Gaussian 09 GINC-KIMIK2022 CBGUSER 000247687 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11571.inp" -scrdir="/scratch/" chk=000247687.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247687 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 15 12 14 6 11 12 5 12 20 7 8 9 10 9 16 10 17 18 19 13 21 22 25 26 27 15 23 24 28 29 30 1.8127 1.8293 1.3742 1.4641 1.2069 1.4392 1.3856 1.0246 1.4047 1.4123 1.3995 1.413 1.398 1.089 1.3861 1.0969 1.0849 1.0894 1.5159 1.1033 1.1033 1.0955 1.0994 1.0994 1.5099 1.1069 1.1143 1.0999 1.0983 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 6 5 5 12 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 13 13 21 1 1 3 11 11 11 25 25 26 1 1 1 15 15 23 14 14 14 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 11 12 20 20 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 21 22 21 22 22 3 4 4 25 26 27 26 27 27 15 23 24 23 24 24 28 29 30 29 30 30 101.4988 118.1408 124.9672 115.5368 119.4952 117.5096 122.0868 120.4036 125.7671 112.812 121.4209 120.1895 120.8006 119.0099 119.7518 120.2971 119.9511 118.8604 121.7153 119.4243 119.3736 119.2529 121.3735 103.0173 108.4324 108.4316 112.8354 112.8374 110.828 121.5522 110.388 128.0596 111.4673 111.2345 111.2298 108.1551 108.1526 106.3939 108.6509 107.425 109.4688 112.2816 111.7719 107.1259 112.1304 112.6483 110.8634 107.0871 106.7847 106.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 12 12 12 11 11 6 6 6 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 16 16 5 5 17 17 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 14 14 14 6 6 11 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 4 15 23 24 9 10 13 21 22 7 8 7 8 1 3 1 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2.1825 -177.9605 118.2911 -120.0165 -4.0208 -0.0769 179.9294 -179.9639 -60.168 60.2384 179.471 -0.5814 -0.1878 179.7599 -179.4007 0.4445 0.2456 -179.9092 179.9276 -0.0777 -0.021 179.9738 -179.9329 0.0829 0.0133 -179.9709 -179.9924 0.0168 0.0008 -179.99 179.9856 -0.0192 -0.0083 179.9869 0.0138 -179.9951 -179.981 0.01 0.0012 -179.9939 179.9855 -0.0096 179.9626 -59.2395 59.1713 63.2528 -175.9493 -57.5385 -63.3275 57.4703 175.8811 -62.2068 58.6826 178.5437 179.1169 -59.9938 59.8674 58.6969 179.5862 -60.5526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6482 LenP2D= 20756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.18D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00453 0.00555 0.00810 0.00855 0.00967 0.01505 0.01736 0.01962 0.02002 0.02017 0.02053 0.02064 0.02091 0.02099 0.02114 0.02129 0.02164 0.04675 0.04938 0.05457 0.05654 0.05710 0.05770 0.05806 0.05860 0.05896 0.11019 0.11629 0.13464 0.13509 0.14827 0.15942 0.15969 0.16000 0.16000 0.16008 0.16012 0.16048 0.16060 0.16086 0.16248 0.17580 0.21744 0.22001 0.22424 0.23049 0.23217 0.23934 0.24669 0.24843 0.25324 0.25579 0.26277 0.29471 0.30957 0.31437 0.32178 0.32909 0.33318 0.33323 0.33585 0.33713 0.33750 0.33762 0.33923 0.34192 0.34213 0.34893 0.35100 0.35190 0.35787 0.36788 0.40109 0.41206 0.43505 0.43845 0.44451 0.45144 0.45630 0.47997 0.49795 0.50735 0.88504 RFO step: Lambda=-1.68095373D-08. 1 2 0.00119791 0.00000093 0.00000066 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.56902 3.58091 2.65275 2.78887 2.37476 2.70129 2.61118 1.93469 2.67646 2.68750 2.67847 2.67787 2.66583 2.07431 2.65532 2.06247 2.06652 2.06789 2.88418 2.09761 2.09769 2.08858 2.08488 2.08488 2.89856 2.08299 2.08524 2.08498 2.08614 2.09249 1.70588 2.05397 2.23435 2.02143 2.02740 2.05143 2.14959 2.08217 2.17747 2.01932 2.08639 2.11191 2.09357 2.07770 2.08872 2.08940 2.10506 2.08585 2.11896 2.07837 2.11131 2.06770 2.10417 1.86463 1.90986 1.91034 1.94226 1.94176 1.89465 2.14530 1.92636 2.21149 1.92194 1.93090 1.93113 1.89418 1.89428 1.89042 1.96538 1.82961 1.83350 1.96795 1.94601 1.91328 1.93153 1.94925 1.91636 1.89285 1.88472 1.88739 0.13128 -3.01877 1.59611 -2.54147 -0.52514 -0.00116 3.14135 3.13712 -1.04142 1.03281 3.12838 -0.01400 -0.01208 3.12872 -3.09887 0.03386 0.04159 -3.10886 3.14061 -0.00258 -0.00023 3.13976 -3.14081 -0.00026 -0.00002 3.14053 -3.14000 0.00235 0.00065 -3.14018 3.13983 -0.00076 -0.00091 -3.14149 -0.00009 3.14076 -3.14010 0.00075 0.00059 3.14115 -3.13995 0.00061 3.14031 -1.04899 1.04616 1.05650 -3.13280 -1.03765 -1.05876 1.03512 3.13028 -1.08531 1.02540 3.11891 3.13177 -1.04071 1.05281 0.97067 3.08137 -1.10830 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00011 0.00090 0.00088 0.00086 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00010 -0.00012 -0.00005 -0.00007 0.00008 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00016 0.00015 0.00015 -0.00007 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00009 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00012 0.00008 -0.00006 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00006 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00007 -0.00005 0.00002 0.00009 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00032 0.00030 0.00087 0.00083 0.00091 -0.00010 -0.00009 0.00033 0.00030 0.00036 -0.00080 -0.00082 -0.00062 -0.00063 0.00034 0.00032 0.00015 