Gaussian 09 GINC-KIMIK2029 CBGUSER 000288476 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16437.inp" -scrdir="/scratch/" chk=000288476.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288476 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 14 17 18 28 18 5 6 8 7 10 9 14 11 13 12 19 17 18 15 20 12 21 22 16 23 24 16 25 26 27 1.7302 1.7241 1.3821 0.9952 1.2086 1.4397 1.4726 1.3789 1.4203 1.4318 1.4553 1.3684 1.4312 1.4319 1.4229 1.0927 1.3703 1.4704 1.3723 1.0901 1.3715 1.0892 1.0895 1.3718 1.0891 1.0784 1.4251 1.0889 1.0886 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 5 5 6 4 4 7 4 4 9 5 5 11 4 4 12 6 6 17 5 5 15 7 7 12 8 8 11 7 7 16 1 1 6 10 10 16 13 13 15 1 1 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 28 6 8 8 7 10 10 9 14 14 11 13 13 12 19 19 17 18 18 15 20 20 12 21 21 11 22 22 16 23 23 6 24 24 16 25 25 15 26 26 9 27 27 3 9 9 93.4576 112.1764 120.3252 120.2009 119.4636 118.6266 122.7358 118.6321 123.8533 124.0857 112.061 119.7167 119.4165 120.8657 120.6884 120.5903 118.7111 113.4699 123.2555 123.2672 120.7641 118.8922 120.3403 120.3932 118.6859 120.9195 120.3495 118.5532 121.097 120.5604 118.5534 120.886 110.8551 121.8801 127.2644 120.4802 120.8008 118.7186 120.1335 121.0272 118.8387 110.1413 122.7258 127.1327 119.0886 110.1553 130.724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 14 14 4 4 9 9 5 5 13 13 5 5 11 11 4 4 19 19 6 6 18 18 6 6 17 17 5 5 20 20 7 7 21 21 7 7 23 23 10 10 25 25 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 17 17 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 6 24 9 27 3 9 7 10 7 10 9 14 9 14 12 19 12 19 11 13 11 13 15 20 15 20 17 18 17 18 1 24 1 24 12 21 12 21 16 23 16 23 11 22 11 22 1 27 1 27 2 3 2 3 16 25 16 25 8 22 8 22 15 26 15 26 13 26 13 26 0.2015 -179.9952 -0.8809 178.9357 1.7095 179.8666 -177.0178 3.8454 1.8084 -177.3284 -117.7028 62.3363 63.4624 -116.4985 -1.4759 177.3438 177.3604 -3.8199 -0.8578 179.5073 178.3149 -1.3199 -179.7818 0.8849 1.0815 -178.2518 178.8312 -2.1282 -1.2038 177.8368 -179.5338 0.676 0.5013 -179.2889 -0.4321 -179.9933 179.1973 -0.3639 0.655 -179.5221 -178.9755 0.8474 0.1569 179.9405 -178.6847 1.099 1.3186 -178.4879 -177.7219 2.4717 142.8924 -39.2326 -38.1601 139.7149 -0.1515 -179.9031 179.1721 -0.5795 0.8053 -178.9727 -179.6434 0.5786 0.2879 -179.9988 -179.5308 0.1825 -0.5468 179.7337 179.21 -0.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7951 LenP2D= 26461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00580 0.01340 0.01580 0.01675 0.01706 0.01825 0.01848 0.01905 0.01949 0.01973 0.01987 0.02053 0.02085 0.02100 0.02119 0.02124 0.02152 0.02220 0.02232 0.02326 0.02392 0.03010 0.04706 0.06039 0.10948 0.14622 0.15852 0.15939 0.15997 0.16001 0.16006 0.16024 0.16085 0.16220 0.18627 0.21820 0.21992 0.22145 0.22686 0.23304 0.24196 0.24447 0.24620 0.25045 0.25945 0.26761 0.27512 0.28709 0.29968 0.34456 0.34869 0.34881 0.34911 0.34933 0.34954 0.35027 0.35385 0.35839 0.36238 0.36719 0.37402 0.38354 0.39020 0.39703 0.40203 0.41303 0.41872 0.42559 0.46068 0.47958 0.48142 0.48578 0.48758 0.49766 0.50567 0.52795 0.96357 RFO step: Lambda=-3.57261060D-08. 