 4.279942 5.843429 4.532199 6.098942 2.191341 6.703609 1.103532 6.357505 5.868185 6.930063 2.571665 3.116232 7.134048 6.132898 7.618382 1.791281 0.000000 5.544693 3.854510 4.618142 6.198177 4.247569 6.492149 2.169183 7.171930 1.107249 7.039322 5.961085 7.337448 2.544743 2.557201 7.828179 6.574387 7.914573 1.786650 1.791781 0.000000 3.068642 3.847488 3.017425 2.137372 4.459731 4.052052 5.550531 5.252619 6.248339 1.106312 4.569948 3.672598 6.204583 5.627877 5.170262 5.839621 6.009626 5.909484 6.418035 7.283528 0.000000 4.083963 2.996234 3.052904 2.135473 4.437702 5.295704 4.732605 6.620366 5.783164 1.106189 5.530296 5.086398 5.127947 4.825608 6.693961 7.036771 7.411378 5.751255 5.978040 6.756812 1.815626 0.000000 4.542224 4.511551 3.665778 2.052545 4.791671 5.155806 6.052708 6.530846 7.063038 1.100019 5.420445 4.593617 6.577599 5.889189 6.597605 7.188386 7.115217 6.833809 7.407057 7.995084 1.809913 1.806329 0.000000 0.9801506 0.5498601 0.4349050 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= 144 144 145 145 145 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 22401 LenC2= 4412 LenP2D= 13137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1484.91421836211 -1484.16469551333 0.749522848776 -1485.13817955466 -0.973484041327 -1485.33452530287 -0.196345748207 -1485.38351680451 -0.048991501646 -1485.39491771465 -0.011400910134 -1485.39714817223 -0.002230457586 -1485.39736444649 -0.000216274259 -1485.39740826302 -0.000043816523 -1485.39742188585 -0.000013622836 -1485.39742300380 -0.000001117953 -1485.39778869637 -0.000365692570 -1485.39778881821 -0.000000121837 -1485.39778868629 0.000000131920 -1485.39778884885 -0.000000162557 -1485.39778885260 -0.000000003752 -1485.39778885271 -0.000000000113 -1485.39778885270 0.000000000010 -1485.39778885275 -0.000000000049 -1485.39778885 19 1.481894089612e+03 -5.313013208325e+03 1.447606272109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88774536e-03 1.44170728e+00 6.90986240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011319324 -0.015694064 0.073185786 -0.011485886 -0.015562512 0.073069606 0.000204898 -0.015257519 0.000166453 0.000046796 0.042249835 -0.029096594 -0.000070565 -0.043667564 -0.081777694 0.014228513 0.010461377 -0.031970477 -0.014269774 0.010307010 -0.031931098 0.002310903 -0.002234995 0.007658536 -0.002178589 -0.002261230 0.007615029 -0.000023967 0.023422470 0.012164218 -0.001647186 -0.002252232 -0.005307638 0.000337702 0.005662118 -0.003146654 -0.000358510 0.005726540 -0.003161723 0.001637606 -0.002248450 -0.005281700 0.000763192 0.002285696 0.005640289 0.000408073 -0.005328775 0.002334573 0.003645499 0.001635089 -0.005352773 -0.000412686 -0.005305279 0.002340719 -0.000772863 0.002317237 0.005674305 -0.003668318 0.001638941 -0.005376028 0.006754605 0.000491203 0.008629569 -0.006783868 0.000554943 0.008577817 0.000015101 0.003060162 -0.004654521 0.081777694 0.019803687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1485.45359972596 -1485.45364080639 -0.000041080436 -1485.45372576880 -0.000084962404 -1485.45371566536 0.000010103437 -1485.45372621500 -0.000010549634 -1485.45372652502 -0.000000310026 -1485.45372665618 -0.000000131157 -1485.45372666326 -0.000000007085 -1485.45372666340 -0.000000000140 -1485.45372666345 -0.000000000045 -1485.45372666343 0.000000000020 -1485.45372666 11 1.480430205216e+03 -5.257037182527e+03 1.420767865513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -88.101126 -88.100496 -76.486399 -18.802598 -18.761546 -9.956893 -9.939594 -9.939585 -9.903775 -9.893949 -7.701272 -7.700656 -6.458360 -5.724665 -5.723927 -5.720400 -5.719716 -5.710264 -5.709852 -4.674813 -4.674269 -4.673904 -0.955186 -0.892280 -0.735299 -0.730446 -0.664821 -0.640518 -0.639275 -0.565971 -0.545484 -0.513575 -0.441995 -0.427702 -0.418386 -0.412675 -0.410042 -0.390498 -0.384524 -0.363337 -0.354623 -0.344669 -0.341466 -0.325561 -0.315305 -0.307936 -0.299671 -0.292337 -0.253316 -0.252164 -0.243778 -0.223264 -0.216045 -0.118607 -0.043152 -0.030821 -0.015849 0.006396 0.036960 0.077404 0.099865 0.101981 0.104054 0.117849 0.126003 0.154718 0.157689 0.160066 0.162309 0.168118 0.172153 0.177493 0.181706 0.184305 0.191909 0.230835 0.236400 0.254694 0.259147 0.263593 0.271050 0.279155 0.282149 0.293718 0.296401 0.303712 0.310969 0.325880 0.395302 0.417328 0.443800 0.475732 0.509261 0.518964 0.544739 0.563430 0.576655 0.591717 0.636935 0.659118 0.661303 0.667095 0.704147 0.732246 0.744783 0.778983 0.813163 0.865794 0.886085 0.888564 0.903236 0.909792 0.933938 0.999281 1.012783 1.054361 1.063783 1.071250 1.077186 1.079124 1.086219 1.095455 1.111806 1.141961 1.227587 1.236610 1.418494 1.557785 4.626123 4.689575 4.748253 5.095856 5.122055 5.135208 5.144303 5.192965 5.242256 6.215902 7.321289 7.340184 22.482266 22.493592 22.500175 22.614058 22.617272 41.417953 41.471119 166.574317 191.546196 191.566966 121.096278 121.096269 106.132338 29.118361 29.119559 15.959152 15.958530 15.958412 15.957532 15.957497 18.393723 18.393680 15.605331 17.454107 17.454054 17.460565 17.460832 17.474611 17.474278 14.671794 14.669563 14.674643 2.578450 2.802597 1.702115 1.627383 1.855772 1.842626 1.858832 1.571830 1.602685 2.196344 1.669806 1.181510 0.990213 1.374443 1.137166 1.286481 1.325213 1.361901 1.450376 1.413900 1.784770 1.099695 1.199839 1.842934 1.636207 1.939997 2.219596 2.175537 2.168461 1.879081 1.898232 2.935878 2.503816 1.927241 2.470087 2.224765 2.053686 1.865874 1.152263 1.195331 1.181787 1.182563 1.237914 1.137745 1.001174 1.097177 1.036992 1.157094 1.233797 0.980315 0.962441 1.185772 1.221772 1.330862 1.401870 1.477722 1.365985 1.342016 1.558180 1.278310 1.237683 1.730294 1.395839 1.484239 1.895086 1.894799 2.593779 2.715416 2.438600 2.692020 2.666783 2.792785 2.573133 2.657520 2.615639 2.704902 2.628190 2.651293 2.498987 2.567209 2.815563 2.731986 2.655375 2.819566 2.782155 2.788365 3.054944 2.838201 