Gaussian 09 GINC-KIMIK2035 CBGUSER 000116017 EM64L-G09RevD.01 29-Aug-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 304.2364999999998 0 1 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4469.inp" -scrdir="/scratch/" chk=000116017.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 000116017 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 20 21 21 21 22 8 11 17 6 6 22 9 15 22 30 9 13 12 12 14 17 15 16 23 14 24 25 18 19 26 21 20 27 20 28 29 31 32 33 34 1.7913 1.7852 1.2472 1.2527 1.2528 1.2231 1.4241 1.3987 1.3893 1.0175 1.3947 1.3948 1.3949 1.3949 1.3948 1.4543 1.3974 1.3973 1.0875 1.395 1.0873 1.0855 1.3949 1.395 1.0874 1.5249 1.3948 1.0803 1.3947 1.0861 1.0863 1.0947 1.093 1.093 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 4 15 15 22 1 1 9 6 6 8 12 12 14 1 1 15 9 9 10 8 8 14 10 10 13 7 7 11 11 11 19 2 2 10 15 15 20 16 16 20 18 18 19 17 17 17 31 31 32 5 5 7 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 11 4 9 9 22 30 30 9 13 13 8 12 12 14 17 17 15 16 16 10 23 23 14 24 24 13 25 25 11 18 18 19 26 26 10 21 21 20 27 27 20 28 28 19 29 29 31 32 33 32 33 33 7 34 34 100.9815 122.3617 118.8221 118.8161 127.8787 115.5938 116.5276 122.2371 117.7619 120.001 121.9267 118.0686 120.0046 120.0036 119.9859 120.0106 122.1497 118.2123 119.6378 119.9944 121.0788 118.9267 120.0025 121.5665 118.4289 119.9939 122.3943 117.6116 121.5639 118.2583 120.1778 120.188 121.4323 118.3779 121.4562 118.2715 120.2722 119.9945 124.7788 115.2266 119.9878 120.0144 119.9977 120.0141 120.0776 119.9083 109.078 110.235 110.2378 107.966 107.9848 111.2584 129.7354 120.7938 109.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 8 8 3 3 4 4 22 22 30 30 15 15 30 30 1 1 13 13 1 1 9 9 6 6 8 8 14 14 17 17 12 12 17 17 12 12 14 14 1 1 16 16 1 1 15 15 8 8 24 24 7 7 11 11 11 11 26 26 2 2 2 10 10 10 15 15 27 27 16 16 28 28 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 8 8 11 11 9 9 9 9 15 15 15 15 22 22 22 22 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 9 13 15 16 8 12 8 12 11 18 11 18 5 34 5 34 6 12 6 12 14 24 14 24 10 23 10 23 9 23 9 23 13 25 13 25 2 21 2 21 7 18 7 18 19 26 19 26 10 25 10 25 20 27 20 27 20 28 20 28 31 32 33 31 32 33 19 29 19 29 18 29 18 29 -120.03 60.0021 -119.8495 59.9954 -179.9823 0.0054 -0.0109 179.9769 179.997 0.059 0.0513 -179.8866 0.0093 -179.9708 179.9545 -0.0256 0.0239 -179.9636 179.991 0.0036 179.9755 0.5127 0.0068 -179.456 -179.9915 0.0199 -0.0036 -179.9921 -0.0068 179.982 -179.9684 0.0204 0.0172 179.8931 179.9788 -0.1453 -0.0576 179.9711 179.9807 0.0095 -0.0798 179.8569 -179.9225 0.0142 -179.8565 0.6316 -0.0076 -179.5196 -0.0172 -179.8989 179.4623 -0.4194 179.9183 -0.0429 -0.0205 -179.9817 0.0072 -179.9056 179.534 -0.3788 0.0864 118.4677 -118.3194 -179.9414 -61.5602 61.6528 0.0201 179.9969 179.9849 -0.0383 -0.0135 -179.9904 179.8993 -0.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10916 LenP2D= 34433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00437 0.00753 0.00969 0.01371 0.01455 0.01613 0.01790 0.01833 0.01851 0.01926 0.01942 0.01978 0.02017 0.02113 0.02132 0.02145 0.02147 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02168 0.02374 0.03327 0.05210 0.07016 0.07263 0.09639 0.15117 0.15958 0.15994 0.15997 0.16000 0.16000 0.16001 0.16002 0.16008 0.16038 0.16075 0.16219 0.21932 0.22007 0.22383 0.22583 0.22920 0.23363 0.23514 0.23942 0.24544 0.24803 0.24971 0.25002 0.25064 0.25126 0.25784 0.26587 0.26942 0.29885 0.33199 0.33878 0.34107 0.34459 0.34471 0.34605 0.35089 0.35116 0.35244 0.35271 0.35343 0.36055 0.36305 0.37430 0.40369 0.41367 0.42327 0.42401 0.43322 0.44748 0.45006 0.46023 0.46272 0.46329 0.46422 0.46460 0.46549 0.46839 0.47329 0.49574 0.72454 0.80716 0.83387 0.85351 0.92863 RFO step: Lambda=-8.10662540D-06. 1 2 3 0.00237274 0.00000731 0.00000000 0.00000533 0.00000069 0.00000069 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 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.48955 3.51703 2.38899 2.43449 2.45373 2.38072 2.79672 2.67971 2.63196 1.94371 2.70214 2.68076 2.66235 2.66654 2.68605 2.84871 2.70191 2.66576 2.06865 2.65409 2.06643 2.06874 2.68908 2.66975 2.06896 2.87782 2.66476 2.06314 2.67209 2.06809 2.07029 2.07919 2.09044 2.09065 2.10385 1.75725 2.15765 2.07386 2.05167 2.24572 2.00370 2.03358 2.13705 2.10535 2.04073 2.12394 2.03590 2.12334 2.06350 2.06928 2.15040 2.10478 2.07008 2.10412 2.10567 2.08765 2.08987 2.12125 2.07688 2.08502 2.11186 2.10122 2.07011 2.07007 2.13781 2.07530 2.09933 2.07790 2.10595 2.09717 2.11515 2.07084 2.09043 2.07326 2.11950 2.08085 2.09546 2.10686 2.11600 2.07451 2.09265 1.90265 1.93943 1.93932 1.90388 1.90291 1.87499 2.20554 2.14103 1.93656 -3.12727 0.00319 -1.58367 1.65573 3.11464 -0.02824 -0.03016 3.11015 3.06706 -0.07681 -0.09628 3.04303 -0.02057 3.13285 -3.14010 0.01332 -0.00877 3.13417 -3.13962 0.00333 -3.13555 -0.00240 -0.00450 3.12866 -3.13923 0.00056 0.00107 3.14086 -0.00432 3.13908 3.13595 -0.00384 0.00317 -3.13714 -3.13704 0.00584 -0.00269 3.13166 3.13751 -0.01133 0.06920 -3.07019 3.11108 -0.02832 3.06792 -0.07513 0.02409 -3.11895 0.00132 -3.14153 -3.13180 0.00854 -3.12500 0.01760 0.01430 -3.12628 -0.00556 3.14148 3.13751 0.00137 0.00358 2.10243 -2.09399 -3.13069 -1.03185 1.05492 0.00393 3.13772 -3.13870 -0.00491 -0.00849 3.14099 3.12762 -0.00609 -0.00008 -0.00017 -0.00032 -0.00047 -0.00099 -0.00030 -0.00015 -0.00025 -0.00027 -0.00002 -0.00030 0.00000 0.00004 -0.00003 -0.00005 -0.00003 0.00000 0.00007 -0.00012 0.00006 -0.00005 -0.00007 0.00014 0.00000 -0.00004 0.00005 -0.00008 0.00000 0.00001 -0.00002 -0.00003 -0.00013 -0.00004 -0.00001 -0.00005 0.00021 0.00006 0.00003 -0.00009 -0.00020 0.00003 0.00017 -0.00056 0.00050 0.00006 -0.00022 0.00001 0.00022 0.00001 0.00007 -0.00008 -0.00014 0.00017 -0.00003 -0.00022 0.00015 0.00007 -0.00023 0.00015 0.00008 0.00016 -0.00010 -0.00006 0.00050 -0.00047 -0.00003 0.00001 0.00005 -0.00006 -0.00002 -0.00005 0.00006 0.00004 0.00004 -0.00008 0.00003 0.00002 -0.00005 -0.00003 0.00005 -0.00003 0.00012 -0.00010 0.00008 -0.00004 -0.00009 0.00003 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 -0.00003 0.00007 0.00005 0.00010 0.00010 0.00001 0.00001 0.00037 -0.00041 0.00047 -0.00031 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00006 0.00002 0.00007 0.00002 0.00006 0.00001 0.00005 0.00004 0.00000 0.00006 0.00002 -0.00007 -0.00009 -0.00009 -0.00011 -0.00014 0.00012 -0.00012 0.00014 -0.00007 -0.00006 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00004 0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00014 0.00011 0.00013 -0.00012 -0.00015 -0.00013 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 -0.00028 -0.00038 0.00001 -0.00015 -0.00040 -0.00007 0.00004 0.00002 0.00003 0.00004 0.00013 -0.00006 0.00005 0.00015 -0.00013 -0.00013 -0.00012 0.00000 -0.00004 0.00012 -0.00003 0.00002 0.00023 -0.00003 0.00000 0.00011 -0.00002 -0.00003 0.00012 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00017 0.00033 -0.00018 -0.00015 0.00054 -0.00028 -0.00033 -0.00040 0.00037 0.00003 -0.00002 -0.00005 0.00007 0.00001 0.00008 -0.00009 -0.00047 0.00049 0.00003 -0.00013 0.00020 -0.00007 -0.00014 0.00023 -0.00009 0.00015 -0.00004 -0.00011 -0.00005 0.00009 -0.00004 0.00005 0.00002 -0.00007 0.00002 -0.00009 0.00008 0.00000 0.00024 -0.00024 -0.00003 0.00005 -0.00003 -0.00002 0.00012 -0.00009 -0.00012 -0.00001 0.00014 -0.00013 -0.00009 0.00021 0.00035 -0.00018 -0.00015 0.00619 0.00644 -0.00520 -0.00578 -0.01132 -0.01091 -0.01130 -0.01089 0.00467 0.00501 0.00119 0.00153 0.00234 -0.00624 0.00586 -0.00271 0.00172 0.00129 0.00147 0.00104 -0.00152 -0.00122 -0.00128 -0.00098 -0.00048 0.00008 -0.00007 0.00049 -0.00070 -0.00126 -0.00003 -0.00059 0.00047 0.00015 -0.00024 -0.00056 -0.00302 0.00295 -0.00231 0.00365 -0.00048 -0.00080 0.00014 -0.00018 0.00068 0.00056 0.00013 0.00001 0.00055 0.00086 0.00025 0.00056 -0.00023 -0.00061 0.00011 -0.00027 0.00000 -0.00014 0.00013 -0.00001 0.00240 0.00215 0.00250 -0.00363 -0.00388 -0.00353 0.00002 0.00000 0.00041 0.00040 -0.00008 -0.00006 0.00007 0.00008 0.00018 0.00019 -0.00027 -0.00014 -0.00026 -0.00011 -0.00011 -0.00039 -0.00042 -0.00008 -0.00040 0.00006 -0.00006 -0.00024 0.00007 0.00013 0.00019 0.00009 -0.00013 -0.00012 -0.00002 -0.00015 -0.00015 0.00001 -0.00007 -0.00006 -0.00013 0.00006 -0.00016 -0.00005 -0.00006 -0.00022 -0.00004 -0.00005 -0.00015 0.00034 -0.00044 -0.00001 0.00045 -0.00146 0.00047 0.00101 -0.00016 0.00009 0.00007 0.00019 -0.00052 0.00033 0.00005 0.00002 -0.00006 0.00029 -0.00008 -0.00010 -0.00031 0.00012 0.00018 -0.00036 0.00004 0.00032 0.00023 -0.00026 0.00003 0.00144 -0.00144 -0.00001 -0.00004 0.00017 -0.00012 -0.00007 0.00003 0.00006 0.00012 -0.00024 0.00013 0.00011 0.00001 -0.00012 -0.00006 0.00004 0.00002 0.00057 -0.00020 -0.00001 -0.00005 -0.00016 -0.00016 -0.00064 0.00016 0.00050 -0.00611 -0.00644 0.00844 0.00710 0.01320 0.01241 0.01388 0.01309 -0.00199 -0.00252 -0.00019 -0.00072 0.00298 0.00046 0.00115 -0.00136 -0.00370 -0.00287 -0.00338 -0.00255 0.00243 0.00343 0.00211 0.00311 0.00138 0.00164 0.00059 0.00085 0.00185 0.00159 0.00152 0.00126 -0.00229 -0.00251 -0.00194 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2.09062 2.10374 1.75741 2.15754 2.07367 2.05197 2.24481 2.00390 2.03426 2.13648 2.10581 2.04084 2.12411 2.03532 2.12375 2.06356 2.06938 2.15025 2.10460 2.07049 2.10406 2.10523 2.08798 2.08998 2.12076 2.07716 2.08525 2.11224 2.10092 2.07003 2.07146 2.13646 2.07526 2.09934 2.07808 2.10576 2.09712 2.11509 2.07098 2.09055 2.07325 2.11939 2.08094 2.09552 2.10672 2.11592 2.07466 2.09258 1.90310 1.93921 1.93945 1.90370 1.90266 1.87505 2.20526 2.14101 1.93691 -3.12719 0.00319 -1.58043 1.65704 3.11652 -0.02674 -0.02758 3.11235 3.06974 -0.07432 -0.09528 3.04385 -0.01526 3.12707 -3.13308 0.00925 -0.01075 3.13259 -3.14152 0.00182 -3.13464 -0.00018 -0.00367 3.13079 -3.13833 0.00227 0.00160 -3.14098 -0.00317 3.13941 3.13744 -0.00316 0.00135 -3.13950 -3.13922 0.00312 -0.00712 3.13620 3.13344 -0.00642 0.06785 -3.07136 3.11171 -0.02750 3.06898 -0.07444 0.02323 -3.12018 0.00215 -3.14017 -3.13227 0.00859 -3.12510 0.01615 0.01402 -3.12791 -0.00520 3.14089 3.13824 0.00115 0.00805 2.10683 -2.08958 -3.13529 -1.03651 1.05027 0.00372 3.13746 -3.13752 -0.00378 -0.00831 3.14121 3.12875 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000992 0.000162 0.008069 0.002373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144972e-05 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 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 20 21 21 21 22 8 11 17 6 6 22 9 15 22 30 9 13 12 12 14 17 15 16 23 14 24 25 18 19 26 21 20 27 20 28 29 31 32 33 34 1.8466 1.8611 1.2642 1.2883 1.2985 1.2598 1.48 1.418 1.3928 1.0286 1.4299 1.4186 1.4089 1.4111 1.4214 1.5075 1.4298 1.4107 1.0947 1.4045 1.0935 1.0947 1.423 1.4128 1.0948 1.5229 1.4101 1.0918 1.414 1.0944 1.0956 1.1003 1.1062 1.1063 1.1133 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 3 3 4 15 15 22 1 1 9 6 6 8 12 12 14 1 1 15 9 9 10 8 8 14 10 10 13 7 7 11 11 11 19 2 2 10 15 15 20 16 16 20 18 18 19 17 17 17 31 31 32 5 5 7 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 11 4 9 9 22 30 30 9 13 13 8 12 12 14 17 17 15 16 16 10 23 23 14 24 24 13 25 25 11 18 18 19 26 26 10 21 21 20 27 27 20 28 28 19 29 29 31 32 33 32 33 33 7 34 34 100.6828 123.6242 118.8233 117.5523 128.6705 114.8034 116.5154 122.4441 120.6278 116.9252 121.6931 116.6482 121.6587 118.2301 118.561 123.2088 120.5949 118.6071 120.5574 120.6457 119.6137 119.7405 121.5388 118.9967 119.4627 121.0007 120.3908 118.6085 118.6062 122.4876 118.9061 120.283 119.0548 120.6622 120.159 121.1892 118.6505 119.7728 118.7889 121.4383 119.2241 120.0609 120.7143 121.238 118.8605 119.9001 109.0137 111.1212 111.1151 