1 2 0.00112210 0.00000049 0.00000031 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.39960 3.36014 2.66816 1.87977 2.36630 2.73185 2.82486 2.64837 2.73960 2.70984 2.76615 2.61840 2.71010 2.71060 2.69981 2.07011 2.63061 2.79540 2.63943 2.06999 2.63518 2.07225 2.06978 2.63778 2.07268 2.05658 2.70301 2.07055 2.07034 2.05482 1.56799 1.88801 2.11570 2.08793 2.07917 2.07531 2.13985 2.06792 2.21342 2.12324 1.94652 2.08668 2.08073 2.11573 2.11601 2.07978 2.08710 1.97981 2.17217 2.12906 2.11234 2.07962 2.09118 2.10293 2.07563 2.10462 2.09717 2.08393 2.10205 2.11051 2.07122 2.10145 1.97138 2.07970 2.23172 2.10175 2.09469 2.08674 2.09298 2.10022 2.08997 1.95907 2.10246 2.22136 2.11717 1.94833 2.21760 0.00147 -3.11256 -0.00386 -3.12088 -0.00926 3.11885 -3.13844 -0.01258 -0.02713 3.09873 -1.21760 1.92457 1.95412 -1.18689 0.02359 3.13916 3.13554 -0.03208 0.01129 -3.13974 -3.11523 0.01693 -3.13844 -0.00702 -0.01252 3.11890 3.13794 -0.07292 -0.00418 3.06814 -3.14093 -0.02983 0.00116 3.11227 0.00864 -3.13735 -3.12333 0.01387 -0.00855 3.13685 3.12345 -0.01434 -0.00347 3.12882 -3.11893 0.01336 0.00531 3.12029 -3.06894 0.04604 3.06581 -0.09022 -0.15073 2.97642 -0.00061 3.14096 -3.13196 0.00961 -0.01284 3.13815 3.13322 0.00103 -0.00470 -3.14069 3.13303 -0.00297 0.00944 -3.13772 -3.13214 0.00389 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00013 -0.00001 -0.00012 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00003 0.00002 0.00002 -0.00002 0.00007 0.00005 0.00004 -0.00006 -0.00003 -0.00012 -0.00013 -0.00010 -0.00011 0.00081 0.00102 0.00078 0.00099 0.00003 0.00004 0.00005 0.00007 0.00008 0.00006 0.00009 0.00007 -0.00003 -0.00004 -0.00004 -0.00005 0.00024 0.00022 0.00005 0.00002 -0.00019 -0.00029 -0.00001 -0.00011 0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00006 -0.00005 0.00006 0.00004 0.00005 0.00003 -0.00007 -0.00006 -0.00005 -0.00004 0.00026 0.00029 0.00024 0.00026 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00006 -0.00008 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00004 0.00005 0.00004 -0.00009 0.00004 0.00003 0.00002 0.00003 -0.00001 -0.00006 0.00005 0.00003 0.00006 -0.00016 0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00007 0.00002 0.00022 -0.00018 -0.00003 -0.00004 -0.00002 0.00005 -0.00003 -0.00006 0.00009 0.00005 -0.00001 -0.00004 -0.00003 -0.00005 0.00008 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00004 0.00016 -0.00019 0.00000 0.00004 -0.00004 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00019 0.00005 -0.00020 0.00008 0.00000 -0.00010 -0.00002 -0.00010 -0.00023 -0.00032 0.00038 0.00032 0.00060 0.00053 0.00024 0.00008 0.00003 -0.00013 0.00016 -0.00002 0.00024 0.00006 0.00011 -0.00010 0.00003 -0.00019 -0.00007 0.00001 -0.00001 0.00007 -0.00009 0.00008 -0.00014 0.00002 -0.00008 0.00011 0.00010 0.00029 -0.00011 0.00005 -0.00029 -0.00013 -0.00017 -0.00016 -0.00001 0.00000 0.00016 -0.00014 0.00008 -0.00021 -0.00038 -0.00048 -0.00029 -0.00039 -0.00007 -0.00011 0.00015 0.00010 0.00009 0.00008 -0.00011 -0.00012 0.00007 0.00002 -0.00009 -0.00014 0.00002 0.00007 0.00006 0.00012 -0.00011 0.00013 0.00000 0.00002 0.00002 -0.00003 -0.00009 0.00008 0.00001 0.00006 -0.00011 0.00006 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00014 -0.00004 -0.00011 0.00006 -0.00008 0.00003 0.00023 -0.00019 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00008 0.00010 0.00006 0.00003 -0.00009 -0.00003 -0.00007 0.00009 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00006 0.00016 -0.00022 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00005 -0.00004 -0.00003 0.00007 0.00000 0.00005 -0.00005 0.00017 0.00012 -0.00014 0.00012 -0.00006 -0.00013 -0.00014 -0.00023 -0.00033 -0.00043 0.00119 0.00134 0.00138 0.00153 0.00027 0.00012 0.00008 -0.00006 0.00023 0.00003 0.00033 0.00013 0.00009 -0.00014 -0.00001 -0.00023 0.00018 0.00023 0.00004 0.00009 -0.00028 -0.00021 -0.00015 -0.00008 -0.00007 0.00012 0.00013 0.00033 -0.00015 0.00002 -0.00035 -0.00018 -0.00010 -0.00011 0.00004 0.00003 0.00009 -0.00020 0.00004 -0.00025 -0.00011 -0.00019 -0.00005 -0.00013 -0.00009 -0.00013 0.00014 0.00009 0.00001 0.00002 -0.00019 -0.00018 