Gaussian 09 GINC-KIMIK2104 CBGUSER 000151396 EM64L-G09RevD.01 30-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 254.20099999999985 0 1 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27292.inp" -scrdir="/scratch/" chk=000151396.chk nprocshared=8 mem=21GB #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 000151396 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 32 16 16 16 14 14 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 15.9949146 14.0030740 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 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 0 2 2 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 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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 10 18 11 7 7 11 12 24 8 25 26 15 9 11 19 10 20 21 22 23 13 14 16 27 17 28 16 17 29 30 31 32 33 1.8169 1.8071 1.2282 1.2549 1.2548 1.3919 1.4155 1.0175 1.465 1.0192 1.0191 1.4199 1.5375 1.5286 1.0936 1.5327 1.0988 1.0986 1.095 1.0954 1.3848 1.3848 1.3947 1.0865 1.3948 1.0797 1.3948 1.3948 1.0871 1.0873 1.0932 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 12 8 8 25 3 3 4 6 6 6 9 9 11 8 8 8 10 10 20 1 1 1 9 9 22 2 2 5 5 5 13 12 12 16 12 12 17 7 7 16 13 13 15 14 14 15 1 1 1 31 31 32 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 18 12 24 24 25 26 26 4 15 15 9 11 19 11 19 19 10 20 21 20 21 21 9 22 23 22 23 23 5 8 8 13 14 14 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 31 32 33 32 33 33 98.3102 127.5357 117.7708 114.6935 110.2512 109.9707 106.7482 122.0207 118.9877 118.9916 109.2136 105.7034 107.4003 112.2543 110.4752 111.5449 115.0121 109.7194 109.3434 107.4346 108.8835 106.0609 113.4697 108.7075 108.3409 109.8102 108.6803 107.6648 127.0877 121.4114 111.482 119.2793 119.2727 121.448 119.278 121.2797 119.4423 119.2737 125.1908 115.5351 120.0018 119.9987 119.9994 120.0 117.9761 122.0239 120.0008 118.0496 121.9495 109.2334 110.4052 110.4448 108.4899 108.5011 109.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 10 10 10 12 12 24 24 11 11 24 24 25 25 25 26 26 26 3 3 4 4 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 8 8 8 20 20 20 21 21 21 5 5 14 14 5 5 13 13 12 12 27 27 12 12 28 28 7 7 17 17 7 7 16 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 18 18 18 11 11 11 11 12 12 12 12 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 22 23 31 32 33 2 8 2 8 13 14 13 14 9 11 19 9 11 19 16 17 16 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 1 22 23 1 22 23 1 22 23 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 179.7179 -57.7953 58.9342 -179.9455 60.8348 -60.6879 1.5689 179.9917 -178.4258 -0.003 -179.607 0.4098 0.3878 -179.5953 -60.7003 60.2697 179.4704 -178.1439 -57.1739 62.0269 0.0139 -179.9975 179.98 -0.0314 -179.9067 58.8649 -57.0671 63.2021 -58.0264 -173.9583 -61.9911 176.7804 60.8485 -62.6892 118.785 56.2847 -122.2412 -179.1111 2.363 59.3818 -62.4929 179.9739 -178.1534 59.9719 -57.5613 -63.7036 174.4217 56.8886 -179.9994 0.0247 -0.0166 -179.9926 179.9984 0.2249 0.0157 -179.7578 0.0109 -179.9899 179.9873 -0.0135 -0.0091 -179.9559 179.7858 -0.1611 179.984 -0.0152 -0.0046 179.9962 -179.9849 -0.0401 0.0037 179.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8669 LenP2D= 27525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00276 0.00315 0.00529 0.00596 0.01292 0.01428 0.01485 0.01682 0.01938 0.02024 0.02157 0.02158 0.02168 0.02183 0.02201 0.02227 0.02261 0.02636 0.03225 0.03530 0.03710 0.04571 0.04823 0.05133 0.05492 0.06256 0.06547 0.08939 0.09761 0.09834 0.10238 0.11244 0.13208 0.13913 0.14014 0.15656 0.15992 0.15999 0.16001 0.16005 0.16020 0.16061 0.16227 0.16437 0.17318 0.19502 0.21848 0.22094 0.22516 0.23154 0.23337 0.24258 0.24804 0.24996 0.25006 0.25028 0.25288 0.25446 0.25655 0.28263 0.29301 0.30468 0.33750 0.33844 0.34216 0.34288 0.34361 0.34426 0.34464 0.34497 0.35119 0.35146 0.35192 0.35504 0.35908 0.37885 0.41396 0.42539 0.43033 0.44130 0.44312 0.44536 0.45673 0.46497 0.46516 0.47454 0.48221 0.50582 0.56878 0.79029 0.81475 0.89401 RFO step: Lambda=-9.78070661D-07. 1 2 3 0.00201320 0.00000284 0.00000000 0.00000149 0.00000061 0.00000061 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 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 3.60630 3.56144 2.39395 2.44717 2.44484 2.64179 2.66972 1.95913 2.77670 1.94479 1.94039 2.78706 2.94630 2.94567 2.09219 2.90726 2.09532 2.08694 2.08683 2.08405 2.69669 2.69438 2.64859 2.07238 2.65493 2.06161 2.67275 2.67001 2.06518 2.06589 2.07999 2.08217 2.08047 1.72249 2.24822 2.00290 2.02765 1.94305 1.97328 1.92155 2.16087 2.06007 2.06224 1.89647 1.95620 1.88592 1.93609 1.88761 1.89969 2.03297 1.88899 1.85686 1.88236 1.92966 1.86623 1.93418 1.87261 1.87051 1.95699 1.92373 1.90303 2.16842 2.11877 1.99600 2.04623 2.14868 2.08827 2.10631 2.08637 2.09048 2.08834 2.08037 2.11447 2.07899 2.08499 2.11921 2.07396 