3.044170 2.890381 3.003253 2.894202 2.925709 2.706330 2.571659 2.559342 2.612908 2.656396 2.616146 2.631050 2.734303 2.709981 2.629809 2.595299 4.857975 5.086302 11.484434 11.503465 11.525718 13.849011 13.846025 13.853222 13.843053 13.854506 13.863559 25.419135 29.673200 29.674713 57.392853 57.407534 57.405389 57.379588 57.379729 105.854327 105.849490 431.393891 495.092751 495.116297 1.480430205216D+03 PT3496.300S Sat Sep 9 00:31:15 2017 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 S S P O O C C C C C H H H H H H H H H H H H H 0.033306 0.033367 0.675616 -0.440644 -0.583416 -0.602329 -0.602533 -0.641856 -0.641716 -0.502585 0.302535 0.270890 0.270930 0.302534 0.230791 0.240099 0.234109 0.240129 0.230871 0.234183 0.232921 0.232794 0.250003 0.00000 -9.95689 -9.93959 -9.93958 -9.90377 -9.89395 -7.70127 -7.70066 -6.45836 -5.72467 -5.72393 -5.72040 -5.71972 -5.71026 -5.70985 -4.67481 -4.67427 -4.67390 -0.95519 -0.89228 -0.73530 -0.73045 -0.66482 -0.64052 -0.63927 -0.56597 -0.54548 -0.51357 -0.44200 -0.42770 -0.41839 -0.41267 -0.41004 -0.39050 -0.38452 -0.36334 -0.35462 -0.34467 -0.34147 -0.32556 -0.31531 -0.30794 -0.29967 -0.29234 -0.25332 -0.25216 -0.24378 -0.22326 -0.21605 -0.11861 -0.04315 -0.03082 -0.01585 0.00640 0.03696 0.07740 0.09987 0.10198 0.10405 0.11785 0.12600 0.15472 0.15769 0.16007 0.16231 0.16812 0.17215 0.17749 0.18171 0.18431 0.19191 0.23083 0.23640 0.25469 0.25915 0.26359 0.27105 0.27915 0.28215 0.29372 0.29640 0.30371 0.31097 0.32588 0.39530 0.41733 0.44380 0.47573 0.50926 0.51896 0.54474 0.56343 0.57665 0.59172 0.63694 0.65912 0.66130 0.66710 0.70415 0.73225 0.74478 0.77898 0.81316 0.86579 0.88609 0.88856 0.90324 0.90979 0.93394 0.99928 1.01278 1.05436 1.06378 1.07125 1.07719 1.07912 1.08622 1.09545 1.11181 1.14196 1.22759 1.23661 1.41849 1.55778 4.62612 4.68958 4.74825 5.09586 5.12205 5.13521 5.14430 5.19296 5.24226 6.21590 7.32129 7.34018 22.48227 22.49359 22.50017 22.61406 22.61727 41.41795 41.47112 166.57432 191.54620 191.56697 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 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74113 1.22721 0.97925 1.00799 1.08012 0.90779 1.79245 1.80656 1.79370 0.21244 0.21037 0.21256 0.61208 0.79276 0.62219 0.50214 0.89571 0.63438 0.74112 1.22723 0.97907 1.00793 1.08163 0.88997 1.78993 1.80233 1.80069 0.21305 0.21090 0.21138 0.57495 0.74063 0.71486 0.50082 0.77188 0.77206 0.74240 1.22707 0.95684 1.02527 1.01585 0.58885 1.82882 1.82779 1.83024 0.16559 0.16612 0.16507 0.54175 0.52805 0.55836 0.48811 0.28345 0.27523 1.13251 0.85932 0.94645 0.94851 1.28275 0.98465 1.10761 0.50752 0.27821 0.40807 1.13276 0.85904 0.96850 1.02180 1.16628 1.12781 1.00016 0.48952 0.46034 0.36734 1.17438 0.81426 0.72229 0.76650 0.83131 0.92013 0.86781 0.13438 0.19171 0.15830 1.17440 0.81425 0.72389 0.77290 0.87993 0.82564 0.90765 0.22478 0.09887 0.20823 1.17424 0.81441 0.72532 0.67845 0.90048 0.88958 0.91814 0.17325 0.15660 0.20152 1.17425 