0.00005 0.00000 -0.00012 -0.00017 0.00007 0.00012 0.00011 0.00016 3.39949 3.36027 2.66815 1.87979 2.36632 2.73182 2.82477 2.64846 2.73961 2.70991 2.76604 2.61845 2.71006 2.71062 2.69976 2.07010 2.63058 2.79545 2.63940 2.06997 2.63523 2.07225 2.06979 2.63775 2.07269 2.05659 2.70304 2.07054 2.07034 2.05481 1.56795 1.88804 2.11584 2.08789 2.07906 2.07536 2.13977 2.06795 2.21366 2.12306 1.94647 2.08666 2.08071 2.11578 2.11599 2.07971 2.08720 1.97987 2.17221 2.12897 2.11231 2.07956 2.09127 2.10292 2.07566 2.10460 2.09721 2.08394 2.10200 2.11050 2.07122 2.10146 1.97144 2.07986 2.23150 2.10175 2.09474 2.08670 2.09302 2.10023 2.08992 1.95903 2.10242 2.22143 2.11717 1.94837 2.21755 0.00165 -3.11244 -0.00400 -3.12076 -0.00931 3.11872 -3.13858 -0.01281 -0.02746 3.09830 -1.21641 1.92591 1.95550 -1.18536 0.02386 3.13929 3.13562 -0.03214 0.01152 -3.13970 -3.11490 0.01706 -3.13836 -0.00716 -0.01253 3.11867 3.13812 -0.07270 -0.00414 3.06823 -3.14121 -0.03004 0.00101 3.11218 0.00856 -3.13723 -3.12320 0.01420 -0.00870 3.13687 3.12310 -0.01452 -0.00358 3.12870 -3.11889 0.01339 0.00540 3.12009 -3.06890 0.04579 3.06570 -0.09041 -0.15078 2.97629 -0.00070 3.14083 -3.13182 0.00970 -0.01283 3.13817 3.13303 0.00084 -0.00464 -3.14069 3.13291 -0.00314 0.00950 -3.13761 -3.13202 0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005271 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.194928e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 14 17 18 28 18 5 6 8 7 10 9 14 11 13 12 19 17 18 15 20 12 21 22 16 23 24 16 25 26 27 1.799 1.7781 1.4119 0.9947 1.2522 1.4456 1.4948 1.4015 1.4497 1.434 1.4638 1.3856 1.4341 1.4344 1.4287 1.0955 1.3921 1.4793 1.3967 1.0954 1.3945 1.0966 1.0953 1.3959 1.0968 1.0883 1.4304 1.0957 1.0956 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 18 5 5 6 4 4 7 4 4 9 5 5 11 4 4 12 6 6 17 5 5 15 7 7 12 8 8 11 7 7 16 1 1 6 10 10 16 13 13 15 1 1 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 28 6 8 8 7 10 10 9 14 14 11 13 13 12 19 19 17 18 18 15 20 20 12 21 21 11 22 22 16 23 23 6 24 24 16 25 25 15 26 26 9 27 27 3 9 9 89.8391 108.1753 121.2204 119.6295 119.1277 118.9064 122.6044 118.4833 126.8198 121.653 111.5272 119.5582 119.2172 121.2224 121.2384 119.1626 119.5822 113.4348 124.4563 121.9863 121.0282 119.1536 119.8157 120.4888 118.9249 120.5858 120.1592 119.4002 120.4385 120.9233 118.6719 120.4044 112.952 119.158 127.8679 120.4217 120.0167 119.5616 119.9188 120.334 119.7465 112.2462 120.462 127.2745 121.3049 111.6309 127.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 14 14 4 4 9 9 5 5 13 13 5 5 11 11 4 4 19 19 6 6 18 18 6 6 17 17 5 5 20 20 7 7 21 21 7 7 23 23 10 10 25 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 14 14 17 17 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 6 24 9 27 3 9 7 10 7 10 9 14 9 14 12 19 12 19 11 13 11 13 15 20 15 20 17 18 17 18 1 24 1 24 12 21 12 21 16 23 16 23 11 22 11 22 1 27 1 27 2 3 2 3 16 25 16 25 8 22 8 22 15 26 15 26 13 26 13 0.0845 -178.3365 -0.2211 -178.8134 -0.5303 178.6969 -179.8196 -0.7208 -1.5547 177.5441 -69.7635 110.2698 111.9631 -68.0037 1.3519 179.8607 179.6533 -1.8379 0.6467 -179.8936 -178.4896 0.9701 -179.8195 -0.4023 -0.7171 178.7001 179.7909 -4.1782 -0.2395 175.7913 -179.9623 -1.709 0.0664 178.3197 0.4949 -179.7569 -178.9537 0.7946 -0.4899 179.728 178.9605 -0.8216 -0.1989 179.2681 -178.7015 0.7655 0.3042 178.7794 -175.8373 2.6379 175.658 -5.1694 -8.6362 170.5364 -0.0349 179.9639 -179.4482 0.5505 -0.7357 179.8029 179.5203 0.0588 -0.2691 -179.9482 179.5092 -0.1699 0.5406 -179.7783 -179.4581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22429999999986 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469070 