2.12569 2.08353 2.09028 2.11309 2.07982 1.86391 1.92799 1.91566 1.91842 1.91175 1.92513 -3.09661 -0.95485 1.08690 3.11284 1.02714 -1.09940 -0.00457 3.13676 -3.04029 0.10104 -3.10537 0.03946 -0.07092 3.07391 -1.27621 0.86965 2.96275 2.83317 -1.30416 0.78894 0.00219 -3.13983 -3.13978 0.00138 3.12799 1.00487 -0.99543 0.97006 -1.15306 3.12983 -1.11205 3.04802 1.04772 -0.49796 2.64389 1.62534 -1.51600 -2.58300 0.55885 0.95511 -1.13689 3.02281 3.08172 0.98972 -1.13377 -1.16670 3.02448 0.90099 -3.14028 -0.00742 -0.00181 3.13106 3.13928 -0.00483 0.00100 3.14008 0.00015 3.13919 -3.13270 0.00634 0.00144 3.14140 -3.13758 0.00238 -3.13967 0.00441 0.00236 -3.13674 3.13886 -0.00113 -0.00317 3.14002 -0.00005 -0.00005 -0.00006 -0.00026 -0.00027 0.00012 0.00015 0.00003 0.00007 -0.00011 -0.00004 -0.00008 -0.00015 0.00001 0.00001 -0.00016 0.00000 0.00000 0.00002 0.00005 -0.00012 -0.00007 0.00004 -0.00002 0.00008 0.00000 -0.00002 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00011 0.00009 0.00004 -0.00012 0.00005 0.00010 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00006 0.00000 0.00002 -0.00009 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00015 0.00006 0.00008 0.00001 0.00001 -0.00001 0.00007 -0.00011 0.00003 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00012 -0.00009 0.00002 0.00005 -0.00007 0.00004 -0.00006 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00005 0.00000 -0.00008 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00006 -0.00002 -0.00008 -0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00018 -0.00010 -0.00015 -0.00007 -0.00008 0.00014 0.00010 -0.00007 -0.00023 -0.00007 0.00002 -0.00007 -0.00018 0.00026 0.00008 -0.00017 0.00008 0.00003 0.00002 0.00005 -0.00008 -0.00004 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00004 -0.00015 0.00017 0.00022 -0.00028 0.00016 0.00009 -0.00021 -0.00001 0.00001 -0.00001 -0.00016 0.00036 0.00002 -0.00001 0.00001 -0.00023 0.00002 0.00010 -0.00021 -0.00008 0.00008 0.00010 -0.00012 -0.00001 0.00022 -0.00005 -0.00004 0.00001 0.00010 0.00011 -0.00021 -0.00003 0.00003 -0.00001 0.00000 0.00005 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0.00007 -0.00002 -0.00003 -0.00006 -0.00007 0.00001 -0.00018 0.00001 0.00009 -0.00013 0.00047 0.00072 0.00051 -0.00008 0.00006 0.00001 0.00008 -0.00036 0.00025 -0.00032 -0.00021 0.00058 -0.00043 0.00011 0.00004 0.00025 -0.00015 0.00023 -0.00020 0.00016 0.00031 -0.00013 -0.00010 -0.00002 0.00005 -0.00033 0.00028 0.00023 -0.00040 0.00017 -0.00009 0.00005 0.00005 -0.00009 0.00049 -0.00040 0.00003 0.00009 -0.00012 0.00008 -0.00019 0.00011 0.00005 -0.00019 0.00014 -0.00001 0.00012 0.00011 -0.00013 -0.00009 0.00000 -0.00111 -0.00128 -0.00107 0.00096 0.00106 0.00091 -0.00041 0.00008 -0.00011 0.00039 -0.00021 0.00022 -0.00051 -0.00008 -0.00232 -0.00291 -0.00225 -0.00393 -0.00451 -0.00385 0.00022 0.00027 -0.00034 -0.00028 0.00164 0.00152 0.00118 0.00225 0.00213 0.00179 0.00186 0.00174 0.00140 -0.00118 -0.00166 -0.00156 -0.00204 -0.00165 -0.00212 -0.00162 -0.00161 -0.00142 -0.00158 -0.00156 -0.00137 -0.00124 -0.00122 -0.00103 0.00060 0.00064 0.00019 0.00023 -0.00070 -0.00068 -0.00026 -0.00024 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0.00188 0.00141 0.00202 0.00036 -0.00012 0.00049 0.00029 0.00032 -0.00034 -0.00032 0.00226 0.00215 0.00176 0.00253 0.00243 0.00203 0.00242 0.00231 0.00192 0.00013 -0.00147 -0.00021 -0.00182 -0.00043 -0.00204 -0.00226 -0.00212 -0.00189 -0.00213 -0.00200 -0.00176 -0.00168 -0.00154 -0.00130 0.00042 0.00060 0.00016 0.00033 -0.00047 -0.00028 -0.00019 0.00000 0.00018 0.00018 0.00000 0.00000 -0.00011 0.00031 -0.00031 0.00011 -0.00047 -0.00047 -0.00050 -0.00049 0.00044 0.00003 0.00046 0.00005 3.60590 3.56112 2.39378 2.44683 2.44449 2.64195 2.67002 1.95910 2.77696 1.94460 1.94033 2.78677 2.94577 2.94571 2.09218 2.90690 2.09530 2.08694 2.08686 2.08414 2.69641 2.69415 2.64867 2.07231 2.65508 2.06159 2.67270 2.67012 2.06518 2.06588 2.07995 2.08212 2.08052 1.72216 2.24840 2.00321 2.02725 1.94369 1.97409 1.92185 2.16079 2.06015 2.06225 1.89638 1.95620 1.88619 1.93576 1.88741 1.90005 2.03256 1.88920 1.85669 1.88253 1.92959 1.86656 1.93387 1.87276 1.87104 1.95681 1.92359 1.90301 2.16857 2.11855 1.99607 2.04643 2.14831 2.08843 2.10622 2.08646 2.09047 2.08824 2.08111 2.11383 2.07908 2.08515 2.11896 2.07413 2.12531 2.08374 2.09038 2.11275 2.08005 1.86397 1.92814 1.91575 1.91820 1.91166 1.92515 -3.09302 -0.95156 1.09051 3.11395 1.02840 -1.09832 -0.00603 3.13695 -3.04280 0.10018 -3.10589 0.03921 -0.07033 3.07477 -1.27432 0.87106 2.96477 2.83352 -1.30428 0.78943 0.00248 -3.13952 -3.14012 0.00106 3.13024 1.00702 -0.99367 0.97259 -1.15063 3.13187 -1.10963 3.05033 1.04964 -0.49783 2.64242 1.62513 -1.51781 -2.58343 0.55681 0.95286 -1.13901 3.02092 3.07959 0.98772 -1.13553 -1.16838 3.02294 0.89969 -3.13987 -0.00682 -0.00165 3.13139 