0.00013 -0.00005 -0.00013 -0.00004 -0.00011 0.00000 0.00014 -0.00002 0.00012 0.00005 0.00012 0.00004 0.00011 -0.00010 -0.00005 -0.00009 -0.00004 0.00003 -0.00004 0.00010 0.00003 0.00009 0.00003 -0.00006 -0.00011 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00045 0.00042 0.00042 0.00045 0.00042 0.00042 0.00036 0.00033 0.00033 -0.00016 -0.00011 0.00001 0.00001 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00010 0.00007 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00006 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00007 0.00001 0.00004 0.00005 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00024 0.00019 0.00177 0.00170 0.00177 -0.00014 -0.00014 0.00033 0.00031 0.00036 -0.00090 -0.00094 -0.00067 -0.00070 0.00042 0.00036 0.00018 0.00012 -0.00007 -0.00014 -0.00004 -0.00011 0.00002 0.00017 -0.00001 0.00013 0.00003 0.00010 0.00003 0.00010 -0.00009 -0.00005 -0.00009 -0.00005 0.00003 -0.00004 0.00010 0.00003 0.00008 0.00004 -0.00007 -0.00011 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00052 0.00049 0.00048 0.00052 0.00049 0.00049 0.00051 0.00048 0.00048 3.56886 3.58080 2.65276 2.78888 2.37478 2.70129 2.61111 1.93469 2.67645 2.68750 2.67846 2.67786 2.66583 2.07430 2.65532 2.06248 2.06649 2.06787 2.88415 2.09760 2.09768 2.08857 2.08487 2.08487 2.89859 2.08297 2.08526 2.08497 2.08613 2.09248 1.70597 2.05404 2.23432 2.02143 2.02743 2.05143 2.14960 2.08216 2.17751 2.01927 2.08641 2.11193 2.09352 2.07773 2.08874 2.08938 2.10507 2.08584 2.11899 2.07836 2.11130 2.06773 2.10415 1.86461 1.90983 1.91036 1.94227 1.94174 1.89469 2.14524 1.92639 2.21152 1.92198 1.93090 1.93114 1.89416 1.89426 1.89042 1.96536 1.82965 1.83350 1.96788 1.94602 1.91332 1.93158 1.94922 1.91638 1.89282 1.88472 1.88739 0.13153 -3.01858 1.59788 -2.53977 -0.52337 -0.00130 3.14121 3.13745 -1.04112 1.03317 3.12747 -0.01494 -0.01275 3.12803 -3.09845 0.03422 0.04177 -3.10874 3.14054 -0.00273 -0.00027 3.13965 -3.14079 -0.00010 -0.00003 3.14066 -3.13997 0.00245 0.00068 -3.14008 3.13974 -0.00081 -0.00099 -3.14154 -0.00006 3.14073 -3.13999 0.00079 0.00066 3.14119 -3.14002 0.00050 3.14031 -1.04900 1.04615 1.05654 -3.13276 -1.03761 -1.05877 1.03511 3.13027 -1.08478 1.02588 3.11940 3.13230 -1.04022 1.05329 0.97118 3.08185 -1.10782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.005596 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.078162e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 13 14 14 14 15 15 15 12 14 6 11 12 5 12 20 7 8 9 10 9 16 10 17 18 19 13 21 22 25 26 27 15 23 24 28 29 30 1.8886 1.8949 1.4038 1.4758 1.2567 1.4295 1.3818 1.0238 1.4163 1.4222 1.4174 1.4171 1.4107 1.0977 1.4051 1.0914 1.0936 1.0943 1.5262 1.11 1.11 1.1052 1.1033 1.1033 1.5339 1.1023 1.1035 1.1033 1.1039 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 6 5 5 12 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 13 13 21 1 1 3 11 11 11 25 25 26 1 1 1 15 15 23 14 14 14 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 11 12 20 20 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 13 21 22 21 22 22 3 4 4 25 26 27 26 27 27 15 23 24 23 24 24 28 29 30 29 30 30 97.7395 117.6837 128.0188 115.8196 116.1616 117.538 123.1622 119.2997 124.7601 115.6984 119.5415 121.0037 119.9525 119.0436 119.6751 119.7136 120.6113 119.5106 121.4075 119.0819 120.9693 118.4704 120.5603 106.8355 109.4268 109.4546 111.2834 111.2546 108.5552 122.9168 110.3723 126.7089 110.1191 110.6325 110.6456 108.5288 108.5341 108.3133 112.6079 104.8289 105.052 112.7554 111.4983 109.6231 110.6687 111.6839 109.7993 108.4525 107.9865 108.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 12 12 12 11 11 6 6 6 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 16 16 5 5 17 17 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 12 12 14 14 14 6 6 11 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 4 15 23 24 9 10 13 21 22 7 8 7 8 1 3 1 3 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 7.5221 -172.9628 91.4502 -145.6154 -30.0881 -0.0663 179.9859 179.7436 -59.6692 59.1754 179.2429 -0.8021 -0.6923 179.2627 -177.552 1.9403 2.383 -178.1247 179.9436 -0.1479 -0.0132 179.8952 -179.9553 -0.0152 -0.001 179.9391 -179.9088 0.1348 0.0371 -179.9193 179.8988 -0.0434 -0.0519 -179.994 -0.005 179.9525 -179.9143 0.0432 0.0336 179.9746 -179.9059 0.035 179.9265 -60.1027 59.9408 60.5329 -179.4963 -59.4528 -60.6625 59.3083 179.3518 -62.1834 58.7509 178.7005 179.4374 -59.6283 60.3213 55.6153 176.