0.000000 4.937083 2.234953 0.000000 3.992391 4.275553 3.168263 0.000000 4.778763 5.122556 4.261178 1.439707 0.000000 2.559586 3.635377 3.152471 1.472639 2.526341 0.000000 6.155303 6.127285 4.945701 2.459542 1.420299 3.812616 0.000000 4.897041 4.630287 2.887830 1.378881 2.443623 2.463241 2.814595 0.000000 2.545078 2.339405 2.437557 2.583436 3.669180 1.455264 4.899838 3.221210 0.000000 4.609331 5.401668 5.110537 2.520356 1.431789 2.959435 2.452789 3.767265 4.006334 0.000000 6.774673 6.378970 4.753804 2.819653 2.465925 4.291330 1.431177 2.424426 5.258677 3.765091 0.000000 6.253871 5.725164 3.834811 2.434916 2.829578 3.779117 2.432150 1.422939 4.580767 4.260330 1.371484 0.000000 7.139884 7.191082 6.219841 3.770948 2.462802 4.988449 1.431913 4.246475 6.079378 2.809844 2.490254 3.741085 0.000000 1.730154 4.618820 4.437123 2.509919 3.212570 1.368352 4.534602 3.528865 2.342228 3.244312 5.168310 4.771199 5.543597 0.000000 5.831674 6.544853 6.302787 3.767589 2.437910 4.331205 2.815226 4.881140 5.344168 1.372330 4.246244 5.076279 2.423900 4.518233 0.000000 7.006897 7.370488 6.793655 4.266718 2.827554 5.192032 2.435058 5.079167 6.260763 2.428603 3.742517 4.866871 1.371756 5.537814 1.425074 0.000000 1.724126 2.817684 3.580015 3.756268 4.745096 2.363044 6.071948 4.467607 1.370313 4.800480 6.530924 5.863682 7.174266 2.515125 6.099777 7.187021 0.000000 3.973021 1.382093 1.208587 3.082309 4.138110 2.574259 5.113379 3.298029 1.470422 4.687049 5.238103 4.467021 6.318448 3.733681 5.934063 6.660964 2.500093 0.000000 4.813406 4.408906 2.504288 2.151484 3.441317 2.682150 3.906771 1.092718 3.076394 4.665679 3.400183 2.170872 5.338590 3.718740 5.864856 6.151387 4.226163 3.035644 0.000000 3.741811 4.957765 5.041724 2.749064 2.178623 2.600591 3.436250 4.118340 3.487787 1.090052 4.639434 4.900935 3.899788 2.642912 2.140742 3.421134 4.031463 4.380119 4.839022 0.000000 7.855385 7.326283 5.638020 3.908795 3.443421 5.380358 2.175120 3.420366 6.327933 4.625730 1.089204 2.145340 2.702508 6.231080 4.866669 4.069010 7.612978 6.219642 4.306598 5.578437 0.000000 7.026471 6.262196 4.170126 3.405912 3.918649 4.628879 3.429827 2.166499 5.280902 5.349469 2.147425 1.089487 4.634326 5.626806 6.143859 5.844213 6.549401 5.003020 2.468688 5.970285 2.493877 0.000000 8.166601 8.036193 6.904570 4.631483 3.440260 5.942656 2.174213 4.865352 7.015782 3.898852 2.700465 4.066517 1.089067 6.539294 3.420348 2.145122 8.163947 7.142564 5.935937 4.988773 2.454307 4.778725 0.000000 2.475351 5.653930 5.317094 2.869525 3.255303 2.196010 4.447623 3.872018 3.385986 3.194957 5.153741 4.924209 5.317661 1.078440 4.300849 5.258787 3.567950 4.721392 4.207610 2.743566 6.151985 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6.195999 4.626458 4.351411 0.000000 4.263818 4.076926 3.427868 2.758966 2.187832 2.631692 3.470795 4.149752 2.821459 1.095389 4.673961 4.939373 3.929155 3.410574 2.161515 3.445967 3.667964 3.183481 4.858273 0.000000 7.996119 7.776820 5.568619 3.952628 3.480342 5.446880 2.186428 3.446645 6.443244 4.661832 1.096587 2.168695 2.721188 6.273404 4.910308 4.112060 7.731893 6.416379 4.345149 5.623160 0.000000 6.934926 7.370536 5.372693 3.447624 3.952563 4.682954 3.452433 2.185657 5.765392 5.385573 2.166043 1.095279 4.662106 5.276868 6.195593 5.895628 6.884911 5.997463 2.507187 6.016926 2.507334 0.000000 8.514457 7.810154 5.780718 4.674551 3.475913 6.014540 2.184066 4.902996 6.792146 3.930651 2.716933 4.105773 1.096816 6.932904 3.446192 2.168200 8.074310 6.607730 5.980102 5.025944 2.476851 4.813054 0.000000 2.515659 5.797560 5.286848 2.868206 3.860089 2.226101 4.925479 3.277945 3.412188 4.323993 