3.13881 -0.00510 0.00081 3.14008 0.00033 3.13937 -3.13269 0.00634 0.00133 -3.14147 -3.13789 0.00249 -3.14015 0.00394 0.00186 -3.13723 3.13930 -0.00110 -0.00271 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000057 0.007118 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404943e-06 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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 10 18 11 7 7 11 12 24 8 25 26 15 9 11 19 10 20 21 22 23 13 14 16 27 17 28 16 17 29 30 31 32 33 1.9084 1.8846 1.2668 1.295 1.2938 1.398 1.4128 1.0367 1.4694 1.0291 1.0268 1.4749 1.5591 1.5588 1.1071 1.5385 1.1088 1.1044 1.1043 1.1028 1.427 1.4258 1.4016 1.0967 1.4049 1.091 1.4144 1.4129 1.0928 1.0932 1.1007 1.1018 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0 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 10 11 11 12 8 8 25 3 3 4 6 6 6 9 9 11 8 8 8 10 10 20 1 1 1 9 9 22 2 2 5 5 5 13 12 12 16 12 12 17 7 7 16 13 13 15 14 14 15 1 1 1 31 31 32 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 18 12 24 24 25 26 26 4 15 15 9 11 19 11 19 19 10 20 21 20 21 21 9 22 23 22 23 23 5 8 8 13 14 14 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 31 32 33 32 33 33 98.6915 128.8133 114.7577 116.1758 111.3288 113.0605 110.0965 123.8086 118.0335 118.1579 108.6596 112.0821 108.0555 110.9296 108.1523 108.8445 116.4803 108.2312 106.3901 107.8513 110.5611 106.9274 110.8205 107.2925 107.1724 112.1271 110.2215 109.0353 124.2411 121.3964 114.3625 117.2405 123.1104 119.6488 120.6825 119.54 119.7756 119.6533 119.1962 121.1503 119.1171 119.4611 121.4218 118.8292 121.7931 119.3775 119.7641 121.0709 119.1649 106.7944 110.4659 109.7592 109.9176 109.5352 110.3018 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 18 18 18 10 10 10 12 12 24 24 11 11 24 24 25 25 25 26 26 26 3 3 4 4 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 8 8 8 20 20 20 21 21 21 5 5 14 14 5 5 13 13 12 12 27 27 12 12 28 28 7 7 17 17 7 7 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 18 18 18 11 11 11 11 12 12 12 12 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 22 23 31 32 33 2 8 2 8 13 14 13 14 9 11 19 9 11 19 16 17 16 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 1 22 23 1 22 23 1 22 23 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 -177.4224 -54.7086 62.275 178.3528 58.8505 -62.9911 -0.2619 179.7231 -174.1957 5.7893 -177.9248 2.2607 -4.0633 176.1222 -73.1212 49.8274 169.7531 162.3285 -74.7229 45.2027 0.1255 -179.8992 -179.8962 0.0792 179.2204 57.5748 -57.0337 55.5802 -66.0654 179.3262 -63.7158 174.6386 60.0302 -28.531 151.4835 93.1252 -86.8603 -147.9951 32.0195 54.724 -65.1388 173.194 176.5696 56.7068 -64.9604 -66.847 173.2902 51.623 -179.925 -0.4249 -0.1038 179.3963 179.8675 -0.2766 0.0573 179.9131 0.0086 179.8622 -179.4903 0.3633 0.0826 -180.0108 -179.7703 0.1362 -179.8901 0.2526 0.1351 -179.7222 179.8435 -0.0649 -0.1818 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829238 0.000000 9.323070 7.538513 0.000000 9.569089 6.839961 2.195265 0.000000 4.002000 2.346866 6.309217 6.309178 0.000000 4.609875 2.882992 9.472344 9.182255 3.369556 0.000000 8.808025 6.540588 1.254908 1.254806 5.604816 8.666990 0.000000 3.286418 2.408787 8.713469 8.540123 2.415015 1.464963 7.951026 0.000000 2.805061 3.005980 9.665398 9.379164 3.540685 2.447965 8.862763 1.537509 0.000000 1.816856 3.621704 9.364412 9.187858 3.735839 3.847386 8.631485 2.589589 1.532731 0.000000 3.960725 1.228244 7.396186 7.060956 1.391881 2.386410 6.546509 1.528607 2.545729 3.130690 0.000000 5.062939 2.998487 4.921468 4.921446 1.415491 4.639795 4.189325 3.794116 4.824681 4.828733 2.518264 0.000000 5.527516 4.365793 4.121751 4.721448 2.416335 5.678814 3.714031 4.797290 5.855942 5.698539 3.740549 1.384819 0.000000 5.972462 2.829624 4.721537 4.121787 2.416257 5.127640 3.714063 4.441013 5.319194 5.373127 2.942494 1.384823 2.415888 0.000000 7.486052 5.234009 2.306087 2.306047 4.184895 7.281581 1.419921 6.537458 7.475457 7.295246 5.152486 2.769403 2.415849 2.415896 0.000000 6.770423 5.319848 2.727766 3.569885 3.690748 6.934130 2.437711 6.104109 7.119293 6.892389 4.913257 2.398370 1.394741 2.789632 1.394842 0.000000 7.138386 4.153068 3.569873 2.727703 3.690756 6.490523 2.437625 5.828348 6.684849 6.625950 4.336736 2.398406 2.789593 1.394838 1.394787 2.415882 0.000000 1.807139 5.814179 9.389138 9.660277 5.043504 6.227752 8.936038 4.829270 4.174936 2.741498 5.140499 5.766122 6.084370 6.535046 7.753902 7.108106 7.497561 0.000000 2.899468 3.297306 8.662650 8.764984 2.456163 2.073684 8.037125 1.093566 2.176262 2.870097 2.181805 3.859107 4.585465 4.794699 6.619435 5.963665 6.126079 4.579543 0.000000 3.748803 2.760935 9.927062 9.395737 4.009100 2.686570 9.019279 2.170545 1.098771 2.136761 2.776252 5.160213 6.340573 5.376356 7.672562 7.510767 6.716775 4.875738 3.079456 0.000000 3.024064 3.996258 10.634514 10.425708 