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.165213 0.000000 2.651746 6.455230 0.000000 2.637364 5.587123 2.332011 0.000000 4.045042 4.147899 2.963346 1.439234 0.000000 6.811903 1.374161 5.244162 4.218337 2.779965 0.000000 5.020187 3.708490 4.347553 2.431523 1.404725 2.408742 0.000000 4.766012 3.607939 2.849349 2.495070 1.412279 2.416390 2.444547 0.000000 6.352790 2.468855 5.327658 3.723123 2.429572 1.399548 1.398028 2.822495 0.000000 6.140057 2.321735 4.177497 3.751758 2.420425 1.412987 2.811027 1.386051 2.452985 0.000000 9.126328 1.464136 7.679231 6.493130 5.088580 2.435128 4.282854 4.846563 2.886919 3.681265 0.000000 1.812665 6.484481 1.206866 1.385616 2.505421 5.165304 3.738692 2.984195 4.928850 4.368468 7.552909 0.000000 10.448001 2.332734 8.786208 7.837342 6.406228 3.640027 5.734500 5.940303 4.352790 4.630853 1.515940 8.800037 0.000000 1.829309 9.240645 2.911403 4.077953 5.324650 7.952914 6.505963 5.655217 7.742384 7.027114 10.360085 2.820314 11.569510 0.000000 2.718981 10.141656 3.955407 4.992934 6.246140 8.859265 7.368488 6.606255 8.614685 7.957536 11.239321 3.841670 12.453603 1.509914 0.000000 4.964966 4.606459 4.872894 2.649184 2.173900 3.393069 1.089015 3.435740 2.148747 3.900035 4.941088 4.034770 6.443866 6.625652 7.423512 0.000000 4.483978 4.475998 2.126327 2.743699 2.181874 3.414614 3.438516 1.096853 3.919337 2.154592 5.805804 2.682046 6.781112 5.036145 6.000298 4.344118 0.000000 7.161180 2.779718 6.353944 4.580617 3.408502 2.175366 2.149837 3.907374 1.084918 3.443331 2.608495 5.864259 4.122306 8.650811 9.491702 2.459159 5.004199 0.000000 6.864809 2.498189 4.627153 4.653007 3.419510 2.165084 3.900003 2.163331 3.428591 1.089359 3.961793 5.055750 4.577021 7.536708 8.459333 4.988949 2.500884 4.331314 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22.51303 22.54572 22.57620 22.63187 22.63462 22.63726 22.72232 22.79070 31.49355 41.53370 41.57835 191.69566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74102 1.22739 0.97715 1.00831 1.07193 0.83844 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0.72649 0.68333 0.88600 0.90589 0.93843 0.14886 0.18410 0.23425 1.17428 0.81425 0.72108 0.76323 0.86917 0.87467 0.92435 0.12714 0.17494 0.17986 1.17423 0.81439 0.72742 0.64972 0.90660 0.92896 0.88521 0.17544 0.22424 0.14400 0.51907 0.25551 0.50444 0.19427 0.51986 0.22938 0.51334 0.22999 0.49175 0.18620 0.51699 0.27409 0.51701 0.27419 0.50924 0.22913 0.49728 0.20618 0.51195 0.28011 0.50973 0.25519 0.50971 0.25514 0.50993 0.25257 0.51209 0.26123 0.51210 0.26762 1.5129 2.5681 0.0604 2.9812 -75.4910 -92.7289 -100.4139 6.0016 -0.7722 -1.1603 14.0536 -3.1843 -10.8693 6.0016 -0.7722 -1.1603 117.4189 -19.7999 68.6865 47.2219 -7.2675 20.3999 36.1076 -12.9853 19.4139 -2.3808 -7368.9251 -529.4057 -233.3280 297.8949 -61.2547 78.9207 28.7121 -72.2081 43.7778 -1519.3420 -1449.7501 -142.0431 23.1952 -27.6763 34.2484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.340390 0.000000 2.779515 6.639932 0.000000 2.700600 5.667994 2.358906 0.000000 4.112357 4.238885 3.015936 1.429459 0.000000 6.946156 1.403773 5.376495 4.266578 2.838485 0.000000 5.055245 3.761950 4.408448 2.433390 1.416319 2.443134 0.000000 4.904287 3.695371 2.945179 2.507980 1.422162 2.455951 2.449480 0.000000 6.417131 2.499674 5.419110 3.741050 2.460557 1.417387 1.410697 2.839106 0.000000 6.287715 2.388275 4.300021 3.775282 2.444506 1.417066 2.810969 1.405132 2.449018 0.000000 9.242307 1.475807 7.838483 6.543017 5.155338 2.464460 4.310866 4.918837 2.901027 3.739915 0.000000 1.888643 6.627028 1.256669 1.381777 2.527011 5.263252 3.756641 3.060203 4.976836 4.461054 7.657370 0.000000 10.649431 2.410839 9.049719 7.953124 6.539184 3.730426 5.801283 6.104633 4.398870 4.789374 1.526240 8.993612 0.000000 1.894934 9.423649 2.949819 4.113548 5.373340 8.084025 6.545517 5.765941 7.813763 7.162966 10.497841 2.849855 11.810569 0.000000 2.859751 9.910442 3.613694 4.805611 5.987373 8.603055 7.142327 6.314585 8.370646 7.666659 10.993958 3.625348 12.277618 1.533853 0.000000 4.945203 4.659248 4.914323 2.644266 2.182495 3.433491 1.097677 3.446624 2.167595 3.908629 4.961622 4.024184 6.485683 6.627225 7.236931 0.000000 4.660495 4.562166 2.234625 2.756313 2.180007 3.446425 3.438216 1.091411 3.930512 2.174259 5.879735 2.776787 6.962511 5.177644 5.702194 4.348777 0.000000 7.200381 2.796274 6.445108 4.597666 3.441766 2.195520 2.164621 3.932458 1.093553 3.450600 2.601207 5.904518 4.117085 8.708403 9.260949 2.475127 5.023826 0.000000 7.033572 2.565392 4.751894 4.677334 3.442203 2.164243 3.905084 2.176104 3.431480 1.094281 4.037916 5.157009 4.777637 7.692147 8.147625 5.002697 2.517274 4.346586 0.000000 2.632743 6.166702 3.223152 1.023792 2.089570 4.772211 2.552197 3.391290 3.960599 4.533969 6.855104 2.050588 8.329261 4.353283 5.044393 2.313519 3.762267 4.629655 5.513529 0.000000 9.149113 2.121283 7.945735 6.489455 5.164340 2.750035 4.192872 5.109085 2.845138 4.071012 1.110010 7.661890 2.188930 10.507859 11.134016 4.712569 6.110138 2.357956 4.503897 6.708019 0.000000 9.157510 2.121664 7.939931 6.482174 5.158062 2.746973 4.185037 5.105327 2.837798 4.069357 1.110048 7.658773 2.188596 10.476667 10.863003 4.704111 6.106765 2.349409 4.504510 6.696500 1.802365 0.000000 2.423826 10.314986 3.893487 4.911252 6.220503 8.964547 7.331640 6.678674 8.633732 8.076717 11.358445 3.720310 12.691503 1.102271 2.208085 7.325278 6.110907 9.492077 8.619881 5.026115 11.294327 11.361525 0.000000 2.427846 8.962833 2.345963 4.036930 5.121326 7.676058 6.409490 5.271491 7.578017 6.632662 10.126998 2.668353 11.369459 1.103459 2.193371 6.657488 4.544914 8.541570 7.048616 4.504828 10.157973 10.206127 1.802657 0.000000 11.408558 3.383929 9.970669 8.710301 7.325890 4.599082 6.437769 7.032584 5.029673 5.769983 