5.163560 4.472872 6.088614 1.088293 5.590574 6.370744 3.584032 4.771331 3.155541 3.988232 6.174379 5.114150 6.959197 0.000000 6.682025 5.812260 4.979279 4.686768 3.456235 5.031418 3.942056 5.903590 5.197619 2.163912 5.375965 6.196322 3.433900 5.805265 1.095686 2.189271 6.050990 5.121496 6.832855 2.489503 5.987550 7.274349 4.345710 6.191223 0.000000 8.481163 7.482111 5.970420 5.400961 3.955674 6.326954 3.457086 6.194521 6.794645 3.440289 4.663155 5.893243 2.166419 7.213878 2.191185 1.095575 7.909711 6.559306 7.273287 4.342703 4.814630 6.820798 2.504264 7.398568 2.514524 0.000000 2.510860 2.523845 4.106631 4.819518 5.556631 3.436202 6.950423 5.727397 2.225678 5.300405 7.590969 7.074091 7.881412 3.590097 6.468837 7.683038 1.087362 2.861220 5.586227 4.396646 8.667841 7.841949 8.920469 4.625962 6.620305 8.603263 0.000000 5.497864 0.994731 2.376134 5.115409 5.338988 4.543392 6.352756 5.965231 3.244100 5.084010 7.043407 6.880528 6.990360 5.599940 5.864759 6.781418 3.734055 1.964489 6.165897 4.624994 7.927821 7.665546 7.880305 6.649885 6.046586 7.543473 3.481636 0.000000 0.6070062 0.2770950 0.2489448 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7962 LenP2D= 26472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1124.70779985714 -1124.69668457783 0.011115279314 -1124.92061020938 -0.223925631550 -1124.10613112670 0.814479082673 -1124.99245618902 -0.886325062320 -1125.07019369588 -0.077737506860 -1125.07278413023 -0.002590434344 -1125.07305840495 -0.000274274724 -1125.07316126188 -0.000102856931 -1125.07317129543 -0.000010033549 -1125.07310436112 0.000066934308 -1125.07310338187 0.000000979254 -1125.07310486666 -0.000001484795 -1125.07310491853 -0.000000051869 -1125.07310498642 -0.000000067888 -1125.07310498900 -0.000000002575 -1125.07310498937 -0.000000000373 -1125.07310498936 0.000000000008 -1125.07310498940 -0.000000000041 -1125.07310499 19 1.121514044359e+03 -5.286738785215e+03 1.717049341557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18032891e-01 -3.29735917e-01 -4.30258281e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 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 0.030626770 -0.027217212 -0.037396456 0.018261851 -0.023073236 0.012811867 -0.035061304 0.060471682 0.010509070 -0.000084609 -0.011227187 -0.003310457 0.011216824 -0.004704731 -0.003854093 -0.000527736 0.012946562 0.015214153 -0.015709367 0.007511040 0.003754705 -0.001431247 0.017616848 0.002155524 -0.019362008 0.010047472 0.003723278 0.014665259 0.006877000 -0.002120222 -0.013391994 -0.009603809 0.001208652 0.012692223 0.011789872 -0.000621300 -0.000304475 0.015600419 0.001580797 -0.011565509 0.000915582 -0.000905424 -0.012077335 -0.011042149 0.001442975 -0.002506736 -0.016474293 -0.001481544 0.008504333 0.002211674 0.012088432 0.027310545 -0.041034334 -0.005857000 -0.000062282 -0.001092248 -0.001718565 0.002099268 -0.001558611 -0.000503888 -0.004482837 0.002004265 0.000989389 -0.001108871 0.003797853 0.000491095 -0.004473814 0.002192577 0.001127343 -0.002119512 -0.002020879 -0.005533553 0.001277911 -0.004549840 -0.000355356 -0.004505578 -0.002008881 0.000660147 0.003860489 -0.001656771 -0.000505437 -0.001740261 0.003281333 -0.003594132 0.060471682 0.013625645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.09022129939 -1125.09023913148 -0.000017832089 -1125.09023849966 0.000000631824 -1125.09023933093 -0.000000831271 -1125.09023936934 -0.000000038407 -1125.09023939274 -0.000000023399 -1125.09023939405 -0.000000001318 -1125.09023939403 0.000000000020 -1125.09023939406 -0.000000000021 -1125.09023939 9 1.120466358489e+03 -5.266053898867e+03 