4.413463 2.666492 9.871708 2.165625 1.098634 2.155514 3.484948 5.765432 6.717143 6.346751 8.470811 8.030473 7.723408 4.512861 2.511151 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7.296781 6.773929 5.246566 2.811785 2.424166 2.437414 0.000000 5.755600 5.396777 2.773246 3.652323 3.719745 7.390468 2.491114 6.200346 6.775054 6.097179 4.980833 2.458050 1.401573 2.847742 1.414361 0.000000 6.722983 4.271055 3.654009 2.781733 3.761359 6.868812 2.494249 5.993821 6.695656 6.411704 4.470492 2.447217 2.826886 1.404927 1.412908 2.465838 0.000000 1.884634 6.112266 7.908637 8.833797 4.275730 6.314146 7.789323 4.903285 4.289369 2.877624 5.034448 4.808577 4.479967 6.058838 6.603798 5.505162 6.849374 0.000000 2.838449 3.290343 8.846929 8.961911 2.583082 2.095996 8.223650 1.107140 2.175351 2.903142 2.184130 3.970758 4.727037 4.945852 6.755407 6.106775 6.275696 4.611036 0.000000 3.819775 3.199031 9.739989 9.468462 3.782302 2.668487 8.947486 2.177601 1.108794 2.154557 2.837303 4.939177 5.962369 5.457468 7.534474 7.194738 6.781056 5.030044 3.080380 0.000000 3.095910 4.273047 10.414035 10.446945 4.202585 2.633433 9.764228 2.149924 1.104361 2.186293 3.495740 5.555002 6.349362 6.395667 8.307350 7.706839 7.744320 4.668637 2.454558 1.778227 0.000000 2.472699 3.613348 7.827727 7.960356 2.754662 4.273799 7.238106 2.968842 2.205943 1.104303 2.845598 3.560784 4.148299 4.401855 5.881163 5.309240 5.507042 2.944543 3.375402 2.497781 3.114948 0.000000 2.470000 4.935265 9.484475 9.734088 4.274483 4.640169 8.975768 3.567062 2.180825 1.102832 4.133784 5.268915 5.748785 6.171781 7.632791 6.949995 7.302570 3.016410 3.852893 2.523065 2.477108 1.797258 0.000000 2.455475 3.228243 6.712748 7.055062 1.036726 3.896660 6.189049 2.523687 3.134256 2.808725 2.059862 2.088748 2.547022 3.395007 4.741110 3.945834 4.535437 3.472782 2.256876 3.882491 3.900956 2.599408 3.870963 0.000000 5.269385 2.549217 10.115094 9.553930 4.030798 1.029140 9.182533 2.078024 2.786768 4.211971 2.668754 5.173451 6.430908 5.414971 7.770018 7.629044 6.793390 6.837575 2.965678 2.568886 3.110433 4.449217 4.903397 4.420407 0.000000 5.133085 3.170870 10.034584 9.682792 3.947103 1.026810 9.200777 2.096507 3.369391 4.685197 2.880884 5.143319 6.239634 5.598280 7.776889 7.481751 6.954413 6.880977 2.346086 3.674721 3.496649 5.042197 5.521626 4.156684 1.685130 0.000000 3.772643 4.901080 4.834655 5.773425 2.631762 6.141569 4.654825 4.812314 5.304253 4.552235 4.025963 2.186824 1.096655 3.457635 3.421616 2.166486 3.923481 3.739008 4.465734 5.978110 6.074993 4.050826 5.428289 2.298735 6.608629 6.279460 0.000000 5.958146 2.197540 5.787705 4.855868 2.739463 4.957885 4.670955 4.324581 5.117552 5.253608 2.776356 2.177304 3.450163 1.090957 3.434938 3.938544 2.179383 6.575494 4.861788 5.045860 6.152621 4.486664 6.183473 3.759035 4.731278 5.100400 4.351988 0.000000 6.186541 6.439603 2.427338 3.974160 4.607554 8.288693 2.689222 7.046938 7.559614 6.752976 5.933404 3.459584 2.184646 3.940198 2.170536 1.092844 3.446353 5.701150 6.844456 8.050821 8.438549 6.011258 7.543318 4.653221 8.593995 8.368342 2.522058 5.031101 0.000000 7.713529 4.730321 3.976749 2.436296 4.668580 7.461988 2.691291 6.728319 7.436232 7.247829 5.172852 3.447587 3.919717 2.180439 2.167237 3.445430 1.093224 7.853661 7.110465 7.394999 8.500690 6.316910 8.108204 5.518773 7.261448 7.530454 5.016339 2.533477 4.330962 0.000000 2.441738 6.877405 7.929026 9.102818 4.837531 6.998460 7.969293 5.598510 5.157487 3.853364 5.740246 5.272002 4.690673 6.596515 6.861100 5.623692 7.287123 1.100683 5.121897 5.990712 5.449430 3.963825 4.034861 3.940889 7.615360 7.456362 3.777041 7.220220 5.633490 8.334661 0.000000 2.493595 5.734651 6.979485 7.854171 3.890999 6.436447 6.835847 4.981986 4.468840 3.025633 4.775625 4.152166 3.766234 5.303708 5.695692 4.668209 5.974873 1.101835 4.837408 5.066843 5.073493 2.674481 3.295778 3.272295 6.845600 7.003821 3.189890 5.888805 4.892874 6.954685 1.803289 0.000000 2.483305 6.706527 8.769455 9.643171 5.113909 6.759390 8.641588 5.422117 4.515152 3.055335 5.692269 5.703067 5.471239 6.869968 7.485564 6.455641 7.675307 1.100938 5.236228 5.142438 4.770011 3.241957 2.781083 4.373585 7.226299 7.430433 4.798750 7.304735 6.652203 8.633017 1.798326 1.807728 0.000000 0.6326178 0.1735587 0.1427732 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8754 LenP2D= 27774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1214.47775207282 -1214.54764922103 -0.069897148216 -1212.31068174934 2.236967471690 -1214.73650554561 -2.425823796266 -1214.88400116534 -0.147495619726 -1214.88314282779 0.000858337546 -1214.93605393098 -0.052911103187 -1214.96145827237 -0.025404341392 -1214.96397670066 -0.002518428286 -1214.96420532367 -0.000228623013 -1214.96422794863 -0.000022624957 -1214.96423101650 -0.000003067873 -1214.96427187968 -0.000040863186 -1214.96426818647 0.000003693216 -1214.96427335343 -0.000005166964 -1214.96427342540 -0.000000071963 -1214.96427344721 -0.000000021814 -1214.96427353305 -0.000000085837 -1214.96427353812 -0.000000005070 -1214.96427353873 -0.000000000617 -1214.96427353880 -0.000000000070 -1214.96427353880 0.000000000008 -1214.96427354 22 1.211429835625e+03 -5.645702936370e+03 1.823259940125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07826411e+00 4.74290388e-01 4.88750917e-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 16 8 8 8 7 7 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 0.005069585 -0.004414227 0.038643462 -0.014716597 -0.029051489 -0.040733631 -0.022439865 0.032821914 0.035771610 -0.015971271 -0.027742609 -0.041852978 -0.017776066 0.001163011 0.001750131 0.008457127 -0.009022527 0.007859246 0.000396113 0.000104751 0.000235429 0.006469037 -0.006523826 -0.005990050 0.002563772 0.007193881 0.002318736 -0.001999744 -0.015882827 -0.017014067 0.019844869 0.043908175 0.034502921 0.040960577 -0.011444775 -0.000345386 -0.013490690 0.011681208 0.010786416 -0.025362087 -0.011707770 -0.023409204 0.018227082 -0.002596014 0.002506885 0.003105643 0.011988447 0.016660849 0.002987598 -0.007957703 -0.009538021 -0.003860783 0.015393116 -0.010626757 0.001028877 0.007063915 0.004623246 -0.003023519 -0.004673830 -0.003826825 0.002531176 -0.002246815 0.005800016 -0.006571518 0.000778734 -0.004413720 0.004420356 0.001057782 -0.004840207 0.006801311 0.002485643 0.001311961 0.004328781 -0.005731019 -0.009823281 -0.002227435 -0.005202883 0.011940531 0.003269125 0.002691153 0.004437786 0.011610254 -0.001824293 0.001210706 -0.006982160 0.001160385 -0.000729865 -0.006438117 0.000446704 -0.001489746 0.000287135 0.003190576 0.004160489 -0.005477996 0.001029577 -0.004599240 0.003979427 0.001863636 -0.005287441 0.043908175 0.014423116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1214.99270918753 -1214.99286442631 -0.000155238783 -1214.99286440627 0.000000020041 -1214.99286528836 -0.000000882091 -1214.99295269637 -0.000087408012 -1214.99293909699 0.000013599386 -1214.99295259839 -0.000013501404 -1214.99295336821 -0.000000769819 -1214.99295344927 -0.000000081060 -1214.99295345290 -0.000000003633 -1214.99295345307 -0.000000000169 -1214.99295345318 -0.000000000114 -1214.99295345314 0.000000000040 -1214.99295345 13 1.210105988129e+03 -5.652315165420e+03 1.827412688178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 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 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 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0.90790 0.80381 0.75083 0.07775 0.11511 0.12417 1.17443 0.81406 0.77051 0.31704 0.82362 0.91731 0.81968 -0.09819 -0.12355 0.09168 1.17433 0.81409 0.74659 0.56913 0.92126 0.88573 0.82302 0.13782 0.12171 0.23214 1.17434 0.81407 0.75123 0.56588 0.90604 0.92204 0.79919 0.01348 0.17531 0.19750 1.17437 0.81403 0.76626 0.35978 0.77767 0.92917 0.87540 -0.05975 -0.14719 0.11900 1.17439 0.81405 0.75583 0.55434 0.91482 0.91522 0.78394 0.09251 0.15555 0.18650 1.17439 0.81401 0.75535 0.57657 0.93408 0.89058 0.78630 0.11986 0.11295 0.19899 1.17428 0.81438 0.72317 0.81467 0.93097 0.83460 0.92596 0.23301 0.16586 0.20923 0.51499 0.22976 0.50908 0.26188 0.50863 0.23157 0.51071 0.21645 0.51064 0.20783 0.47709 0.20876 0.49606 0.21728 0.50150 0.22409 0.51318 0.24627 0.50366 0.17982 0.50666 0.20658 0.50630 0.20694 0.50532 0.23467 0.50708 0.23217 0.50692 0.22334 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 S O O O N N 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 0.114231 -0.241794 -0.219968 -0.214832 -0.434856 -0.544412 0.019957 -0.272870 -0.369717 -0.681659 0.147781 0.493402 -0.425822 -0.319095 0.391260 -0.347135 -0.363078 -0.826126 0.255245 0.229039 0.259806 0.272837 0.281530 0.314145 0.286659 0.274409 0.240545 0.316513 0.286753 0.286755 0.260010 0.260749 0.269739 0.00000 2.58930155e+00 8.15988921e-01 1.98913508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5813 2.0740 0.5056 6.9189 -151.4424 -108.7286 -111.5137 11.3602 -8.0713 -3.1989 -27.5475 15.1663 12.3812 11.3602 -8.0713 -3.1989 36.7000 -31.1380 -4.9110 -20.4252 -41.2575 -16.7393 -35.5396 -21.0440 5.8721 -14.3792 -8640.1490 -1809.8723 -372.5362 429.1483 -469.6754 205.5979 -64.6883 -150.3369 -62.1340 -1561.9080 -1219.4445 -361.0101 -59.9035 -49.5018 22.3791 0 -1214.9929535 6.414E-9 8.627E-5 -20.4809261,11.2757962,9.20513,8.446005,-6.0008323,-2.3782677 C01 [X(C11H15N3O3S1)] 2.5893015 0.8159889 0.1989135 @ 0.000017639 -0.000049975 0.000026016 0.000064989 -0.000027238 0.000115879 0.000077423 -0.000205917 -0.000124242 0.000148425 0.000216655 0.000105047 0.000115480 -0.000100497 0.000000125 -0.000167352 -0.000134909 -0.000050075 -0.000151531 -0.000008161 0.000075871 0.000077288 0.000083371 0.000025180 -0.000087773 0.000014835 -0.000010191 -0.000005519 -0.000020913 0.000078884 