2.170575 9.825655 1.105228 12.663420 13.136244 6.988466 7.941545 4.527628 5.842375 8.989652 2.534502 2.534924 13.526228 12.273141 0.000000 10.884308 2.663538 9.143366 8.208534 6.792758 3.998552 6.177484 6.232750 4.818504 4.887118 2.175615 9.176667 1.103268 11.941018 12.286437 6.925704 7.012841 4.661048 4.731747 8.648395 3.105534 2.533040 12.876347 11.487204 1.792683 0.000000 10.877166 2.662395 9.147719 8.214120 6.797290 4.000197 6.182954 6.235131 4.823016 4.887590 2.175782 9.178903 1.103271 11.967772 12.524434 6.931903 7.014870 4.665995 4.729785 8.657384 2.534570 3.105424 12.817184 11.444178 1.792744 1.788667 0.000000 3.077689 9.155589 3.175247 4.399720 5.424343 7.890964 6.593435 5.645639 7.738620 6.938714 10.258118 3.304910 11.500337 2.182819 1.103325 6.784741 5.035701 8.647978 7.383321 4.756216 10.485379 10.095992 3.117410 2.518079 12.370996 11.440931 11.782875 0.000000 3.062773 10.456912 4.435206 5.189503 6.447311 9.123179 7.463471 6.957661 8.745445 8.308423 11.446317 4.184720 12.780647 2.196057 1.103936 7.409156 6.469657 9.556094 8.877317 5.224749 11.563935 11.227450 2.576625 3.116617 13.585073 12.804125 13.097660 1.790821 0.000000 3.839975 10.689320 4.266690 5.770451 6.890016 9.420758 8.109588 7.065434 9.294445 8.389596 11.839283 4.511776 13.071344 2.174722 1.107296 8.268450 6.336398 10.222522 8.764141 6.084767 12.011512 11.749157 2.554109 2.556641 13.968158 13.040184 13.274690 1.788278 1.790506 0.000000 2.2355210 0.1594453 0.1520635 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6468 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.18341742675 -1030.00563783705 0.177779589701 -1030.38048880826 -0.374850971204 -1030.46916804546 -0.088679237206 -1030.52902289262 -0.059854847162 -1030.53319506838 -0.004172175753 -1030.53377725681 -0.000582188430 -1030.53387417354 -0.000096916731 -1030.53388565693 -0.000011483397 -1030.53380633924 0.000079317696 -1030.53380492953 0.000001409707 -1030.53380672721 -0.000001797674 -1030.53380670400 0.000000023202 -1030.53380674933 -0.000000045325 -1030.53380675099 -0.000000001658 -1030.53380675103 -0.000000000041 -1030.53380675108 -0.000000000056 -1030.53380675108 0.000000000002 -1030.53380675 18 1.027102615043e+03 -4.479189294940e+03 1.392577026148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95209748e-01 1.01037157e+00 2.37568429e-02 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005409611 0.031323242 -0.008486748 0.011912553 -0.004576488 0.001044541 0.008041816 -0.077483495 0.007524185 0.012756180 -0.005726636 0.001279874 -0.016979788 0.007079731 -0.001399880 -0.004271742 -0.013279496 0.000936061 -0.003453090 0.001801219 -0.000258502 -0.012544014 -0.011562883 0.000460815 0.003571066 0.004123967 -0.000203541 0.002350885 0.004234225 -0.000334554 -0.001188586 -0.010214731 0.000875504 0.004131326 0.064593052 -0.005720112 0.008549909 -0.000298786 0.000441004 -0.006579609 -0.018211832 -0.008693564 -0.011850689 -0.002900211 0.012617459 -0.002725050 0.004860798 -0.000578219 0.002318939 0.004289142 -0.000289879 0.004330416 0.003971870 -0.000158557 0.001784387 -0.001967641 0.000261715 -0.003560510 -0.002940174 0.000024245 0.002820326 0.004574292 -0.001618728 0.002725382 0.004810594 0.001051939 0.000755289 0.000852532 0.002454847 0.001636506 0.007829149 0.000184174 0.005396084 0.003909280 -0.000089102 -0.001630722 0.000740268 0.003588345 -0.001267827 0.000087000 -0.003797284 0.003436099 -0.000113899 0.001110009 -0.001359099 0.004033938 -0.001491735 -0.003696823 -0.003838025 -0.000734310 0.077483495 0.012479492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.54756677870 -1030.54757611851 -0.000009339805 -1030.54757574518 0.000000373333 -1030.54757617835 -0.000000433171 -1030.54757618516 -0.000000006812 -1030.54757618760 -0.000000002442 -1030.54757618770 -0.000000000100 -1030.54757618770 -0.000000000001 -1030.54757618771 -0.000000000007 -1030.54757619 9 1.026345116560e+03 -4.452676808796e+03 1.379740527984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087157 -18.789648 -18.759197 -14.054256 -10.026842 -9.963982 -9.958639 -9.956636 -9.927239 -9.917780 -9.913455 -9.906120 -9.905449 -9.895410 -9.889422 -7.688583 -5.711489 -5.706766 -5.698439 -0.970453 -0.965659 -0.876377 -0.777919 -0.728889 -0.709410 -0.684728 -0.675466 -0.640612 -0.595182 -0.568300 -0.562975 -0.537379 -0.519775 -0.495326 -0.476485 -0.431947 -0.431455 -0.419754 -0.404615 -0.397079 -0.392042 -0.382808 -0.380557 -0.368460 -0.353701 -0.352588 -0.350013 -0.341938 -0.340611 -0.325208 -0.319131 -0.308986 -0.295968 -0.288149 -0.281198 -0.248384 -0.232165 -0.224800 -0.211523 -0.180246 -0.046759 -0.042984 -0.011610 0.002506 0.019095 0.050817 0.063911 0.082830 0.088607 0.104976 0.106308 0.108056 0.122207 0.143698 0.153558 0.156284 0.159997 0.163558 0.166434 0.169160 0.174942 0.181468 0.183038 0.184101 0.195819 0.198006 0.206815 0.224257 0.249147 0.253037 0.259329 0.262859 0.267307 0.277790 0.278152 0.284521 0.289401 0.291694 0.301912 0.307307 0.310275 0.323525 0.326581 0.332569 0.341134 0.356703 0.376423 0.381507 0.388416 0.395466 0.398947 0.404967 0.417711 