0.81442 0.72761 0.65874 0.93326 0.85039 0.92349 0.22681 0.09112 0.20144 1.17437 0.81441 0.74966 0.67507 0.97470 0.82649 0.82581 0.19452 0.12695 0.12736 0.50619 0.19947 0.51114 0.21785 0.50859 0.22221 0.50456 0.19055 0.50890 0.26293 0.50788 0.25453 0.50715 0.26341 0.50788 0.24315 0.50842 0.26366 0.50768 0.27188 0.50873 0.25403 0.50991 0.25025 0.51055 0.23871 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 S S P O O C C C C C H H H H H H H H H H H H H -0.030874 -0.030432 0.785141 -0.455595 -0.593558 -0.581072 -0.630538 -0.631987 -0.601527 -0.489347 0.294339 0.271009 0.269208 0.304887 0.228175 0.237594 0.229439 0.248972 0.227913 0.220437 0.237235 0.239840 0.250740 0.00000 3.37245365e-01 8.37507972e-02 7.08505457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8572 0.2129 1.8008 2.0058 -70.3208 -76.9693 -94.5948 2.0207 0.2669 3.3420 10.3075 3.6590 -13.9665 2.0207 0.2669 3.3420 44.1118 -89.3288 -26.0204 26.8616 -57.7750 -17.7591 19.8232 -45.9347 0.0836 2.1920 -2034.7400 -1087.9791 -466.8378 95.8747 -19.3541 124.8700 44.2093 -29.9820 12.1362 -582.8548 -444.5660 -294.5844 0.7515 -6.7250 30.1253 0 -1485.4537267 5.814E-9 1.392E-5 7.6633473,2.7203738,-10.3837211,1.5023744,0.1984354,2.4846713 C01 [X(C5H13O2P1S2)] 0.3372454 0.0837508 0.7085055 @ 0.000010924 -0.000016042 0.000012665 -0.000009751 -0.000022313 -0.000012085 0.000037996 0.000035409 0.000002986 -0.000044360 -0.000037839 -0.000012791 -0.000010088 -0.000007525 -0.000002468 -0.000012826 0.000017520 -0.000025875 0.000008513 0.000033327 0.000022541 0.000006413 -0.000009924 0.000018457 0.000006446 -0.000009501 -0.000000905 0.000008163 0.000015093 0.000020681 -0.000002209 0.000007442 -0.000000565 -0.000004925 0.000007643 0.000002807 0.000003016 -0.000012737 -0.000003385 -0.000006720 -0.000013535 -0.000011060 0.000007815 0.000009155 -0.000004994 0.000000624 0.000010859 -0.000004411 -0.000000415 0.000008317 -0.000001843 0.000003970 0.000005131 0.000001377 0.000005153 -0.000011198 0.000002897 0.000008885 -0.000006717 -0.000000598 -0.000005187 -0.000000387 -0.000001955 -0.000005753 -0.000001577 -0.000000487 -0.000005685 -0.000000599 -0.000000988 187.1560609999999 AuxInfo=1/0/N:8,6,1;9,7,2;10,5,4,3/CRV:2*3.1;2.1,4.2/rA:23S1S1P2OO1CCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000168019 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.1560609999999 0 1 AuxInfo=1/0/N:8,6,1;9,7,2;10,5,4,3/CRV:2*3.1;2.1,4.2/rA:23S1S1P2OO1CCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14004.inp" -scrdir="/scratch/" chk=000168019-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 000168019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 1 0 0 0 0 0 0 0 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 (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| 0.000362 0.000073 0.099762 0.035678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.236143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.3853589005 150 328 150 