0.000014206 0.000035215 -0.000247549 -0.000309855 0.000240749 -0.000006845 0.000110207 -0.000067631 0.000029210 0.000279248 -0.000000440 0.000081687 -0.000160909 0.000096706 -0.000001400 -0.000051696 -0.000072387 -0.000054158 -0.000041506 0.000007698 -0.000046285 -0.000021562 -0.000084877 -0.000023507 0.000017527 0.000046964 -0.000013172 -0.000046704 -0.000002742 -0.000007055 -0.000013194 -0.000005440 0.000036428 -0.000003152 -0.000017760 -0.000030774 0.000047370 -0.000017890 -0.000041033 -0.000065896 0.000033698 0.000087795 0.000073915 0.000052472 0.000077698 0.000083510 -0.000004972 -0.000020950 -0.000004965 -0.000003471 -0.000024882 -0.000094321 -0.000022034 -0.000040349 0.000039105 0.000030022 -0.000000405 0.000026593 -0.000020794 0.000002870 -0.000005022 -0.000012884 -0.000010549 0.000006805 0.000019913 0.000024718 0.000031225 0.000002636 -0.000013988 254.20099999999985 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000151396 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 0 1 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28716.inp" -scrdir="/scratch/" chk=000151396-Freq.chk nprocshared=8 mem=21GB #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 000151396 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 32 16 16 16 14 14 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 15.9949146 14.0030740 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 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 0 2 2 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 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| 0.000285 0.000092 0.075470 0.024538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.8034946659 218 504 218 71 71 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 33 33 33 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 0 254.20099999999985 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997354 0.000000 8.442896 7.699328 0.000000 9.087307 7.020388 2.283686 0.000000 3.352205 2.356304 6.395616 6.423929 0.000000 4.612916 2.848734 9.988212 9.643599 3.707747 0.000000 8.122398 6.699620 1.294984 1.293753 5.697750 9.149743 0.000000 3.276224 2.468220 8.878317 8.752500 2.486355 1.469365 8.132773 0.000000 2.845322 3.341571 9.438674 9.393190 3.284559 2.460855 8.745359 1.559116 0.000000 1.908373 4.011812 8.716918 8.930606 3.196665 3.878199 8.166836 2.633773 1.538459 0.000000 3.801274 1.266824 7.540914 7.244888 1.397975 2.512158 6.701772 1.558782 2.568456 3.098432 0.000000 4.362088 2.996766 5.027464 5.027720 1.412758 4.984571 4.286633 3.862464 4.580082 4.271345 2.534959 0.000000 4.450725 4.400073 4.174130 4.800533 2.424434 6.111863 3.770408 4.867491 5.454486 4.831422 3.770276 1.427025 0.000000 5.648643 2.917436 4.813275 4.186321 2.495890 5.471234 3.782857 4.604086 5.357190 5.224877 3.069965 1.425806 2.466242 0.000000 6.758331 5.328091 2.376434 2.376942 4.223074 7.701683 1.474851 6.661240 7.296780 6.773929 5.246565 2.811784 2.424166 2.437414 0.000000 5.755600 5.396777 2.773247 3.652323 3.719746 7.390468 2.491114 6.200346 6.775054 6.097179 4.980833 2.458050 1.401573 2.847742 1.414360 0.000000 6.722983 4.271054 3.654009 2.781734 3.761360 6.868812 2.494250 5.993821 6.695656 6.411704 4.470492 2.447216 2.826886 1.404927 1.412908 2.465838 0.000000 1.884634 6.112267 7.908637 8.833797 4.275730 6.314146 7.789323 4.903286 4.289369 2.877624 5.034448 4.808577 4.479967 6.058838 6.603798 5.505163 6.849374 0.000000 2.838448 3.290343 8.846929 8.961911 2.583082 2.095996 8.223650 1.107140 2.175351 2.903142 2.184131 3.970758 4.727037 4.945852 6.755407 6.106775 6.275696 4.611036 0.000000 3.819775 3.199031 9.739989 9.468462 3.782301 2.668487 8.947486 2.177602 1.108794 2.154557 2.837303 4.939177 5.962368 5.457468 7.534474 7.194738 6.781055 5.030044 3.080380 0.000000 3.095910 4.273048 10.414036 10.446946 4.202585 2.633433 9.764228 2.149925 1.104362 2.186293 3.495741 5.555003 6.349362 6.395668 8.307350 7.706840 7.744321 4.668637 2.454558 1.778228 0.000000 2.472699 3.613349 7.827728 7.960356 2.754662 4.273800 7.238106 2.968843 2.205942 1.104303 2.845598 3.560784 4.148299 4.401855 5.881163 5.309241 5.507042 2.944543 3.375402 2.497781 3.114948 0.000000 2.470000 4.935266 9.484476 9.734088 4.274482 4.640169 8.975769 3.567062 2.180824 1.102832 4.133784 5.268916 5.748785 6.171781 7.632791 6.949996 7.302570 3.016411 3.852893 2.523065 2.477108 1.797258 0.000000 2.455475 3.228244 6.712748 7.055063 1.036726 3.896660 6.189050 2.523687 3.134255 2.808725 2.059862 2.088749 2.547022 3.395008 4.741110 3.945835 4.535438 3.472782 2.256876 3.882491 3.900956 2.599408 3.870963 0.000000 5.269384 2.549217 10.115095 9.553930 4.030798 1.029140 9.182533 2.078024 2.786769 4.211971 2.668755 5.173452 6.430909 5.414971 7.770018 7.629045 6.793390 6.837575 2.965678 2.568886 3.110434 4.449217 4.903397 4.420407 0.000000 5.133085 3.170870 10.034584 9.682793 