0.431724 0.434798 0.437689 0.458289 0.472924 0.486688 0.493268 0.512591 0.531030 0.543152 0.565588 0.594215 0.605311 0.611932 0.628311 0.632438 0.645233 0.664951 0.695718 0.725260 0.750382 0.770792 0.814203 0.821850 0.841366 0.857697 0.863285 0.880485 0.910662 0.922754 0.929957 0.945435 0.948683 0.959528 0.987059 1.023901 1.046825 1.051816 1.063539 1.066408 1.075692 1.079509 1.085361 1.092600 1.118299 1.144594 1.168398 1.212226 1.240776 1.277510 1.322080 1.370128 1.405936 1.470225 1.680429 1.801142 5.132632 5.142742 5.214620 7.420978 22.278481 22.400108 22.497124 22.509214 22.537446 22.571944 22.621789 22.624881 22.625795 22.705824 22.771679 31.484191 41.528198 41.566129 191.668751 121.096066 29.116104 29.117255 22.044819 15.958346 15.956946 15.959614 15.957043 15.958099 15.954706 15.954885 15.954616 15.954409 15.956365 15.957641 18.392128 17.452610 17.460149 17.471876 2.520470 2.524251 2.098067 1.592050 1.735161 1.571964 1.604880 1.666994 1.889542 1.575450 1.538657 1.564440 1.592869 1.605871 1.273800 1.684944 1.593282 1.032875 1.396038 1.227836 1.280397 1.624223 1.336409 1.508365 1.328674 1.478193 1.255960 1.473056 1.315177 1.430102 1.196991 1.474440 1.172011 1.488055 1.644925 2.064233 1.873805 1.150546 2.387627 1.919255 1.806997 1.909081 1.440027 1.933923 2.032809 2.542733 1.838607 1.648156 1.235767 1.190495 1.438376 1.414204 1.225045 1.264228 1.390079 1.173442 1.497893 1.211734 1.218008 1.484576 1.034031 1.312594 1.099872 1.629035 1.046099 1.576653 1.366394 1.501129 1.391907 1.323072 1.423460 1.531787 1.225266 1.378713 1.941786 1.433263 1.401698 1.233979 1.387861 1.608724 1.606848 1.680960 1.413386 1.707160 1.347933 1.552768 1.777541 1.934541 2.007801 2.003250 1.950820 1.891741 1.625218 1.977115 2.379603 2.222651 1.703404 2.524313 2.219252 2.784829 1.497069 2.491945 2.748701 2.170212 2.242728 2.343245 2.225561 3.307854 2.566919 2.505584 2.664858 2.016790 2.420645 2.446430 2.644457 2.477458 2.796941 2.547933 2.954825 2.768753 2.919792 2.677532 2.942653 2.769399 2.919936 3.113241 2.841211 2.893599 2.755866 2.843624 2.926622 2.895349 2.779661 2.451876 2.643748 2.603459 2.581315 2.614087 2.716530 2.766899 2.921761 2.642082 2.658125 2.665014 2.732719 2.873037 3.769079 3.140885 5.005060 5.393055 13.849052 13.880170 13.884048 29.744965 57.409083 57.396874 57.404692 57.408061 57.408327 57.408123 57.391809 57.382730 57.379686 57.397719 57.382511 80.072083 105.846095 105.841589 495.214052 1.026345116560D+03 PT1751.700S 2018-01-25T20:08:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.138662 -0.252971 -0.187498 -0.425693 0.481382 0.352605 -0.455225 -0.304315 -0.348727 -0.398114 -0.249210 -0.096538 -0.695863 -0.622982 -0.630214 0.225422 0.301293 0.250757 0.256670 0.322044 0.208920 0.208804 0.261628 0.296539 0.207935 0.235082 0.235152 0.237494 0.226681 0.220281 0.00000 -9.96398 -9.95864 -9.95664 -9.92724 -9.91778 -9.91345 -9.90612 -9.90545 -9.89541 -9.88942 -7.68858 -5.71149 -5.70677 -5.69844 -0.97045 -0.96566 -0.87638 -0.77792 -0.72889 -0.70941 -0.68473 -0.67547 -0.64061 -0.59518 -0.56830 -0.56297 -0.53738 -0.51977 -0.49533 -0.47649 -0.43195 -0.43146 -0.41975 -0.40462 -0.39708 -0.39204 -0.38281 -0.38056 -0.36846 -0.35370 -0.35259 -0.35001 -0.34194 -0.34061 -0.32521 -0.31913 -0.30899 -0.29597 -0.28815 -0.28120 -0.24838 -0.23216 -0.22480 -0.21152 -0.18025 -0.04676 -0.04298 -0.01161 0.00251 0.01910 0.05082 0.06391 0.08283 0.08861 0.10498 0.10631 0.10806 0.12221 0.14370 0.15356 0.15628 0.16000 0.16356 0.16643 0.16916 0.17494 0.18147 0.18304 0.18410 0.19582 0.19801 0.20682 0.22426 0.24915 0.25304 0.25933 0.26286 0.26731 0.27779 0.27815 0.28452 0.28940 0.29169 0.30191 0.30731 0.31027 0.32353 0.32658 0.33257 0.34113 0.35670 0.37642 0.38151 0.38842 0.39547 0.39895 0.40497 0.41771 0.43172 0.43480 0.43769 0.45829 0.47292 0.48669 0.49327 0.51259 0.53103 0.54315 0.56559 0.59422 0.60531 0.61193 0.62831 0.63244 0.64523 0.66495 0.69572 0.72526 0.75038 0.77079 0.81420 0.82185 0.84137 0.85770 0.86328 0.88048 0.91066 0.92275 0.92996 0.94544 0.94868 0.95953 0.98706 1.02390 1.04683 1.05182 1.06354 1.06641 1.07569 1.07951 1.08536 1.09260 1.11830 1.14459 1.16840 1.21223 1.24078 1.27751 1.32208 1.37013 1.40594 1.47023 1.68043 1.80114 5.13263 5.14274 5.21462 7.42098 22.27848 22.40011 22.49712 22.50921 22.53745 22.57194 22.62179 22.62488 22.62579 22.70582 22.77168 31.48419 41.52820 41.56613 191.66875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08716 -18.78965 -18.75920 -14.05426 -10.02684 -9.96398 -9.95864 -9.95664 -9.92724 -9.91778 -9.91345 -9.90612 -9.90545 -9.89541 -9.88942 -7.68858 -5.71149 -5.70677 -5.69844 -0.97045 -0.96566 -0.87638 -0.77792 -0.72889 -0.70941 -0.68473 -0.67547 -0.64061 -0.59518 -0.56830 -0.56297 -0.53738 -0.51977 -0.49533 -0.47649 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-0.00730 0.00174 0.01722 -0.00634 -0.11913 -0.00264 0.00051 -0.00109 -0.00217 -0.00027 -0.03509 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74106 1.22733 0.97797 1.00802 1.07537 0.85593 1.78926 1.79687 1.80910 0.21221 0.21155 0.20982 0.58250 0.67344 0.82805 0.35433 0.61098 0.94253 1.13234 