53 53 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 23 23 23 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 0 187.1560609999999 AuxInfo=1/0/N:8,6,1;9,7,2;10,5,4,3/CRV:2*3.1;2.1,4.2/rA:23S1S1P2OO1CCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622875 0.000000 2.302904 2.311246 0.000000 3.244209 3.246668 1.743081 0.000000 3.309504 3.327219 1.593459 2.740733 0.000000 1.919750 5.153581 3.174813 3.802220 3.456245 0.000000 4.631332 1.915737 3.136707 4.432551 3.232144 5.826824 0.000000 2.811221 6.290211 4.548851 5.300866 4.759580 1.534516 6.863926 0.000000 4.564991 2.875631 3.727514 5.328218 3.668088 5.698935 1.531198 6.438551 0.000000 3.617467 3.520103 2.772439 1.476631 4.099720 4.518673 5.139717 5.881165 6.066656 0.000000 2.474499 5.072293 2.966526 3.773004 2.733768 1.102710 5.420492 2.198558 5.294682 4.797711 0.000000 2.485421 5.554784 3.471847 3.563055 3.874220 1.101051 6.428680 2.201032 6.510411 4.155736 1.801298 0.000000 5.604051 2.416513 4.076453 5.161432 4.231413 6.891014 1.103643 7.935279 2.205184 5.714886 6.509541 7.453097 0.000000 4.799744 2.472755 2.954255 4.132782 2.601823 5.682188 1.102454 6.828031 2.196366 5.089169 5.112178 6.216451 1.798108 0.000000 3.002321 6.614360 5.050827 5.652512 5.541015 2.198337 7.415223 1.104417 7.011654 5.966030 3.121764 2.564554 8.444529 7.493308 0.000000 3.005523 6.226009 4.718328 5.779236 4.808791 2.191038 6.572785 1.103480 5.919705 6.424950 2.537751 3.117706 7.637668 6.612378 1.790320 0.000000 3.807472 7.203248 5.292316 5.910550 5.275661 2.168353 7.677798 1.106302 7.263755 6.584033 2.553003 2.539856 8.768714 7.523995 1.786131 1.789901 0.000000 3.818746 3.121674 3.270549 4.988654 3.088302 4.752774 2.185026 5.415284 1.103446 5.837119 4.318709 5.635269 3.118807 2.527298 6.049914 4.867142 6.206079 0.000000 4.732150 3.049120 4.279942 5.843429 4.532199 6.098942 2.191341 6.703609 1.103532 6.357505 5.868184 6.930063 2.571665 3.116232 7.134049 6.132898 7.618382 1.791281 0.000000 5.544693 3.854511 4.618142 6.198177 4.247569 6.492149 2.169183 7.171931 1.107249 7.039322 5.961085 7.337448 2.544743 2.557201 7.828180 6.574388 7.914574 1.786650 1.791781 0.000000 3.068642 3.847488 3.017426 2.137372 4.459731 4.052052 5.550532 5.252619 6.248339 1.106313 4.569948 3.672598 6.204583 5.627878 5.170262 5.839621 6.009626 5.909485 6.418036 7.283528 0.000000 4.083963 2.996234 3.052905 2.135473 4.437702 5.295705 4.732605 6.620366 5.783164 1.106189 5.530297 5.086398 5.127947 4.825608 6.693961 7.036772 7.411379 5.751255 5.978040 6.756812 1.815627 0.000000 4.542224 4.511551 3.665778 2.052545 4.791672 5.155806 6.052709 6.530846 7.063038 1.100019 5.420445 4.593617 6.577600 5.889190 6.597605 7.188386 7.115217 6.833810 7.407058 7.995084 1.809913 1.806330 0.000000 C5H13O2PS2 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 0 187.1560609999999 AuxInfo=1/0/N:8,6,1;9,7,2;10,5,4,3/CRV:2*3.1;2.1,4.2/rA:23S1S1P2OO1CCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s7;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9801506 