3.947103 1.026810 9.200778 2.096506 3.369391 4.685197 2.880884 5.143320 6.239634 5.598281 7.776889 7.481751 6.954413 6.880977 2.346086 3.674722 3.496650 5.042197 5.521626 4.156684 1.685130 0.000000 3.772642 4.901081 4.834656 5.773425 2.631762 6.141569 4.654825 4.812314 5.304253 4.552235 4.025963 2.186824 1.096655 3.457636 3.421615 2.166487 3.923481 3.739008 4.465734 5.978109 6.074993 4.050826 5.428289 2.298735 6.608629 6.279460 0.000000 5.958146 2.197540 5.787705 4.855868 2.739463 4.957885 4.670956 4.324581 5.117551 5.253608 2.776356 2.177304 3.450163 1.090957 3.434938 3.938544 2.179383 6.575494 4.861788 5.045860 6.152622 4.486664 6.183473 3.759035 4.731278 5.100400 4.351988 0.000000 6.186541 6.439604 2.427338 3.974160 4.607554 8.288693 2.689222 7.046938 7.559614 6.752976 5.933404 3.459584 2.184647 3.940198 2.170536 1.092844 3.446353 5.701150 6.844457 8.050821 8.438549 6.011258 7.543319 4.653222 8.593996 8.368342 2.522058 5.031102 0.000000 7.713529 4.730321 3.976749 2.436296 4.668580 7.461988 2.691291 6.728318 7.436231 7.247829 5.172852 3.447586 3.919717 2.180438 2.167236 3.445429 1.093223 7.853661 7.110465 7.394998 8.500690 6.316910 8.108204 5.518774 7.261448 7.530454 5.016339 2.533477 4.330962 0.000000 2.441739 6.877406 7.929027 9.102819 4.837532 6.998461 7.969293 5.598510 5.157487 3.853363 5.740247 5.272003 4.690673 6.596516 6.861101 5.623693 7.287123 1.100683 5.121897 5.990712 5.449430 3.963825 4.034861 3.940889 7.615360 7.456362 3.777041 7.220220 5.633490 8.334661 0.000000 2.493595 5.734651 6.979485 7.854171 3.890999 6.436446 6.835847 4.981986 4.468840 3.025633 4.775625 4.152166 3.766233 5.303707 5.695691 4.668209 5.974873 1.101835 4.837408 5.066842 5.073493 2.674480 3.295778 3.272294 6.845600 7.003820 3.189890 5.888805 4.892874 6.954685 1.803289 0.000000 2.483305 6.706528 8.769455 9.643172 5.113909 6.759390 8.641588 5.422118 4.515152 3.055335 5.692269 5.703068 5.471239 6.869968 7.485564 6.455642 7.675308 1.100939 5.236228 5.142438 4.770012 3.241957 2.781084 4.373585 7.226300 7.430433 4.798750 7.304736 6.652203 8.633017 1.798326 1.807728 0.000000 C11H15N3O3S 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 0 254.20099999999985 AuxInfo=1/0/N:18,13,14,16,17,9,10,12,15,8,11,6,5,7,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,15.1,16.1,17.1/rA:33SO1O1O1NNNCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s6;s8;s1s9;s2s5s8;s5;s12;s12;s7;s13s15;s14s15;s1;s8;s9;s9;s10;s10;s5;s6;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6326177 0.1735587 0.1427732 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= 10153 NPrTT= 51143 LenC2= 8754 LenP2D= 27774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1214.49259716896 -1213.88839883696 0.604198332000 -1212.48899252118 1.399406315772 -1214.68369240661 -2.194699885425 -1214.93797143865 -0.254279032038 -1214.90884726357 0.029124175080 -1214.88676367315 0.022083590422 -1214.99040717988 -0.103643506735 -1214.99256672269 -0.002159542814 -1214.99272959465 -0.000162871958 -1214.99276403562 -0.000034440965 -1214.99277026473 -0.000006229116 -1214.99277566136 -0.000005396626 -1214.99284724432 -0.000071582960 -1214.99284737216 -0.000000127838 -1214.99284758416 -0.000000212005 -1214.99284762244 -0.000000038275 -1214.99284782813 -0.000000205688 -1214.99284786447 -0.000000036341 -1214.99284786491 -0.000000000447 -1214.99284786500 -0.000000000089 -1214.99284786500 0.000000000000 -1214.99284787 22 1.210106517807e+03 -5.652316180248e+03 1.827413319910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 2818572288 MDV= 2533483433 LenX= 2533483433 LenY= 2533435468 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.07D+02 2.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.22D+02 6.77D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D+00 9.17D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 9.77D-04 4.48D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.95D-07 4.34D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.01D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 5.49D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.626 24.143 183.421 7.493 -18.453 106.881 492.356 58.387 403.195 29.785 -88.982 205.