1.707406866633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22732 0.97796 1.00759 1.09844 0.83270 1.79662 1.80347 1.79526 0.21040 0.20993 0.21053 0.68533 0.76502 0.66882 0.47051 0.76281 0.41450 1.13237 0.85938 0.95232 0.89445 1.17648 1.23948 1.02759 0.42052 0.48604 0.25352 1.13255 0.85911 0.97774 0.86386 1.08394 1.04293 1.24265 0.28704 0.35635 0.37790 1.17433 0.81379 0.75213 0.44761 0.87818 0.92375 0.80191 -0.18768 -0.09046 0.17535 1.17435 0.81371 0.75204 0.49526 0.90021 0.91681 0.78569 -0.16022 -0.05766 0.18177 1.17435 0.81380 0.75087 0.43692 0.89743 0.81013 0.89342 -0.20342 0.17992 -0.14590 1.17435 0.81379 0.75472 0.45377 0.90559 0.91858 0.78193 -0.26647 -0.10227 0.17314 1.17439 0.81399 0.75273 0.56230 0.91919 0.91640 0.77597 0.16785 0.08863 0.24769 1.17431 0.81391 0.74931 0.44049 0.89471 0.84352 0.88359 -0.15378 0.17300 -0.03933 1.17437 0.81394 0.75240 0.56276 0.93302 0.91055 0.77283 0.17053 0.06032 0.22955 1.17438 0.81398 0.75253 0.57263 0.92980 0.90956 0.77255 0.19421 0.09571 0.24206 1.17440 0.81414 0.75364 0.52516 0.90266 0.93482 0.77287 -0.01337 0.15026 0.22563 1.17438 0.81398 0.75219 0.56088 0.91800 0.92237 0.77134 0.16091 0.12514 0.23795 1.17441 0.81399 0.74159 0.78772 0.80722 0.83013 0.96348 0.14963 0.29178 0.20449 1.17441 0.81412 0.75446 0.53056 0.90213 0.93615 0.76733 -0.01157 0.15783 0.22982 1.17441 0.81414 0.75375 0.53831 0.91237 0.92376 0.76986 0.08031 0.04274 0.23741 1.17441 0.81398 0.74407 0.80080 0.95074 0.81421 0.82940 0.19672 0.26839 0.08790 1.17462 0.81376 0.80192 0.26397 0.79004 0.74825 0.90533 0.10786 0.15206 0.15238 0.51553 0.23893 0.51601 0.24030 0.51574 0.24591 0.51606 0.25683 0.51590 0.24777 0.50661 0.20364 0.51625 0.25735 0.51623 0.25653 0.50329 0.19415 0.47264 0.14291 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 S O O 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 0.321745 -0.442135 -0.224074 0.311097 0.198040 0.392480 0.392867 -0.419139 0.220263 -0.380257 -0.457413 -0.240201 -0.437150 -0.764435 -0.255230 -0.247057 -0.680632 0.089815 0.245536 0.243696 0.238346 0.227103 0.236326 0.289747 0.226403 0.227243 0.302562 0.384453 0.00000 2.31791419e-01 -1.55462909e-01 -2.51205640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5892 -0.3951 -0.6385 0.9544 -98.1969 -103.1359 -107.2881 -2.2094 0.9095 -5.8162 4.6767 -0.2623 -4.4144 -2.2094 0.9095 -5.8162 -94.9566 17.3140 62.8844 -43.3717 0.0027 45.1118 9.0942 -2.5306 17.8546 0.4425 -3714.2253 -1097.8771 -1067.7523 50.2163 219.8927 109.3294 83.0880 344.9408 78.6221 -824.9960 -845.6148 -425.6024 23.7758 71.2854 24.7616 0 -1125.0902394 7.456E-9 2.139E-5 3.4770324,-0.195019,-3.2820134,-1.642645,0.6761696,-4.3241815 C01 [X(C15H10O2S1)] 0.2317914 -0.1554629 -0.2512056 @ -0.000019609 0.000026751 -0.000028241 0.000008830 0.000000923 -0.000003498 -0.000018771 0.000012912 0.000004019 0.000027301 -0.000031622 -0.000002420 -0.000001903 0.000038271 -0.000009434 0.000001017 -0.000008199 0.000079838 -0.000015659 0.000023136 0.000015847 -0.000021178 0.000039455 -0.000018337 -0.000018283 0.000041512 -0.000078014 0.000011525 -0.000041413 0.000012431 -0.000018227 -0.000030414 -0.000009817 0.000029737 -0.000006472 -0.000000526 -0.000000493 -0.000018943 0.000011507 0.000048161 -0.000034805 -0.000014631 0.000021794 0.000002196 -0.000003819 -0.000007833 0.000019549 -0.000008193 -0.000015770 -0.000020102 0.000040667 0.000018513 -0.000031044 -0.000009690 0.000001256 -0.000012077 -0.000001057 -0.000003365 0.000011982 -0.000004985 0.000001283 0.000003631 0.000008808 -0.000005737 0.000003234 0.000001856 -0.000001426 -0.000000876 0.000001991 -0.000024429 0.000007264 0.000007037 -0.000004486 0.000000209 0.000001022 0.000002758 -0.000003623 0.000007666 0.000002317 0.000006782 -0.000006614 0.000002677 0.000001785 0.000006587 244.22429999999986 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000288476 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17846.inp" -scrdir="/scratch/" chk=000288476-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288476 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000155 0.000040 0.056901 0.013130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.621380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.0904421004 208 484 208 66 66 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 28 28 28 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 0 244.22429999999986 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516230 0.000000 5.076414 2.323532 0.000000 4.101869 4.579074 3.058698 0.000000 5.068016 4.943917 3.257587 1.445630 0.000000 2.664645 3.786257 3.070691 1.494849 2.562158 0.000000 6.431040 6.110092 4.116739 2.493531 1.449735 3.875980 0.000000 4.839167 5.499802 3.796698 1.401458 2.461136 2.497627 2.839926 0.000000 2.640773 2.391986 2.447193 2.645741 3.412114 1.463785 4.764325 3.643273 0.000000 5.069074 4.679202 3.475588 2.525904 1.433987 2.994008 2.478088 3.789295 3.452898 0.000000 6.908003 6.814641 4.681429 2.856079 2.491929 4.350331 1.434123 2.446942 5.368954 3.789474 0.000000 6.237750 6.559136 4.552961 2.466156 2.857441 3.824178 2.455728 1.428678 4.922064 4.290343 1.394476 0.000000 7.507628 6.853915 4.935360 3.801626 2.487826 5.049809 1.434387 4.274189 5.787583 2.833856 2.499359 3.770982 0.000000 1.798992 4.727184 4.410711 2.515617 3.571894 1.385596 4.823574 3.200358 2.356060 3.905912 5.200204 4.543350 5.986598 0.000000 6.366401 5.616975 4.407305 3.799028 2.464139 4.390724 2.846421 4.924635 4.756025 1.396726 4.280362 5.124737 2.446641 5.255758 0.000000 7.486827 6.647979 5.061024 4.305394 2.860174 5.258783 2.462456 5.124647 5.789980 2.453578 3.775731 4.917962 1.395855 6.169031 1.430370 0.000000 1.778109 2.746707 3.680850 3.821952 4.641572 2.387735 6.042256 4.737504 1.392058 4.514147 6.643028 6.103065 7.042810 2.525881 5.776975 6.938524 0.000000 4.064156 1.411927 1.252191 3.197880 3.629176 2.604049 4.787133 4.115211 1.479263 3.613618 5.430740 5.158084 5.658610 3.765148 4.702044 5.628253 2.511503 0.000000 4.575030 5.641078 4.208311 2.158779 3.452619 2.685933 3.935267 1.095458 3.740326 4.679067 3.433255 2.187784 5.369583 3.102514 5.903090 6.195999 4.626458 4.351411 0.000000 4.263817 4.076926 3.427868 2.758967 2.187833 2.631693 3.470795 4.149752 2.821458 1.095390 4.673962 4.939374 3.929156 3.410573 2.161515 3.445967 3.667963 3.183482 4.858274 0.000000 7.996120 7.776820 5.568619 3.952628 3.480342 5.446881 2.186429 3.446646 6.443244 4.661831 1.096588 2.168694 2.721188 6.273405 4.910309 4.112060 7.731893 6.416380 4.345149 5.623161 0.000000 6.934927 7.370536 5.372692 3.447624 3.952563 4.682955 3.452433 2.185657 5.765392 5.385572 2.166043 1.095279 4.662106 5.276869 6.195594 5.895628 6.884911 5.997464 2.507187 6.016927 2.507334 0.000000 8.514458 7.810155 5.780718 4.674551 3.475913 6.014541 2.184067 4.902997 6.792146 3.930650 2.716934 4.105773 1.096816 6.932904 3.446192 2.168200 8.074311 6.607731 5.980103 5.025944 2.476851 4.813054 0.000000 2.515659 5.797561 5.286848 2.868206 3.860089 2.226101 4.925478 3.277945 3.412188 4.323993 5.163560 4.472872 6.088614 1.088294 5.590574 6.370744 3.584032 4.771332 3.155542 3.988232 6.174380 5.114151 6.959198 0.000000 6.682024 5.812260 4.979278 4.686767 3.456234 5.031418 3.942055 5.903590 5.197619 2.163912 5.375965 6.196321 3.433900 5.805264 1.095685 2.189270 6.050990 5.121496 6.832855 2.489503 