0.85934 0.94520 0.90915 0.96686 1.15397 1.30631 0.16845 0.35319 0.46929 1.13253 0.85917 0.97494 0.85908 1.26944 1.03583 1.07138 0.41453 0.20907 0.39553 1.15912 0.83115 0.82269 0.73695 0.96256 0.98998 1.17212 0.08511 0.17557 0.46647 1.17436 0.81413 0.76252 0.31090 0.80445 0.94160 0.83248 -0.09243 -0.22203 0.19486 1.17445 0.81406 0.77535 0.29957 0.78118 0.93848 0.81563 -0.06100 -0.07752 0.19562 1.17433 0.81408 0.74436 0.56994 0.91211 0.91806 0.79651 0.12797 0.13476 0.26021 1.17435 0.81409 0.75184 0.54601 0.94209 0.91484 0.76746 0.07492 0.09981 0.23434 1.17431 0.81416 0.74652 0.52094 0.92433 0.90940 0.80419 0.06014 0.10004 0.27602 1.17435 0.81408 0.74900 0.56568 0.91142 0.93332 0.78142 0.03545 0.15939 0.24596 1.17442 0.81422 0.74752 0.60825 0.78868 0.82986 0.96147 0.03728 0.10752 0.17533 1.17456 0.81422 0.78441 0.41210 0.86319 0.85276 0.76101 0.13444 0.08589 0.19189 1.17422 0.81433 0.72527 0.69063 0.87209 0.91120 0.93589 0.13788 0.18766 0.23527 1.17438 0.81424 0.72407 0.76722 0.86049 0.86000 0.90617 0.16453 0.18076 0.14507 1.17426 0.81441 0.72780 0.65754 0.92080 0.92592 0.85753 0.21139 0.21611 0.11021 0.51543 0.26469 0.50704 0.19382 0.51633 0.23713 0.51123 0.23792 0.49297 0.18517 0.51467 0.27846 0.51468 0.27883 0.51039 0.23602 0.50300 0.20093 0.50766 0.28562 0.50835 0.25884 0.50833 0.25870 0.50848 0.24689 0.50926 0.26734 0.50829 0.27463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.093685 -0.264107 -0.221498 -0.401732 0.479154 0.344182 -0.452339 -0.319772 -0.330065 -0.370057 -0.244553 -0.074481 -0.684435 -0.596917 -0.615977 0.219887 0.299148 0.246544 0.250847 0.321856 0.206871 0.206484 0.253585 0.296074 0.206725 0.232810 0.232970 0.244629 0.223405 0.217076 0.00000 7.03363545e-01 1.10126154e+00 5.25096075e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7878 2.7991 0.1335 3.3240 -75.4870 -93.7313 -101.1016 5.8598 -1.4857 -1.5424 14.6196 -3.6247 -10.9949 5.8598 -1.4857 -1.5424 126.4170 -22.9415 84.4219 51.9747 0.2883 27.7691 41.6712 -12.8243 23.8608 -2.3614 -7313.2050 -548.5442 -312.5996 337.8159 -145.8785 124.7903 53.8325 -164.1557 72.2560 -1551.1977 -1482.3825 -153.8697 34.9208 -59.8254 47.8708 0 -1030.5475762 3.207E-9 1.194E-5 10.8693272,-2.6948568,-8.1744705,4.3565847,-1.1045476,-1.146769 C01 [X(C11H15N1O2S1)] 0.7033635 1.1012615 0.0525096 @ 0.000018788 -0.000021853 0.000010698 0.000003762 0.000013730 0.000001520 -0.000016992 0.000017648 -0.000010157 -0.000059637 -0.000008508 0.000006998 0.000011886 -0.000005900 -0.000007670 -0.000020953 0.000018833 -0.000009317 0.000005839 -0.000002150 0.000001858 0.000003308 0.000012155 0.000011246 0.000012577 0.000001216 0.000008767 0.000017404 -0.000019766 -0.000005034 0.000001649 -0.000006328 0.000000850 0.000044185 0.000024100 -0.000002774 -0.000010509 0.000012115 -0.000005344 -0.000016504 -0.000012453 -0.000006180 0.000008391 -0.000002859 -0.000012712 -0.000005650 -0.000004427 0.000003001 -0.000002803 -0.000002701 -0.000009178 -0.000008813 -0.000006512 0.000001633 -0.000006146 0.000006519 -0.000007892 0.000004205 0.000003730 0.000012928 -0.000001774 -0.000002168 0.000002438 0.000005697 -0.000006421 0.000004294 0.000006351 0.000012596 0.000008648 0.000002810 -0.000004840 0.000001933 0.000002812 -0.000006242 0.000001155 0.000002364 -0.000000932 -0.000006673 0.000002282 0.000004822 0.000000002 -0.000006856 0.000000032 -0.000000513 -0.000000196 -0.000007663 0.000001321 0.000002523 -0.000005771 0.000004152 210.18819999999994 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247687 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12219.inp" -scrdir="/scratch/" chk=000247687-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 000247687 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000034 0.087492 0.031080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.341071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.0436028658 188 432 188 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.340390 0.000000 2.779515 6.639933 0.000000 2.700599 5.667994 2.358905 0.000000 4.112357 4.238885 3.015936 1.429460 0.000000 6.946155 1.403773 5.376495 4.266578 2.838485 0.000000 5.055245 3.761950 4.408449 2.433390 1.416320 2.443133 0.000000 4.904287 3.695370 2.945179 2.507981 1.422162 2.455951 2.449480 0.000000 6.417131 2.499674 5.419110 3.741051 2.460557 1.417386 1.410697 2.839106 0.000000 6.287714 2.388274 4.300021 3.775282 2.444506 1.417066 2.810969 1.405132 2.449018 0.000000 9.242306 1.475807 7.838483 6.543017 5.155337 2.464460 4.310866 4.918836 2.901027 3.739914 0.000000 1.888643 6.627028 1.256670 1.381776 2.527012 5.263252 3.756641 3.060204 4.976836 4.461054 7.657369 0.000000 10.649431 2.410839 9.049719 7.953124 6.539183 3.730427 5.801283 6.104633 4.398869 4.789374 1.526241 8.993612 0.000000 1.894935 9.423649 2.949819 4.113548 5.373340 8.084025 6.545518 5.765941 7.813764 7.162967 10.497840 2.849855 11.810569 0.000000 2.859751 9.910442 3.613695 4.805610 5.987373 8.603055 7.142328 6.314586 8.370647 7.666660 10.993958 3.625348 12.277619 1.533853 0.000000 4.945202 4.659248 4.914323 2.644266 2.182495 3.433491 1.097676 3.446624 