109.0844 109.0285 107.4291 126.3681 122.6717 110.9566 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 8 8 3 3 4 4 22 22 30 30 15 15 30 30 1 1 13 13 1 1 9 9 6 6 8 8 14 14 17 17 12 12 17 17 12 12 14 14 1 1 16 16 1 1 15 15 8 8 24 24 7 7 11 11 11 11 26 26 2 2 2 10 10 10 15 15 27 27 16 16 28 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 8 8 11 11 9 9 9 9 15 15 15 15 22 22 22 22 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 9 13 15 16 8 12 8 12 11 18 11 18 5 34 5 34 6 12 6 12 14 24 14 24 10 23 10 23 9 23 9 23 13 25 13 25 2 21 2 21 7 18 7 18 19 26 19 26 10 25 10 25 20 27 20 27 20 28 20 28 31 32 33 31 32 33 19 29 19 29 18 29 18 -179.1791 0.1828 -90.7378 94.8661 178.4559 -1.6179 -1.7278 178.1984 175.7297 -4.4011 -5.5165 174.3527 -1.1788 179.4989 -179.9145 0.7631 -0.5027 179.5747 -179.8869 0.1906 -179.6537 -0.1372 -0.2576 179.2588 -179.8648 0.0319 0.0615 -180.0418 -0.2477 179.8558 179.6767 -0.2198 0.1817 -179.7449 -179.7389 0.3345 -0.1543 179.4307 179.7661 -0.649 3.9651 -175.9089 178.2515 -1.6224 175.7787 -4.3046 1.3804 -178.7029 0.0756 -179.9965 -179.4386 0.4893 -179.0495 1.0084 0.8193 -179.1228 -0.3186 179.9937 179.766 0.0783 0.2051 120.4601 -119.9767 -179.3754 -59.1204 60.4427 0.2254 179.7781 -179.8341 -0.2814 -0.4864 179.9655 179.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780093 0.000000 4.370265 4.847628 0.000000 2.612273 6.281862 2.195159 0.000000 5.436706 10.919886 9.738162 7.952392 0.000000 3.118448 5.064803 1.252692 1.252781 8.495526 0.000000 3.096069 9.005959 7.441181 5.645656 2.366155 6.190498 0.000000 1.791334 5.008955 3.585024 2.766850 6.501162 2.464545 4.285912 0.000000 2.796317 4.199697 2.305952 2.305955 7.856144 1.424113 5.617029 1.394687 0.000000 4.580210 2.358680 4.082485 4.719755 8.591380 3.702081 6.651038 2.789709 2.416006 0.000000 1.785166 7.434115 5.494596 3.858967 4.418922 4.304622 2.440357 2.759350 3.847046 5.205054 0.000000 4.087145 2.805993 2.687691 3.553518 8.803122 2.417307 6.669813 2.415935 1.394930 1.394912 4.953800 0.000000 2.735332 4.772785 4.721719 4.159720 6.211451 3.733009 4.256625 1.394812 2.415788 2.415935 3.188445 2.789675 0.000000 4.045725 3.607736 4.919602 4.961326 7.372689 4.213300 5.572583 2.416069 2.789723 1.394777 4.461621 2.415985 1.394990 0.000000 2.791890 8.464191 6.851363 5.148450 3.034351 5.638230 1.398669 3.847141 5.087522 6.166914 1.397442 6.123694 3.915553 5.191089 0.000000 2.738174 7.225203 5.311606 3.979583 5.362039 4.283519 3.707478 3.195315 3.925525 5.209739 1.397280 4.886343 3.670795 4.684068 2.415872 0.000000 6.034378 1.247163 4.982411 6.005666 9.819958 4.884040 7.993419 4.244001 3.746607 1.454293 6.589207 2.467487 3.746761 2.467677 7.504173 6.491269 0.000000 4.083810 9.213607 7.850803 6.245285 2.854873 6.693404 2.397800 4.953944 6.125381 6.997760 2.420409 7.052357 4.875901 5.999017 1.394907 2.789631 8.238521 0.000000 4.047370 8.090138 6.550362 5.323048 5.262662 5.600078 4.188028 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22733 0.97826 1.00583 1.08342 0.86629 1.78938 1.80655 1.80079 0.21188 0.20910 0.21031 0.59076 0.81083 0.73359 0.25902 0.71027 0.60457 1.13252 0.85916 0.97643 0.86460 1.12067 1.30256 0.95008 0.26049 0.39940 0.33822 1.13268 0.85887 0.98664 0.92055 0.99654 1.28167 1.04146 0.22919 0.38586 0.35018 1.13270 0.85882 0.98844 0.92579 1.02445 1.25298 1.03988 0.22189 0.36632 0.35445 1.13248 0.85923 0.97491 0.84398 1.08988 1.03967 1.26883 0.29386 0.34625 0.36497 1.15951 0.83050 0.89584 0.58895 0.96577 1.02463 0.98654 0.06440 0.18324 0.29041 1.15913 0.83110 0.82771 0.72259 1.03675 1.11084 0.98724 0.21714 0.37395 0.14032 1.17435 0.81385 0.74208 0.63296 0.87946 0.93822 0.79114 -0.00450 0.23288 0.23268 1.17424 0.81379 0.76207 0.33693 0.96016 0.80835 0.86562 -0.31152 -0.02495 0.17650 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AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.930890 0.000000 4.499129 4.819751 0.000000 2.663272 6.344606 2.279963 0.000000 5.429829 9.599868 8.851048 7.437931 0.000000 3.212069 5.080518 1.288278 1.298458 7.738328 0.000000 3.078322 8.106283 6.699419 5.135218 2.368097 5.515825 0.000000 1.846588 5.116403 3.692587 2.832786 5.888466 2.541362 3.736970 0.000000 2.878824 4.229759 2.385021 2.377823 6.998425 1.479961 4.880921 1.429913 0.000000 4.725102 2.405323 4.147069 4.823630 7.499464 3.772241 5.874426 2.878623 2.450037 0.000000 1.861132 7.762931 6.221334 4.521825 4.434226 4.942044 2.448799 2.854443 4.238909 5.377450 0.000000 4.194014 2.821032 2.736262 3.628505 7.718277 2.458759 5.824026 2.478754 1.408855 1.411074 5.307677 0.000000 2.844543 4.864818 4.812374 4.245971 5.601442 3.806893 3.814441 1.418597 2.427789 2.459545 2.977092 2.812509 0.000000 4.163489 3.706993 4.994405 5.049990 6.471017 4.280315 4.956446 2.463605 2.801841 1.421397 4.358147 2.430831 1.404485 0.000000 2.866504 8.289340 7.040009 5.387663 3.027360 5.783324 1.418041 3.668322 5.026836 5.922847 1.429789 5.990799 3.555429 4.814543 0.000000 2.822745 8.321786 6.992603 5.350171 5.428903 5.747626 3.746257 3.673633 5.017827 5.957543 1.410660 5.998247 3.602467 4.868595 2.466799 0.000000 6.232045 1.264200 5.028857 6.130313 8.629521 4.963448 7.213792 4.385469 3.814954 1.507473 6.825944 2.509495 3.860078 2.576809 7.298267 7.341357 0.000000 4.182466 9.264048 8.403954 6.773534 2.946026 7.148255 2.490669 4.901559 6.300817 6.896479 2.456861 7.159095 4.511110 5.639994 1.422999 2.835197 8.178925 0.000000 4.149626 9.292497 8.358995 6.737936 5.383921 7.114501 4.267392 4.904061 6.290709 6.926477 2.448640 7.163343 4.550096 5.688396 2.850161 1.412769 8.218011 2.460892 0.000000 4.672861 9.713260 8.970021 7.335486 4.301711 7.707651 3.765513 5.397870 6.827508 7.333833 2.814534 7.662109 4.922233 6.018852 2.450759 2.438436 8.589730 1.410133 1.414010 0.000000 7.116154 2.431333 6.514437 7.427213 8.813784 6.335868 7.709391 5.312805 5.056211 2.606348 7.354780 