0.5498601 0.4349050 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= 4851 NPrTT= 22401 LenC2= 4412 LenP2D= 13137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1484.97682576785 -1484.07668816411 0.900137603741 -1485.15388223570 -1.077194071589 -1485.40045393594 -0.246571700238 -1485.42963200470 -0.029178068761 -1485.44982156044 -0.020189555737 -1485.45291491076 -0.003093350326 -1485.45330163963 -0.000386728867 -1485.45332208733 -0.000020447696 -1485.45334847635 -0.000026389020 -1485.45336653771 -0.000018061367 -1485.45337023915 -0.000003701433 -1485.45360758251 -0.000237343361 -1485.45360791982 -0.000000337311 -1485.45360758924 0.000000330576 -1485.45360801587 -0.000000426630 -1485.45360804183 -0.000000025957 -1485.45360804367 -0.000000001842 -1485.45360804399 -0.000000000319 -1485.45360804401 -0.000000000022 -1485.45360804405 -0.000000000041 -1485.45360804406 -0.000000000005 -1485.45360804 22 1.480430786913e+03 -5.257038564703e+03 1.420768810845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.14D-15 1.39D-09 XBig12= 3.84D+02 1.36D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.14D-15 1.39D-09 XBig12= 1.86D+02 3.81D+00. 69 vectors produced by pass 2 Test12= 7.14D-15 1.39D-09 XBig12= 1.07D+00 1.55D-01. 69 vectors produced by pass 3 Test12= 7.14D-15 1.39D-09 XBig12= 4.43D-04 2.23D-03. 39 vectors produced by pass 4 Test12= 7.14D-15 1.39D-09 XBig12= 2.42D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 7.14D-15 1.39D-09 XBig12= 1.88D-12 2.58D-07. 1 vectors produced by pass 6 Test12= 7.14D-15 1.39D-09 XBig12= 4.35D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.366 -0.182 122.692 -2.762 -3.782 102.490 315.398 9.729 208.810 -12.109 -13.699 261.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.800S Sat Sep 9 00:34:22 2017 -88.10112 -88.10045 -76.48637 -18.80259 -18.76153 -9.95690 -9.93959 -9.93957 -9.90378 -9.89395 -7.70127 -7.70062 -6.45833 -5.72466 -5.72389 -5.72039 -5.71968 -5.71026 -5.70981 -4.67479 -4.67424 -4.67388 -0.95518 -0.89227 -0.73529 -0.73044 -0.66481 -0.64051 -0.63927 -0.56597 -0.54548 -0.51357 -0.44199 -0.42769 -0.41838 -0.41268 -0.41004 -0.39050 -0.38452 -0.36333 -0.35462 -0.34467 -0.34146 -0.32556 -0.31530 -0.30793 -0.29967 -0.29233 -0.25331 -0.25216 -0.24377 -0.22325 -0.21603 -0.11860 -0.04314 -0.03083 -0.01583 0.00641 0.03697 0.07741 0.09987 0.10199 0.10406 0.11785 0.12600 0.15472 0.15769 0.16006 0.16230 0.16812 0.17215 0.17750 0.18171 0.18431 0.19191 0.23086 0.23640 0.25472 0.25915 0.26359 0.27104 0.27915 0.28215 0.29373 0.29641 0.30372 0.31098 0.32590 0.39534 0.41737 0.44384 0.47579 0.50927 0.51898 0.54476 0.56345 0.57663 0.59174 0.63693 0.65911 0.66130 0.66710 0.70418 0.73222 0.74479 0.77899 0.81319 0.86582 0.88609 0.88858 0.90326 0.90982 0.93395 0.99929 1.01279 1.05436 1.06378 1.07125 1.07719 1.07912 1.08623 1.09546 1.11181 1.14196 1.22759 1.23662 1.41849 