2.167595 3.908629 4.961621 4.024183 6.485683 6.627225 7.236931 0.000000 4.660495 4.562166 2.234625 2.756313 2.180007 3.446425 3.438216 1.091411 3.930512 2.174260 5.879734 2.776787 6.962511 5.177644 5.702194 4.348777 0.000000 7.200380 2.796274 6.445108 4.597666 3.441766 2.195520 2.164620 3.932458 1.093553 3.450600 2.601207 5.904517 4.117085 8.708403 9.260949 2.475126 5.023826 0.000000 7.033572 2.565393 4.751894 4.677335 3.442202 2.164244 3.905084 2.176104 3.431481 1.094281 4.037916 5.157009 4.777637 7.692147 8.147625 5.002697 2.517274 4.346587 0.000000 2.632743 6.166701 3.223152 1.023793 2.089570 4.772210 2.552197 3.391290 3.960599 4.533969 6.855103 2.050588 8.329261 4.353283 5.044393 2.313518 3.762267 4.629655 5.513530 0.000000 9.149112 2.121282 7.945735 6.489455 5.164340 2.750035 4.192871 5.109084 2.845137 4.071011 1.110009 7.661889 2.188929 10.507859 11.134017 4.712569 6.110137 2.357957 4.503897 6.708019 0.000000 9.157510 2.121664 7.939931 6.482174 5.158062 2.746973 4.185036 5.105327 2.837798 4.069357 1.110047 7.658773 2.188595 10.476667 10.863004 4.704111 6.106765 2.349409 4.504510 6.696500 1.802365 0.000000 2.423826 10.314985 3.893487 4.911251 6.220503 8.964547 7.331639 6.678674 8.633732 8.076717 11.358444 3.720309 12.691502 1.102271 2.208085 7.325277 6.110907 9.492077 8.619880 5.026115 11.294327 11.361525 0.000000 2.427846 8.962833 2.345963 4.036930 5.121327 7.676058 6.409490 5.271491 7.578017 6.632662 10.126998 2.668353 11.369460 1.103459 2.193371 6.657488 4.544914 8.541570 7.048616 4.504829 10.157973 10.206127 1.802657 0.000000 11.408557 3.383929 9.970669 8.710301 7.325890 4.599082 6.437768 7.032584 5.029672 5.769983 2.170575 9.825654 1.105228 12.663420 13.136244 6.988466 7.941545 4.527628 5.842376 8.989651 2.534502 2.534924 13.526227 12.273141 0.000000 10.884307 2.663538 9.143365 8.208533 6.792757 3.998552 6.177483 6.232749 4.818504 4.887117 2.175614 9.176666 1.103269 11.941018 12.286437 6.925703 7.012841 4.661048 4.731746 8.648394 3.105533 2.533040 12.876346 11.487204 1.792683 0.000000 10.877165 2.662395 9.147720 8.214121 6.797290 4.000197 6.182954 6.235131 4.823016 4.887590 2.175782 9.178903 1.103271 11.967773 12.524435 6.931903 7.014871 4.665995 4.729786 8.657384 2.534570 3.105424 12.817184 11.444179 1.792745 1.788668 0.000000 3.077688 9.155589 3.175247 4.399719 5.424343 7.890964 6.593435 5.645639 7.738620 6.938714 10.258118 3.304910 11.500337 2.182819 1.103325 6.784740 5.035700 8.647977 7.383321 4.756216 10.485379 10.095992 3.117410 2.518079 12.370996 11.440930 11.782875 0.000000 3.062773 10.456912 4.435206 5.189503 6.447311 9.123179 7.463471 6.957661 8.745445 8.308423 11.446316 4.184720 12.780647 2.196057 1.103936 7.409155 6.469657 9.556094 8.877316 5.224749 11.563934 11.227449 2.576625 3.116617 13.585073 12.804124 13.097660 1.790821 0.000000 3.839976 10.689320 4.266690 5.770450 6.890016 9.420757 8.109588 7.065434 9.294445 8.389596 11.839282 4.511776 13.071344 2.174722 1.107296 8.268450 6.336397 10.222522 8.764140 6.084768 12.011511 11.749157 2.554110 2.556641 13.968158 13.040183 13.274690 1.788278 1.790507 0.000000 C11H15NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:13,15,11,14,7,8,9,10,5,6,12,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30SOO1NC3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s1s3s4;s11;s1;s14;s7;s8;s9;s10;s4;s11;s11;s14;s14;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2355211 0.1594453 0.1520635 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= 7750 NPrTT= 38585 LenC2= 6468 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.19840354935 -1029.85491071946 0.343492829895 -1030.36277610735 -0.507865387890 -1030.47877837772 -0.116002270372 -1030.53879865981 -0.060020282094 -1030.54664830581 -0.007849645997 -1030.54751540639 -0.000867100586 -1030.54762367394 -0.000108267546 -1030.54763677904 -0.000013105097 -1030.54763871253 -0.000001933489 -1030.54757352199 0.000065190533 -1030.54757310118 0.000000420811 -1030.54757372815 -0.000000626965 -1030.54757380674 -0.000000078596 -1030.54757384888 -0.000000042142 -1030.54757384983 -0.000000000949 -1030.54757384994 -0.000000000103 -1030.54757384994 -0.000000000003 -1030.54757385 18 1.026345045287e+03 -4.452676674708e+03 1.379740452705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208797. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 5.04D+02 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.43D+02 2.60D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 7.43D-01 7.64D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.42D-04 1.68D-03. 60 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 3.06D-08 2.67D-05. 9 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 2.79D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.10D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.43D-15 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.853 1.975 139.792 3.088 5.119 82.176 421.605 -5.504 314.726 10.794 21.236 124.