3.887899 4.424185 3.019750 7.688994 7.748198 1.522879 8.345311 8.402485 8.670232 0.000000 4.430149 8.785609 7.671548 6.249233 1.259824 6.573593 1.392773 4.915031 5.939662 6.691322 3.783972 6.738765 4.851186 5.794743 2.533533 4.991996 7.898007 3.055966 5.274303 4.462507 8.275640 0.000000 5.048432 2.487602 2.366586 3.931106 8.648206 2.639781 6.758805 3.463430 2.169654 2.173015 6.316949 1.094680 3.907129 3.427925 7.011730 7.010704 2.700788 8.216886 8.213199 8.738781 4.214461 7.626152 0.000000 2.957875 5.828836 5.795499 4.928567 4.981320 4.702763 3.376882 2.170748 3.423286 3.444316 2.385038 3.905915 1.093509 2.163132 2.820376 2.887330 4.737641 3.560239 3.618272 3.889944 5.046729 4.408375 5.000557 0.000000 4.998658 4.070928 6.065789 6.121075 6.566887 5.375035 5.378246 3.441233 3.896354 2.189337 4.842633 3.430602 2.154858 1.094729 5.138233 5.210858 2.818732 5.719700 5.789279 6.010532 2.663182 6.080794 4.344804 2.466544 0.000000 2.914719 8.189854 6.679701 5.107783 6.460797 5.495493 4.612534 3.694397 4.874184 5.922239 2.165359 5.854787 3.793905 4.984639 3.451527 1.094849 7.288805 3.929931 2.184545 3.437666 7.786007 5.928365 6.799210 3.309077 5.414169 0.000000 5.036626 9.814426 9.115621 7.527732 2.214712 7.885660 2.721040 5.680663 7.031904 7.508249 3.441831 7.827985 5.234543 6.255427 2.171002 3.926898 8.720720 1.091769 3.455640 2.187789 8.804466 2.747329 8.871673 4.310934 6.250893 5.021570 0.000000 4.999027 9.878260 9.056754 7.483362 6.396672 7.845471 5.361605 5.698401 7.030628 7.572666 3.439488 7.850545 5.308126 6.347430 3.944507 2.177742 8.801454 3.452616 1.094388 2.185836 8.915406 6.352348 8.881576 4.408503 6.377457 2.519321 4.362757 0.000000 5.768159 10.576199 10.049348 8.430940 4.720308 8.792170 4.649192 6.448208 7.876249 8.229105 3.910068 8.651857 5.871490 6.869516 3.437344 3.433068 9.413301 2.163345 2.178095 1.095553 9.360225 5.130774 9.737450 4.803581 6.731323 4.348010 2.508537 2.519120 0.000000 2.491577 7.617751 5.786271 4.204999 3.240112 4.625291 1.028566 3.179619 4.157098 5.459821 2.556540 5.192989 3.596414 4.748477 2.071841 3.961505 6.840401 3.372721 4.768606 4.520912 7.524142 2.068057 6.053249 3.445415 5.357797 4.642105 3.728984 5.842646 5.486659 0.000000 8.148942 2.536362 7.130506 8.270682 9.801676 7.113137 8.755767 6.324722 5.931284 3.516482 8.447903 4.657804 5.504345 4.101048 8.777740 8.834006 2.149769 9.428826 9.483606 9.752617 1.100259 9.272583 4.769692 6.146727 3.754675 8.839928 9.861309 9.969198 10.420441 8.548308 0.000000 7.060905 3.162685 6.878538 7.609273 8.920855 6.590405 7.784185 5.329893 5.252248 2.899282 7.134640 4.223025 4.319035 2.982211 7.560830 7.331755 2.181045 8.108960 7.900037 8.258486 1.106214 8.446197 4.679350 4.807711 2.441215 7.311114 8.635949 8.300430 8.898546 7.674747 1.797270 0.000000 7.074347 3.160127 6.898556 7.612888 8.078784 6.602451 7.217541 5.340568 5.264117 2.908612 7.150967 4.234592 4.329396 2.991859 7.282004 7.642563 2.181053 7.861351 8.199161 8.288560 1.106326 7.629321 4.690530 4.820672 2.449313 7.835676 8.202680 8.783491 8.930902 7.123734 1.796737 1.783482 0.000000 4.742354 8.703777 7.415288 6.120003 2.083482 6.423428 2.070854 5.131852 5.936264 6.779927 4.503373 6.700154 5.236493 6.082075 3.431479 5.816875 7.934790 4.138279 6.256045 5.535451 8.422222 1.113308 7.477900 5.005688 6.462879 6.667816 3.855920 7.345799 6.236793 2.253347 9.365229 8.728127 7.771315 0.000000 0.3550908 0.1523493 0.1336634 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= 242 242 242 243 243 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10924 LenP2D= 34243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1385.26311912095 -1384.34369373009 0.919425390854 -1383.44440322488 0.899290505214 -1385.43936892731 -1.994965702437 -1385.62157869363 -0.182209766320 -1385.60230783561 0.019270858028 -1385.77172366018 -0.169415824571 -1385.82135239010 -0.049628729921 -1385.82307441550 -0.001722025401 -1385.82439345797 -0.001319042473 -1385.82454126318 -0.000147805213 -1385.82456345182 -0.000022188636 -1385.82456683940 -0.000003387584 -1385.82467664064 -0.000109801235 -1385.82467570271 0.000000937933 -1385.82467671030 -0.000001007598 -1385.82467685412 -0.000000143818 -1385.82467705352 -0.000000199397 -1385.82467705993 -0.000000006408 -1385.82467706024 -0.000000000318 -1385.82467706039 -0.000000000141 -1385.82467706038 0.000000000001 -1385.82467706 22 1.381853741871e+03 -6.937872554976e+03 2.327249401362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07955400e-01 1.94715172e+00 -2.25417184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018426100 -0.016649474 -0.028706866 -0.022495196 -0.018911502 0.005914689 -0.048340521 -0.017796710 0.014778112 0.035454027 -0.031852296 -0.012152918 0.034342964 0.020112823 0.031771241 -0.002539949 -0.002432937 -0.000935849 -0.000217439 0.000329574 -0.006305451 0.016679470 0.001981202 -0.000298296 -0.011774740 0.023477653 -0.001208014 0.004864348 0.000183600 -0.000944007 -0.007109805 0.006477898 0.009558820 -0.008910053 -0.004680424 0.002053180 -0.002537428 0.013080397 0.001519276 0.017734851 0.006351386 -0.003772412 0.016529233 0.008919081 -0.008509553 -0.004147192 -0.003947474 0.008528126 -0.016656277 0.026119164 0.003877296 0.012107518 0.005479340 0.026794530 -0.004955726 -0.002890528 0.013008333 0.001269592 0.000871807 0.003829333 -0.002445633 -0.005729974 0.000856877 -0.029154029 -0.016819365 -0.035315617 -0.003124379 -0.003164034 0.000733915 0.005950070 -0.001914563 -0.000940478 -0.003276333 0.005328678 0.000388626 -0.004645988 -0.003279562 -0.002709448 0.004008991 0.002622949 -0.012197249 -0.002496186 -0.001903107 0.005476342 0.004097465 0.002338733 0.003643631 -0.004152717 -0.001451371 -0.007027989 -0.003920117 -0.001183360 0.000986295 0.007412253 0.005881998 0.001869892 0.005554836 0.005823193 -0.005283405 -0.001532008 -0.000772796 -0.009280963 