1.55778 4.62613 4.68962 4.74828 5.09586 5.12208 5.13523 5.14429 5.19297 5.24227 6.21592 7.32132 7.34019 22.48227 22.49359 22.50018 22.61406 22.61727 41.41796 41.47113 166.57435 191.54624 191.56697 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 S S P O O C C C C C H H H H H H H H H H H H H -0.030822 -0.030478 0.785342 -0.455608 -0.593624 -0.580981 -0.630459 -0.632049 -0.601550 -0.489497 0.294293 0.270973 0.269188 0.304866 0.228182 0.237604 0.229444 0.248953 0.227914 0.220441 0.237240 0.239871 0.250756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S P O O C C C C C -0.030822 -0.030478 0.785342 -0.455608 -0.593624 -0.015714 -0.056405 0.063182 0.095757 0.238370 0.00000 -3.55278011e-01 7.72342189e-02 -7.00354094e-01 1.72365559e+02 -1.81733301e-01 1.22692414e+02 -2.76166963e+00 -3.78200419e+00 1.02490312e+02 -18.3424 -13.0908 -11.0838 -8.6208 -0.0025 -0.0015 0.0000 13.0500 40.9485 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 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 -16.1691 10.6214 40.6374 47.4598 73.4953 81.5227 121.3364 140.4160 145.8917 165.3701 197.7312 231.7590 233.1209 254.7063 272.6197 291.8036 324.6079 345.0378 408.7554 443.4264 581.4965 591.2753 621.4717 757.5761 781.8000 962.4424 981.2867 988.0366 1014.6954 1042.0871 1050.6830 1064.7152 1071.7847 1111.5108 1122.6457 1243.2597 1246.3528 1276.8662 1282.0849 1395.8253 1397.4283 1419.5220 1434.9535 1455.3890 1458.5699 1462.8450 1467.4543 1469.8432 1474.4778 1479.4176 2970.4332 2983.7408 2986.9697 3029.5906 3033.0557 3068.2174 3077.7920 3079.2926 3090.5805 3091.1776 3116.4469 3120.2693 3124.3621 3.8370 3.8648 2.5307 2.0756 5.0189 3.4414 3.3448 1.6274 2.3305 3.3932 3.3542 2.0628 1.5576 1.8875 3.6724 4.6544 3.7270 5.4780 8.6551 24.9476 5.2483 4.8439 10.5595 1.1547 1.1140 10.9809 1.7068 1.7693 11.6075 1.2557 1.3125 2.1910 2.3933 1.2507 1.2950 1.2226 1.2024 1.2146 1.2048 1.2041 1.1988 1.1190 1.0861 1.0490 1.0863 1.0403 1.0392 1.0533 1.0459 1.0469 1.0307 1.0374 1.0360 1.0592 1.0583 1.1049 1.0959 1.0977 1.1021 1.1029 1.1054 1.1079 1.1012 0.0006 0.0003 0.0025 0.0028 0.0160 0.0135 0.0290 0.0189 0.0292 0.0547 0.0773 0.0653 0.0499 0.0721 0.1608 0.2335 0.2314 0.3842 0.8520 2.8902 1.0456 0.9978 2.4029 0.3904 0.4012 5.9929 0.9683 1.0177 7.0414 0.8034 0.8537 1.4634 1.6198 0.9104 0.9616 1.1134 1.1005 1.1667 1.1668 1.3822 1.3793 1.3285 1.3177 1.3091 1.3617 1.3116 1.3185 1.3407 1.3397 1.3500 5.3581 5.4415 5.4462 5.7277 5.7362 6.1283 6.1163 6.1325 6.2026 6.2091 6.3252 6.3555 6.3335 2.2398 1.1677 0.3117 1.2784 0.7321 5.1576 5.2302 6.5608 3.7253 0.4529 3.6872 2.8012 2.3978 1.7333 2.8029 2.6961 7.4388 1.8416 18.1956 212.0744 11.3135 7.6978 119.5631 9.2775 8.7739 110.5164 23.8405 26.6050 69.2136 0.1619 3.2590 12.9752 2.6775 0.0461 0.4321 4.8204 5.2967 29.2981 18.1040 18.7807 18.9360 7.0785 15.8746 8.9272 12.2281 15.0143 16.4905 15.9923 7.2434 8.2964 38.6723 24.6744 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