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283S 2018-01-25T20:14:31.000+01:00 -88.08714 -18.78965 -18.75920 -14.05426 -10.02685 -9.96399 -9.95864 -9.95664 -9.92723 -9.91779 -9.91347 -9.90613 -9.90546 -9.89541 -9.88942 -7.68857 -5.71148 -5.70675 -5.69842 -0.97045 -0.96566 -0.87638 -0.77792 -0.72889 -0.70941 -0.68473 -0.67547 -0.64061 -0.59518 -0.56830 -0.56298 -0.53738 -0.51978 -0.49533 -0.47649 -0.43195 -0.43145 -0.41976 -0.40462 -0.39708 -0.39204 -0.38281 -0.38056 -0.36846 -0.35370 -0.35259 -0.35001 -0.34194 -0.34061 -0.32521 -0.31913 -0.30899 -0.29597 -0.28815 -0.28120 -0.24839 -0.23217 -0.22480 -0.21151 -0.18024 -0.04676 -0.04299 -0.01161 0.00250 0.01910 0.05081 0.06391 0.08282 0.08861 0.10498 0.10631 0.10804 0.12220 0.14369 0.15355 0.15629 0.16000 0.16355 0.16642 0.16916 0.17493 0.18147 0.18303 0.18409 0.19580 0.19801 0.20676 0.22421 0.24911 0.25299 0.25932 0.26285 0.26730 0.27777 0.27814 0.28451 0.28939 0.29167 0.30189 0.30729 0.31027 0.32347 0.32654 0.33254 0.34113 0.35672 0.37640 0.38147 0.38842 0.39545 0.39893 0.40494 0.41766 0.43173 0.43481 0.43773 0.45828 0.47292 0.48668 0.49334 0.51260 0.53103 0.54318 0.56559 0.59421 0.60535 0.61193 0.62833 0.63242 0.64525 0.66493 0.69574 0.72528 0.75037 0.77080 0.81421 0.82183 0.84133 0.85774 0.86329 0.88051 0.91066 0.92275 0.92995 0.94543 0.94865 0.95951 0.98704 1.02389 1.04680 1.05181 1.06354 1.06641 1.07569 1.07950 1.08536 1.09260 1.11830 1.14458 1.16836 1.21220 1.24076 1.27752 1.32207 1.37011 1.40593 1.47024 1.68042 1.80115 5.13263 5.14275 5.21465 7.42100 22.27847 22.40010 22.49713 22.50921 22.53744 22.57193 22.62178 22.62488 22.62580 22.70581 22.77167 31.48419 41.52819 41.56612 191.66877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.093743 -0.264136 -0.221405 -0.401552 0.478922 0.344206 -0.452234 -0.319767 -0.330142 -0.369967 -0.244521 -0.074710 -0.684417 -0.596959 -0.615982 0.219886 0.299180 0.246579 0.250833 0.321827 0.206864 0.206479 0.253586 0.296079 0.206720 0.232801 0.232962 0.244630 0.223407 0.217091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N C C C C C C C C C C C 0.093743 -0.264136 -0.221405 -0.079725 0.478922 0.344206 -0.232348 -0.020587 -0.083563 -0.119134 0.168822 -0.074710 -0.011935 -0.047295 0.069145 0.00000 6.72515069e-01 1.07006139e+00 3.36078277e-01 2.80853484e+02 1.97538347e+00 1.39792323e+02 3.08835714e+00 5.11934674e+00 8.21760039e+01 -19.6920 -6.9287 -0.0025 -0.0012 -0.0008 5.9671 16.5242 26.3021 33.6744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1470 26.1585 33.6436 59.1194 77.6072 81.9066 113.4167 143.5701 175.3848 201.7191 204.9551 242.2921 263.8585 304.2228 330.7010 364.8309 369.6262 414.0649 416.2769 450.9283 519.2604 558.2153 607.1660 615.5560 623.1212 629.4784 718.2927 731.2600 758.9912 797.8268 802.0895 829.7103 848.0996 850.8682 903.0067 920.2783 978.3433 982.0923 999.6074 1037.9648 1059.4134 1069.7061 1114.8788 1116.2203 1130.1392 1136.4653 1184.2014 1219.1331 1257.0332 1262.0841 1264.0012 1285.9362 1307.6568 1360.1840 1375.3610 1391.0334 1399.4983 1425.6465 1434.3448 1460.6370 1464.3875 1476.6511 1477.2107 1487.1526 1500.3461 1508.8507 1593.4622 1630.2074 1650.6314 2949.9127 2982.3349 2997.3059 3007.3009 3029.5847 3076.0953 3089.9689 3094.6651 3106.2976 3115.6433 3116.1998 3161.8197 3167.4535 3194.8181 3515.3751 2.9691 3.1314 4.9099 7.4096 4.1071 3.9624 1.8017 2.9449 5.3243 1.8015 5.6563 1.2041 1.7123 3.7464 4.0022 5.6352 4.9785 3.0562 5.0222 7.1011 2.4107 6.0930 8.2700 3.4795 1.4486 7.0658 3.6493 4.6130 1.1894 1.3415 6.3240 1.1127 1.4988 6.3368 3.2960 1.3804 1.3141 1.7608 2.8091 2.8350 1.3795 2.1750 2.6558 2.3906 1.4950 1.4416 1.2726 2.3006 1.2361 1.1532 2.5192 1.1970 1.3443 2.0362 2.1679 1.2079 1.2882 3.9635 1.0919 1.0400 1.0402 1.0865 1.0466 1.1791 1.7961 2.2036 5.4183 6.3789 6.9447 1.0552 1.0371 1.0362 1.1075 1.0595 1.0960 1.1023 1.0989 1.1013 1.0899 1.1054 1.0904 1.0933 1.0954 1.0765 0.0001 0.0013 0.0033 0.0153 0.0146 0.0157 0.0137 0.0358 0.0965 0.0432 0.1400 0.0416 0.0702 0.2043 0.2579 0.4419 0.4007 0.3087 0.5127 0.8507 0.3830 1.1186 1.7963 0.7768 0.3314 1.6496 1.1093 1.4534 0.4037 0.5031 2.3971 0.4513 0.6352 2.7030 1.5835 0.6888 0.7411 1.0006 1.6538 1.7996 0.9122 1.4664 1.9449 1.7549 1.1250 1.0970 1.0515 2.0146 1.1508 1.0823 2.3714 1.1662 1.3544 2.2195 2.4161 1.3771 1.4865 4.7463 1.3236 1.3072 1.3142 1.3958 1.3456 1.5364 2.3821 2.9558 8.1059 9.9881 11.1482 5.4103 5.4347 5.4846 5.9011 5.7293 6.1105 6.2010 6.2006 6.2611 6.2333 6.3241 6.4225 6.4625 6.5873 7.8377 0.6759 2.5170 0.0348 1.4491 2.8911 2.8024 4.1455 0.0378 0.1510 12.5285 0.9064 0.6821 7.1981 2.3509 2.4320 4.4583 3.7875 0.0433 9.8238 8.3853 34.5309 43.8120 4.7370 19.1624 63.4509 1.2954 0.0143 1.6092 9.8811 47.6360 72.9501 0.2036 67.7805 46.4940 47.1367 1.8246 1.1208 43.4137 2.3150 88.1382 4.5538 9.0291 216.2085 34.7843 36.4519 4.4861 79.7735 326.1061 6.2412 0.2243 7.8077 13.3925 7.8088 24.1734 129.3113 16.3233 61.4569 10.3333 24.1013 11.9034 14.1417 60.7852 8.3360 74.5675 5.2455 572.7510 56.6072 4.9861 183.2967 45.0542 34.9387 28.5313 39.6381 20.3895 34.8378 8.6541 29.8322 34.4053 21.3656 16.3042 4.6740 13.9092 3.0196 20.9270 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 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