0.048340521 0.013247241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.86481181221 -1385.86686809985 -0.002056287646 -1385.86687856966 -0.000010469810 -1385.86686424195 0.000014327718 -1385.86688008669 -0.000015844746 -1385.86689066099 -0.000010574301 -1385.86699955905 -0.000108898053 -1385.86699979332 -0.000000234273 -1385.86699960069 0.000000192626 -1385.86699991100 -0.000000310307 -1385.86699994585 -0.000000034851 -1385.86699995054 -0.000000004688 -1385.86699995118 -0.000000000637 -1385.86699995123 -0.000000000056 -1385.86699995122 0.000000000010 -1385.86699995 15 1.380208193627e+03 -6.880287604442e+03 2.299425201477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.142510 -18.815151 -18.812771 -18.774185 -18.765567 -14.224208 -14.067489 -10.022773 -10.013142 -10.000240 -9.998096 -9.989417 -9.965084 -9.958620 -9.955509 -9.954426 -9.953120 -9.940707 -9.934981 -9.932081 -9.928758 -9.918403 -7.742341 -5.765419 -5.759963 -5.752461 -1.122855 -0.974083 -0.969662 -0.967553 -0.892357 -0.844508 -0.806991 -0.770638 -0.762736 -0.723514 -0.708850 -0.696543 -0.681557 -0.651356 -0.618154 -0.603187 -0.576671 -0.573371 -0.547217 -0.526163 -0.517041 -0.489165 -0.482631 -0.478441 -0.475550 -0.466753 -0.452086 -0.444092 -0.431284 -0.427814 -0.426805 -0.419181 -0.408032 -0.401568 -0.391739 -0.383133 -0.379227 -0.374735 -0.366650 -0.362143 -0.351568 -0.346035 -0.342466 -0.338395 -0.323538 -0.299172 -0.297020 -0.282143 -0.277147 -0.270088 -0.258003 -0.248293 -0.239471 -0.228157 -0.225516 -0.222947 -0.151079 -0.121074 -0.085969 -0.076725 -0.069287 -0.033620 -0.029596 -0.013257 -0.009262 0.047206 0.055493 0.068085 0.069863 0.079086 0.089746 0.092517 0.105081 0.111980 0.117599 0.120084 0.121506 0.129091 0.140288 0.147578 0.152637 0.153923 0.157497 0.163628 0.180129 0.184808 0.196993 0.203472 0.215262 0.219948 0.227181 0.228175 0.233570 0.239873 0.240742 0.247821 0.257554 0.261394 0.268251 0.278413 0.282603 0.283887 0.292428 0.296392 0.308010 0.313889 0.318646 0.321921 0.324449 0.334015 0.341335 0.342848 0.351180 0.355273 0.358034 0.364076 0.370786 0.375322 0.387120 0.390512 0.396744 0.400587 0.410517 0.413615 0.420702 0.426209 0.437061 0.443018 0.456709 0.462595 0.478786 0.491129 0.499902 0.504125 0.512214 0.518087 0.528049 0.544557 0.560065 0.567477 0.576210 0.581162 0.588295 0.590023 0.604236 0.611545 0.626863 0.634085 0.647465 0.664250 0.671650 0.682633 0.690814 0.706368 0.718242 0.721286 0.728978 0.740657 0.747130 0.769476 0.783592 0.787828 0.822490 0.837529 0.854392 0.871516 0.879204 0.884188 0.897339 0.912820 0.929106 0.945446 0.963214 0.994269 0.997422 0.998529 1.029664 1.038022 1.039486 1.048228 1.073226 1.092321 1.096665 1.121030 1.134178 1.152917 1.163379 1.220596 1.231527 1.301137 1.304669 1.317874 1.364093 1.394286 1.449507 1.469191 1.551004 1.631284 1.635912 1.743926 5.125000 5.146893 5.290841 7.531873 22.240362 22.298263 22.393070 22.480049 22.520788 22.529652 22.550934 22.573764 22.602434 22.623823 22.644348 22.655005 22.682679 22.747689 22.754026 31.332967 31.466212 41.438643 41.491254 41.518035 41.545111 191.803027 121.095917 29.116563 29.116617 29.117108 29.117932 22.046659 22.044269 15.957893 15.956689 15.953936 15.955361 15.956282 15.954464 15.953730 15.953338 15.952703 15.953658 15.954962 15.955568 15.955845 15.954136 15.954561 18.394594 17.454827 17.463247 17.472990 2.491527 2.500756 2.622702 2.812228 2.082405 1.614012 1.626278 1.765454 1.858938 1.731314 1.688536 1.532113 1.926444 1.961455 1.668953 1.583333 1.743259 1.516747 1.611405 2.002622 1.531128 1.605570 1.687306 1.700185 1.537678 1.658479 1.680201 2.062285 1.383127 1.305421 1.505339 1.045800 1.312434 1.321751 1.559502 1.872862 1.136935 2.207870 1.343797 1.509897 1.390595 1.570405 1.565319 1.512847 1.780951 1.619354 1.575232 1.760085 1.928534 2.271444 1.508160 2.438346 1.815885 2.300275 1.662637 2.332130 2.454463 1.809145 1.724846 1.566483 1.696262 1.939644 1.970846 2.451523 2.287173 1.352839 2.868017 1.594591 1.881036 1.829893 1.424991 1.732353 1.600689 1.248448 1.232057 1.363941 1.246301 1.741815 1.504752 1.922806 1.771590 1.283028 1.707010 1.890305 1.373209 1.557737 1.254151 1.683285 1.483038 1.320115 1.652108 1.572085 1.462857 1.335721 1.647046 1.611665 1.700205 1.624468 1.805266 1.544905 1.559434 1.717923 1.504846 1.525332 1.813659 1.698524 2.015184 1.589174 1.615842 1.678385 2.043984 1.582551 1.962554 1.488087 1.823657 1.801796 1.942603 1.937900 1.765343 2.045271 2.262719 2.017183 1.961229 1.805039 2.076932 2.297501 2.445371 2.404608 1.950428 2.178724 1.913213 2.935133 2.391211 2.728066 1.905671 2.112878 2.440677 2.121341 2.295629 2.906388 2.473961 2.523738 2.563217 2.949094 2.268505 2.307563 2.287857 2.464948 2.475969 2.625065 2.437247 2.428238 2.474470 2.577595 2.547276 2.444900 2.532288 2.500468 2.578069 2.484920 2.506674 2.458726 2.505541 2.564878 2.842270 2.721319 2.733942 2.915583 2.943411 2.672258 2.770763 2.897833 2.919575 2.873223 2.839383 3.083117 3.001546 2.834350 2.631022 2.957603 2.773692 2.697108 3.047877 2.831343 2.986859 2.866874 3.110149 2.731585 2.842589 2.834452 2.844150 2.687583 3.971705 3.316476 3.041070 3.449584 4.873252 4.869848 5.104075 5.369088 13.868962 13.830576 13.869123 29.840242 57.411318 57.405564 57.394947 57.413971 57.408455 57.407228 57.406371 57.406948 57.389955 57.393304 57.390318 57.398039 57.400275 57.383145 57.383780 80.066809 80.073249 105.851354 105.849112 105.844953 105.837950 495.422017 1.380208193627D+03 PT5003.400S 2017-08-29T01:20:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.360780 -0.204148 -0.183640 -0.165712 -0.214067 0.010199 -0.406770 -0.433130 0.438811 0.396038 -0.421837 -0.527311 -0.148774 -0.364311 0.470253 -0.164614 0.111212 -0.337996 -0.247774 -0.249398 -0.792977 -0.082317 0.341369 0.268530 0.267922 0.253035 0.315734 0.241416 0.241139 0.310412 0.273731 0.238436 0.237606 0.168151 0.00000 -14.22421 -14.06749 -10.02277 -10.01314 -10.00024 -9.99810 -9.98942 -9.96508 -9.95862 -9.95551 -9.95443 -9.95312 -9.94071 -9.93498 -9.93208 -9.92876 -9.91840 -7.74234 -5.76542 -5.75996 -5.75246 -1.12285 -0.97408 -0.96966 -0.96755 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198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74114 1.22718 0.98023 1.00471 1.09361 0.90301 1.78975 1.79702 1.80578 0.21197 0.21107 0.20943 0.59104 0.68191 0.79619 0.34044 0.53623 0.74488 1.13256 0.85913 0.97884 0.86925 1.10564 1.27540 0.97738 0.27110 0.41254 0.32655 1.13277 0.85880 0.99297 0.93067 0.94802 1.30163 1.03459 0.22690 0.41855 0.34323 1.13278 0.85880 0.99215 0.93804 1.01871 1.15188 1.11082 0.25109 0.34814 0.39033 1.13254 0.85919 0.97631 0.86339 1.02395 1.03141 1.31450 0.30339 0.30462 0.43606 1.15966 0.83046 0.89319 0.65270 0.94474 0.99401 0.97134 0.07207 0.19284 0.28100 1.15916 0.83109 0.82754 0.73423 1.07868 1.07162 0.96896 0.32844 0.29152 0.10260 1.17446 0.81386 0.74044 0.70132 0.85285 0.89717 0.80294 0.04048 0.16341 0.23787 1.17435 0.81387 0.75910 0.40265 0.93157 0.79584 0.85447 -0.28799 -0.02705 0.13451 1.17437 0.81389 0.75377 0.47115 0.89714 0.89726 0.81275 -0.15071 -0.13667 0.11762 1.17437 0.81392 0.72925 0.64843 0.83866 0.83580 0.91096 0.16345 0.14024 0.19885 1.17438 0.81389 0.75645 0.60482 0.93591 0.90348 0.77079 0.18342 0.15922 0.18533 1.17435 0.81399 0.75322 0.52515 0.93945 0.87921 0.80559 0.09080 -0.09921 0.20030 1.17441 0.81390 0.75472 0.60206 0.90016 0.92958 0.77220 0.05789 0.18158 0.20632 1.17440 0.81397 0.76419 0.33406 0.88289 0.86644 0.81682 -0.09515 -0.00911 -0.04875 1.17442 0.81404 0.75745 0.51935 0.85923 0.83751 0.90679 0.13425 0.19914 -0.00855 1.17465 0.81384 0.79388 0.33975 0.84832 0.89470 0.70843 0.07937 0.07038 0.14804 1.17436 0.81403 0.75230 0.56386 0.85235 0.84329 0.92625 0.18822 0.20116 0.03911 1.17440 0.81417 0.75431 0.52918 0.84237 0.82567 0.94138 0.08769 0.12419 0.15303 1.17443 0.81409 0.75686 0.55397 0.85265 0.82539 0.92047 0.15139 0.15283 0.00988 1.17419 0.81427 0.72577 0.72257 0.95055 0.87462 0.91609 0.25555 0.15709 0.19324 1.17455 0.81426 0.79688 0.37494 0.78805 0.78612 0.93086 0.12888 0.12703 0.14541 0.49798 0.16929 0.50970 0.21439 0.51480 0.22925 0.51293 0.22459 0.50383 0.18326 0.51410 0.24564 0.51423 0.24890 0.48530 0.20024 0.50484 0.22623 0.50409 0.25607 0.50394 0.25544 0.51068 0.31124 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 31 32 33 34 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.334397 -0.208388 -0.188134 -0.192729 -0.245372 0.007987 -0.393839 -0.424819 0.448668 0.349435 -0.453925 -0.487699 -0.082852 -0.392823 0.500252 -0.193641 0.128638 -0.354934 -0.246371 -0.211967 -0.783952 -0.066976 0.332728 0.275909 0.255952 0.262479 0.312916 0.240261 0.236870 0.314460 0.268936 0.239832 0.240617 0.178083 0.00000 7.55018414e-01 1.43055510e+00 1.63173248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9191 3.6361 4.1474 5.8400 -165.5368 -144.7870 -126.1594 -16.9193 -1.6766 1.2088 -20.0424 0.7074 19.3350 -16.9193 -1.6766 1.2088 75.8497 94.4674 52.5255 -25.2344 -5.0612 114.3020 36.0509 5.1129 54.2961 33.1014 -8258.3425 -2495.6314 -1413.7715 -17.3961 -458.3376 -163.2503 -185.1768 -418.5746 -127.4928 -1651.6389 -1459.7052 -718.9353 133.6503 -179.2173 -21.0112 0 -1385.867 6.314E-9 2.526E-4 -14.9010381,0.5259688,14.3750693,-12.579083,-1.2465039,0.8987032 C01 [X(C15H12N2O4S1)] 0.7550184 1.4305551 1.6317325 @ -0.000169507 0.000077212 -0.000048229 0.000361499 0.000228488 -0.000127545 0.000404690 0.000130676 0.000193306 -0.000768603 0.000633150 0.000047352 0.000112422 -0.000504804 -0.000091855 0.000455237 -0.000586232 -0.000290995 0.000346299 0.000269391 -0.000087575 -0.000062479 0.000105603 -0.000038675 0.000347508 0.000003213 0.000224157 0.000141415 0.000109784 -0.000292400 0.000136639 -0.000328476 0.000102082 -0.000270314 -0.000127393 -0.000285865 0.000133710 0.000039975 0.000268275 -0.000164947 -0.000138092 -0.000027779 -0.000458673 -0.000394988 -0.000376417 0.000013402 0.000004326 0.000024747 -0.000455705 -0.000487855 0.000801092 -0.000090598 0.000236373 -0.000014880 0.000023763 -0.000136049 0.000005711 0.000092589 0.000116587 -0.000081120 -0.000010784 0.000144208 -0.000287112 -0.000651164 0.000755776 0.000358148 0.000068695 0.000061398 0.000100674 -0.000032701 0.000037055 -0.000084666 0.000018682 -0.000019358 -0.000154212 0.000028317 0.000053161 0.000022859 0.000094865 -0.000056251 0.000039317 -0.000020913 0.000062367 -0.000014234 -0.000028800 -0.000045800 0.000018908 0.000053328 -0.000061164 0.000063954 0.000145181 0.000020203 0.000052811 -0.000056088 -0.000051316 -0.000027977 -0.000048360 0.000052434 0.000006592 0.000311395 -0.000203602 0.000001551 304.2364999999998 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000116017 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15472.inp" -scrdir="/scratch/" chk=000116017-Freq.chk nprocshared=4 mem=3GB #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 000116017 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000859 0.000258 0.056460 0.016232 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.678611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.7871511579 252 588 252 82 82 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 34 34 34 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 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.930890 0.000000 4.499129 4.819751 0.000000 2.663272 6.344606 2.279963 0.000000 5.429829 9.599868 8.851048 7.437931 0.000000 3.212070 5.080518 1.288278 1.298459 7.738329 0.000000 3.078322 8.106283 6.699419 5.135218 2.368097 5.515825 0.000000 1.846588 5.116403 3.692587 2.832786 5.888467 2.541363 3.736970 0.000000 2.878825 4.229759 2.385021 2.377823 6.998425 1.479961 4.880921 1.429914 0.000000 4.725102 2.405323 4.147070 4.823631 7.499464 3.772241 5.874426 