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.200S 2017-08-30T12:15:10.000+02:00 -88.10604 -18.79314 -18.79294 -18.76432 -14.20458 -14.06373 -13.98954 -10.02351 -9.98831 -9.97252 -9.96166 -9.95104 -9.94254 -9.94254 -9.94064 -9.93904 -9.92938 -9.92595 -7.70673 -5.72990 -5.72535 -5.71596 -1.10129 -0.97607 -0.94575 -0.88863 -0.82700 -0.81350 -0.75978 -0.74096 -0.71142 -0.70788 -0.66651 -0.63499 -0.59827 -0.59584 -0.56738 -0.54246 -0.53086 -0.51202 -0.48726 -0.48046 -0.46218 -0.45070 -0.44311 -0.43834 -0.42379 -0.42048 -0.41656 -0.40883 -0.40478 -0.40379 -0.39555 -0.38986 -0.37743 -0.36504 -0.35865 -0.34298 -0.33527 -0.33260 -0.32813 -0.29738 -0.29351 -0.26469 -0.25637 -0.25133 -0.23291 -0.23186 -0.22734 -0.22033 -0.19896 -0.13310 -0.06855 -0.06746 -0.02684 -0.01682 -0.00430 0.04049 0.05153 0.06054 0.07828 0.08534 0.08779 0.09385 0.11269 0.11599 0.12274 0.12579 0.12808 0.13660 0.14176 0.14306 0.15374 0.15908 0.16079 0.16968 0.17248 0.18383 0.18565 0.19723 0.20387 0.20847 0.22539 0.23485 0.24082 0.24930 0.25022 0.25634 0.27394 0.27793 0.27968 0.29379 0.30221 0.30475 0.31193 0.31917 0.32370 0.33162 0.33561 0.33950 0.34855 0.36388 0.36673 0.37620 0.38031 0.39599 0.39619 0.40436 0.40871 0.41371 0.45223 0.45907 0.46437 0.46877 0.47249 0.48356 0.49777 0.51127 0.52597 0.53381 0.53968 0.54728 0.57498 0.58704 0.59336 0.60313 0.60829 0.62325 0.63774 0.64341 0.67122 0.67914 0.69364 0.70044 0.72920 0.74070 0.74676 0.76684 0.77603 0.79302 0.82757 0.84903 0.85404 0.88824 0.89589 0.89969 0.90758 0.93720 0.94759 0.95037 0.95616 0.98400 0.99519 1.00792 1.02280 1.02490 1.04079 1.05679 1.08092 1.09803 1.11193 1.12988 1.15759 1.18260 1.22721 1.26080 1.26957 1.32630 1.35610 1.38581 1.42613 1.45906 1.48970 1.54976 1.70845 1.75216 5.12315 5.15791 5.23818 7.40559 22.25270 22.41481 22.50805 22.52530 22.53975 22.54794 22.59522 22.60308 22.63899 22.69131 22.74612 31.34977 31.47502 31.50394 41.45475 41.53604 41.56241 191.64618 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 S O O O N N 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 0.114273 -0.241817 -0.219968 -0.214837 -0.434931 -0.544394 0.019937 -0.272675 -0.369703 -0.681660 0.147695 0.493679 -0.425742 -0.319201 0.391247 -0.347260 -0.362966 -0.826128 0.255178 0.229032 0.259785 0.272825 0.281519 0.314130 0.286659 0.274403 0.240529 0.316432 0.286777 0.286720 0.260000 0.260731 0.269730 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 S O O O N N N C C C C C C C C C C C 0.114273 -0.241817 -0.219968 -0.214837 -0.120801 0.016669 0.019937 -0.017497 0.119114 -0.127316 0.147695 0.493679 -0.185213 -0.002769 0.391247 -0.060483 -0.076246 -0.035667 0.00000 -2.53143583e+00 1.00068140e+00 -4.37531419e-04 2.70626101e+02 2.41431465e+01 1.83421215e+02 7.49338795e+00 -1.84527717e+01 1.06880621e+02 -12.5552 -5.1086 -3.8546 -0.0017 -0.0012 0.0010 20.3907 34.1237 42.6738 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 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 20.1891 34.0538 42.5964 68.6793 72.3458 82.1149 108.1227 118.4083 120.6860 146.9054 177.6122 193.2040 202.3882 216.4574 231.1552 283.9980 313.4557 316.6411 346.1860 355.2534 416.9673 419.2469 503.9564 508.5845 512.6007 613.1164 620.5442 635.1836 658.2300 661.7035 668.8010 714.5318 724.3396 740.1498 765.0466 788.8361 812.4203 833.7478 852.5904 881.2381 898.3186 936.0233 967.1346 979.4484 983.0658 999.1752 1011.2244 1012.9624 1060.2118 1095.6167 1115.6944 1131.5598 1142.5561 1152.1691 1160.1519 1176.9065 1224.2066 1243.5321 1274.9725 1281.8381 1297.4765 1305.6196 1331.0075 1347.3543 1351.6675 1369.4544 1392.3325 1430.7608 1449.3434 1449.8686 1452.8537 1460.9176 1487.5132 1529.7237 1594.1399 1614.3132 1632.3891 1656.3501 2988.8122 3005.9425 3008.1973 3014.3831 3067.3062 3089.5679 3121.4269 3130.6566 3137.1186 3177.5132 3184.2348 3199.4716 3282.6654 3426.0403 3546.4298 3.9548 5.2265 5.0160 8.5451 5.5216 5.8606 5.0870 1.5921 5.5307 2.1456 3.9343 3.6326 2.0093 3.9924 2.1584 2.8735 2.9357 5.2679 3.9147 6.2195 3.2392 5.7509 3.6408 7.1831 3.4213 3.5265 6.1224 7.4891 3.1698 7.4231 4.7665 4.7673 1.5452 4.4082 7.1601 1.3384 2.6328 2.6564 1.3708 1.5511 3.0166 2.0120 1.2370 1.3210 1.3428 3.0996 1.3265 1.6558 2.1677 3.1017 1.3015 1.6812 2.5409 1.3971 1.7913 1.4110 4.5722 1.5877 1.6088 1.5616 1.4247 1.2676 1.3723 1.1877 4.7739 1.5290 4.8968 4.8212 1.0552 1.0785 1.0879 1.0576 2.6237 2.3091 7.7701 5.0643 3.2571 1.0863 1.0655 1.0321 1.0796 1.0581 1.1000 1.1066 1.1055 1.0909 1.1031 1.0904 1.0946 1.0962 1.0801 1.0457 1.0953 0.0009 0.0036 0.0054 0.0237 0.0170 0.0233 0.0350 0.0132 0.0475 0.0273 0.0731 0.0799 0.0485 0.1102 0.0679 0.1366 0.1699 0.3112 0.2764 0.4625 0.3318 0.5956 0.5448 1.0947 0.5297 0.7810 1.3890 1.7802 0.8092 1.9150 1.2562 1.4341 0.4776 1.4228 2.4692 0.4907 1.0239 1.0880 0.5871 0.7097 1.4343 1.0386 0.6817 0.7466 0.7646 1.8232 0.7992 1.0010 1.4356 2.1936 0.9545 1.2683 1.9543 1.0927 1.4205 1.1515 4.0373 1.4466 1.5408 1.5117 1.4131 1.2731 1.4324 1.2703 5.1388 1.6895 5.5930 5.8148 1.3060 1.3358 1.3529 1.3300 3.4205 3.1836 11.6340 7.7759 5.1136 1.7560 5.6079 5.4943 5.7562 5.6647 6.0973 6.2233 6.3463 6.2993 6.3965 6.4867 6.5389 6.6115 6.8577 7.2316 8.1166 2.4505 0.1086 0.5809 3.4822 3.0871 1.7659 2.7582 2.9215 2.3718 6.6051 1.8845 0.8823 17.7007 2.3349 33.5471 2.1127 37.4280 10.0044 3.1974 11.4395 0.5151 4.1958 2.7913 1.2153 13.5676 8.7215 2.8393 5.8860 28.7690 3.0810 24.5498 1.6432 314.2836 0.8001 43.8294 39.2500 35.0057 21.0741 74.8040 84.5428 8.8602 4.0857 16.5368 6.8021 0.3645 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