2.878623 2.450037 0.000000 1.861132 7.762931 6.221335 4.521825 4.434226 4.942045 2.448800 2.854443 4.238909 5.377449 0.000000 4.194015 2.821032 2.736262 3.628505 7.718278 2.458759 5.824026 2.478755 1.408855 1.411074 5.307678 0.000000 2.844543 4.864818 4.812373 4.245971 5.601443 3.806893 3.814441 1.418597 2.427789 2.459544 2.977092 2.812510 0.000000 4.163489 3.706993 4.994405 5.049990 6.471017 4.280316 4.956446 2.463605 2.801841 1.421397 4.358147 2.430832 1.404485 0.000000 2.866504 8.289339 7.040010 5.387664 3.027360 5.783325 1.418041 3.668322 5.026837 5.922847 1.429790 5.990799 3.555429 4.814542 0.000000 2.822745 8.321786 6.992604 5.350171 5.428904 5.747626 3.746257 3.673633 5.017827 5.957543 1.410660 5.998248 3.602467 4.868595 2.466800 0.000000 6.232046 1.264200 5.028858 6.130314 8.629522 4.963449 7.213793 4.385471 3.814955 1.507474 6.825945 2.509496 3.860079 2.576810 7.298267 7.341358 0.000000 4.182465 9.264047 8.403954 6.773534 2.946027 7.148255 2.490670 4.901559 6.300817 6.896479 2.456860 7.159095 4.511110 5.639994 1.422999 2.835197 8.178926 0.000000 4.149626 9.292497 8.358995 6.737936 5.383921 7.114501 4.267392 4.904061 6.290710 6.926477 2.448639 7.163344 4.550096 5.688395 2.850160 1.412768 8.218012 2.460891 0.000000 4.672861 9.713260 8.970022 7.335486 4.301711 7.707651 3.765514 5.397870 6.827508 7.333833 2.814534 7.662110 4.922234 6.018852 2.450759 2.438436 8.589731 1.410133 1.414010 0.000000 7.116155 2.431332 6.514437 7.427213 8.813785 6.335869 7.709391 5.312806 5.056211 2.606348 7.354781 3.887900 4.424185 3.019751 7.688994 7.748199 1.522879 8.345312 8.402485 8.670233 0.000000 4.430148 8.785608 7.671548 6.249233 1.259824 6.573594 1.392773 4.915031 5.939663 6.691322 3.783972 6.738765 4.851185 5.794743 2.533532 4.991996 7.898007 3.055966 5.274303 4.462507 8.275640 0.000000 5.048433 2.487602 2.366586 3.931106 8.648206 2.639781 6.758805 3.463431 2.169655 2.173015 6.316949 1.094680 3.907129 3.427925 7.011730 7.010704 2.700788 8.216885 8.213200 8.738781 4.214461 7.626152 0.000000 2.957876 5.828835 5.795500 4.928567 4.981320 4.702763 3.376883 2.170748 3.423286 3.444316 2.385039 3.905915 1.093509 2.163132 2.820376 2.887330 4.737641 3.560239 3.618272 3.889945 5.046730 4.408375 5.000557 0.000000 4.998659 4.070928 6.065790 6.121075 6.566887 5.375036 5.378247 3.441233 3.896355 2.189336 4.842633 3.430603 2.154859 1.094729 5.138233 5.210858 2.818733 5.719700 5.789279 6.010532 2.663182 6.080794 4.344804 2.466543 0.000000 2.914719 8.189855 6.679701 5.107783 6.460798 5.495493 4.612534 3.694397 4.874185 5.922239 2.165359 5.854788 3.793905 4.984639 3.451528 1.094849 7.288806 3.929932 2.184545 3.437667 7.786008 5.928366 6.799211 3.309078 5.414170 0.000000 5.036625 9.814425 9.115621 7.527732 2.214712 7.885660 2.721040 5.680663 7.031903 7.508248 3.441830 7.827985 5.234542 6.255426 2.171001 3.926898 8.720720 1.091769 3.455640 2.187788 8.804466 2.747328 8.871673 4.310934 6.250892 5.021570 0.000000 4.999026 9.878260 9.056753 7.483361 6.396672 7.845470 5.361605 5.698400 7.030627 7.572666 3.439488 7.850545 5.308126 6.347429 3.944507 2.177742 8.801454 3.452616 1.094389 2.185837 8.915406 6.352348 8.881575 4.408503 6.377457 2.519320 4.362757 0.000000 5.768158 10.576198 10.049348 8.430940 4.720308 8.792170 4.649192 6.448208 7.876249 8.229104 3.910068 8.651857 5.871489 6.869515 3.437344 3.433067 9.413301 2.163345 2.178095 1.095552 9.360224 5.130774 9.737450 4.803581 6.731322 4.348010 2.508537 2.519120 0.000000 2.491576 7.617750 5.786271 4.204999 3.240112 4.625291 1.028565 3.179618 4.157097 5.459821 2.556540 5.192989 3.596413 4.748476 2.071841 3.961505 6.840401 3.372721 4.768606 4.520913 7.524142 2.068058 6.053248 3.445415 5.357796 4.642105 3.728984 5.842646 5.486659 0.000000 8.148942 2.536362 7.130506 8.270683 9.801676 7.113137 8.755767 6.324722 5.931285 3.516482 8.447903 4.657804 5.504345 4.101048 8.777740 8.834006 2.149769 9.428826 9.483606 9.752617 1.100258 9.272583 4.769691 6.146726 3.754675 8.839928 9.861308 9.969197 10.420440 8.548308 0.000000 7.060906 3.162684 6.878538 7.609274 8.920856 6.590405 7.784185 5.329894 5.252249 2.899282 7.134640 4.223026 4.319036 2.982211 7.560831 7.331756 2.181045 8.108961 7.900037 8.258486 1.106214 8.446197 4.679350 4.807711 2.441215 7.311115 8.635949 8.300430 8.898546 7.674747 1.797270 0.000000 7.074348 3.160126 6.898556 7.612889 8.078785 6.602452 7.217541 5.340569 5.264117 2.908612 7.150967 4.234592 4.329396 2.991860 7.282004 7.642563 2.181052 7.861351 8.199161 8.288560 1.106326 7.629322 4.690529 4.820672 2.449313 7.835677 8.202680 8.783490 8.930902 7.123734 1.796736 1.783481 0.000000 4.742354 8.703777 7.415289 6.120003 2.083481 6.423429 2.070854 5.131852 5.936264 6.779927 4.503374 6.700155 5.236493 6.082075 3.431479 5.816876 7.934790 4.138279 6.256045 5.535452 8.422223 1.113308 7.477900 5.005688 6.462879 6.667816 3.855920 7.345799 6.236793 2.253348 9.365229 8.728127 7.771316 0.000000 C15H12N2O4S 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 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:21,20,19,18,16,14,13,12,22,17,10,15,9,11,8,7,6,5,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;;s1;s9s10;s8;s10s13;s7s11;s11;s2s10;s15;s16;s18s19;s17;s5s7;s12;s13;s14;s16;s18;s19;s20;s7;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3550907 0.1523493 0.1336633 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= 12880 NPrTT= 66200 LenC2= 10924 LenP2D= 34243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1385.28748303777 -1383.59961254904 1.687870488735 -1384.84594476137 -1.246332212334 -1383.64412316918 1.201821592191 -1385.80100985001 -2.156886680827 -1385.74728831033 0.053721539679 -1385.74088664284 0.006401667492 -1385.86345562551 -0.122568982673 -1385.86621062040 -0.002754994890 -1385.86673119967 -0.000520579270 -1385.86683283775 -0.000101638083 -1385.86684027446 -0.000007436708 -1385.86701427593 -0.000174001469 -1385.86699090846 0.000023367467 -1385.86701822681 -0.000027318348 -1385.86701700800 0.000001218811 -1385.86701975547 -0.000002747465 -1385.86702055480 -0.000000799336 -1385.86702058353 -0.000000028728 -1385.86702058403 -0.000000000504 -1385.86702058414 -0.000000000107 -1385.86702058415 -0.000000000008 -1385.86702058 22 1.380208056075e+03 -6.880286908648e+03 2.299424680831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.88D+02 1.48D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.17D+03 9.59D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.91D+00 1.17D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.18D-03 5.12D-03. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.03D-07 5.92D-05. 23 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.77D-11 9.14D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.15D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.420 -15.726 210.095 -18.470 6.147 173.487 624.097 -47.497 450.353 -52.333 8.915 334.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4286.500S 2017-08-29T01:38:58.000+02:00 -88.14253 -18.81515 -18.81277 -18.77418 -18.76557 -14.22421 -14.06749 -10.02277 -10.01314 -10.00024 -9.99811 -9.98942 -9.96508 -9.95862 -9.95551 -9.95443 -9.95312 -9.94072 -9.93498 -9.93209 -9.92876 -9.91840 -7.74236 -5.76544 -5.75998 -5.75248 -1.12285 -0.97408 -0.96966 -0.96755 -0.89236 -0.84451 -0.80699 -0.77064 -0.76274 -0.72352 -0.70885 -0.69654 -0.68156 -0.65136 -0.61816 -0.60319 -0.57667 -0.57337 -0.54722 -0.52616 -0.51704 -0.48916 -0.48263 -0.47844 -0.47555 -0.46675 -0.45209 -0.44409 -0.43129 -0.42782 -0.42681 -0.41918 -0.40803 -0.40157 -0.39174 -0.38313 -0.37923 -0.37474 -0.36665 -0.36215 -0.35157 -0.34604 -0.34247 -0.33840 -0.32354 -0.29918 -0.29703 -0.28214 -0.27715 -0.27009 -0.25801 -0.24829 -0.23948 -0.22816 -0.22552 -0.22294 -0.15108 -0.12107 -0.08597 -0.07672 -0.06929 -0.03362 -0.02960 -0.01326 -0.00927 0.04719 0.05549 0.06809 0.06987 0.07908 0.08974 0.09251 0.10507 0.11197 0.11759 0.12008 0.12150 0.12909 0.14029 0.14757 0.15263 0.15392 0.15749 0.16361 0.18008 0.18480 0.19695 0.20345 0.21524 0.21993 0.22718 0.22818 0.23357 0.23988 0.24075 0.24780 0.25755 0.26138 0.26824 0.27838 0.28257 0.28387 0.29244 0.29639 0.30800 0.31388 0.31864 0.32190 0.32445 0.33402 0.34133 0.34288 0.35119 0.35523 0.35799 0.36406 0.37079 0.37538 0.38711 0.39050 0.39671 0.40061 0.41052 0.41359 0.42070 0.42618 0.43707 0.44304 0.45670 0.46257 0.47878 0.49113 0.49990 0.50413 0.51222 0.51807 0.52806 0.54455 0.56006 0.56748 0.57620 0.58117 0.58830 0.59002 0.60426 0.61154 0.62688 0.63410 0.64746 0.66425 0.67165 0.68264 0.69079 0.70635 0.71824 0.72127 0.72898 0.74065 0.74712 0.76945 0.78359 0.78780 0.82248 0.83752 0.85439 0.87152 0.87920 0.88417 0.89733 0.91280 0.92911 0.94543 0.96321 0.99426 0.99744 0.99850 1.02965 1.03804 1.03948 1.04821 1.07321 1.09231 1.09669 1.12101 1.13412 1.15284 1.16332 1.22059 1.23153 1.30115 1.30467 1.31786 1.36409 1.39425 1.44956 1.46916 1.55099 1.63129 1.63593 1.74394 5.12499 5.14686 5.29083 7.53185 22.24036 22.29826 22.39307 22.48005 22.52079 22.52965 22.55093 22.57376 22.60243 22.62382 22.64434 22.65500 22.68268 22.74769 22.75402 31.33296 31.46621 41.43864 41.49126 41.51804 41.54511 191.80300 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 31 32 33 34 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.334498 -0.208400 -0.188132 -0.192727 -0.245384 0.008039 -0.393789 -0.425012 0.448427 0.349435 -0.453742 -0.487566 -0.082620 -0.392900 0.500072 -0.193802 0.128675 -0.354749 -0.246381 -0.211931 -0.784014 -0.066894 0.332699 0.275778 0.255944 0.262542 0.312850 0.240272 0.236858 0.314485 0.268942 0.239848 0.240626 0.178050 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 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C 0.334498 -0.208400 -0.188132 -0.192727 -0.245384 0.008039 -0.079304 -0.425012 0.448427 0.349435 -0.453742 -0.154867 0.193158 -0.136955 0.500072 0.068740 0.128675 -0.041899 -0.006109 0.024927 -0.034598 0.111157 0.00000 9.91475343e-01 -1.76030472e+00 -1.09435156e+00 3.01420281e+02 -1.57258218e+01 2.10094864e+02 -1.84695875e+01 6.14678467e+00 1.73487022e+02 -0.0003 0.0002 0.0013 2.6865 5.9300 8.1665 17.4809 24.1819 49.6875 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 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|A|A|A|A|A|A|A|A|A|A|A|A 17.4580 24.0267 49.6817 52.2729 72.1753 76.4219 91.8950 130.9414 153.7207 154.8446 156.6468 164.1759 188.9282 231.4061 235.0082 272.8077 284.1368 311.8132 332.9267 357.6443 379.1818 423.0904 434.9580 443.9798 480.7065 488.9051 510.6158 517.9483 538.7199 557.5486 600.1560 615.3247 653.7985 659.8484 698.6509 722.3690 727.1571 735.4791 750.8386 765.7353 775.7972 835.1002 842.4477 848.5866 895.1367 954.5740 962.8712 966.3502 973.9085 992.2379 1006.8175 1007.7863 1024.0152 1031.2102 1039.4078 1082.7654 1095.5438 1105.6156 1132.1674 1170.2923 1175.0257 1198.3426 1232.0033 1241.0790 1278.2188 1296.2178 1352.8474 1357.4952 1362.8177 1374.8200 1386.0140 1413.8788 1424.2800 1445.1342 1446.9501 1462.2030 1463.0693 1504.8644 1546.6717 1580.5479 1589.3546 1598.2197 1616.5570 1635.7167 2948.5062 2984.7176 3067.9441 3127.4475 3139.8122 3149.9329 3150.5863 3166.5106 3169.3353 3170.7682 3189.3240 3434.0713 8.3174 7.5059 5.7397 5.2962 5.8157 9.2223 6.1134 4.4972 3.3161 2.7748 7.3947 1.4898 8.4277 4.2210 9.7609 7.2396 4.5408 8.3792 7.4733 3.8764 6.7448 8.7968 3.6458 5.1947 4.2899 3.9095 6.6220 6.6208 4.2413 3.9395 3.3156 5.0371 6.8416 7.7789 4.4595 1.6528 4.8704 5.2717 2.5029 5.9200 1.2845 6.1979 7.2923 1.3580 1.3576 1.5845 1.9803 1.3752 1.4029 1.3609 1.4503 4.8596 5.6430 1.8493 2.4464 1.7076 4.8781 2.5387 1.7059 1.5169 1.0728 9.4136 1.6932 1.5807 2.2844 1.8067 3.6121 4.1623 7.1078 1.3705 1.3468 5.9182 2.4249 2.2617 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