5.987550 7.274348 4.345709 6.191223 0.000000 8.481163 7.482111 5.970420 5.400961 3.955674 6.326954 3.457086 6.194521 6.794644 3.440289 4.663155 5.893243 2.166419 7.213878 2.191185 1.095575 7.909711 6.559306 7.273288 4.342703 4.814631 6.820798 2.504264 7.398567 2.514523 0.000000 2.510859 2.523845 4.106631 4.819519 5.556632 3.436203 6.950423 5.727396 2.225679 5.300406 7.590969 7.074091 7.881413 3.590096 6.468838 7.683039 1.087362 2.861221 5.586227 4.396646 8.667842 7.841950 8.920469 4.625962 6.620305 8.603263 0.000000 5.497863 0.994731 2.376135 5.115409 5.338988 4.543393 6.352756 5.965231 3.244101 5.084010 7.043408 6.880528 6.990361 5.599940 5.864760 6.781418 3.734055 1.964489 6.165898 4.624994 7.927822 7.665547 7.880306 6.649885 6.046586 7.543474 3.481637 0.000000 C15H10O2S 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 0 244.22429999999986 AuxInfo=1/0/N:16,15,12,13,11,10,8,14,17,7,5,4,6,9,18,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s5;s7;s8s11;s7;s1s6;s10;s13s15;s1s9;s2s3s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6070062 0.2770950 0.2489448 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= 8778 NPrTT= 44958 LenC2= 7962 LenP2D= 26472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.17D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1124.72756349984 -1124.54038090954 0.187182590301 -1124.84028560051 -0.299904690978 -1124.92428028284 -0.083994682327 -1125.06769673484 -0.143416451998 -1125.08533779324 -0.017641058398 -1125.08974653984 -0.004408746601 -1125.09011294959 -0.000366409751 -1125.09017561964 -0.000062670053 -1125.09018016223 -0.000004542591 -1125.09031924980 -0.000139087561 -1125.09031877252 0.000000477280 -1125.09031954804 -0.000000775522 -1125.09031969444 -0.000000146405 -1125.09031973630 -0.000000041854 -1125.09031973779 -0.000000001490 -1125.09031973813 -0.000000000343 -1125.09031973815 -0.000000000020 -1125.09031973814 0.000000000007 -1125.09031974 19 1.120465757943e+03 -5.266052624939e+03 1.707406105158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810744. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 5.82D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 2.00D+02 3.04D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.16D+00 9.64D-02. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 1.65D-03 7.21D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 4.51D-07 4.29D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 6.35D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 1.67D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.715 11.219 181.263 17.615 -20.220 134.124 480.942 28.406 388.178 66.838 -61.631 272.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.700S 2018-04-14T13:10:37.000+02:00 -88.13818 -18.80942 -18.76657 -10.04224 -9.95063 -9.94235 -9.94169 -9.93858 -9.92295 -9.91719 -9.91541 -9.90682 -9.90634 -9.90574 -9.90540 -9.90506 -9.90466 -9.90286 -7.73975 -5.76132 -5.75658 -5.75193 -1.01510 -0.93526 -0.83001 -0.79409 -0.74743 -0.72089 -0.70543 -0.67813 -0.67030 -0.64358 -0.59457 -0.56640 -0.55392 -0.54521 -0.53626 -0.49756 -0.48191 -0.45920 -0.44643 -0.44013 -0.41398 -0.40500 -0.39924 -0.39442 -0.38558 -0.37844 -0.37096 -0.36810 -0.35511 -0.34860 -0.34463 -0.34169 -0.33203 -0.32421 -0.29738 -0.29045 -0.28902 -0.27594 -0.25753 -0.24281 -0.23332 -0.22875 -0.22003 -0.19238 -0.09092 -0.07207 -0.04770 -0.03807 -0.01649 0.00166 0.03578 0.04438 0.04814 0.05200 0.10110 0.10791 0.11404 0.12175 0.12808 0.13244 0.13540 0.14111 0.14474 0.15433 0.15952 0.17664 0.20105 0.20742 0.21351 0.21758 0.22677 0.23133 0.23816 0.24084 0.25527 0.26767 0.27124 0.27746 0.27891 0.29578 0.30398 0.30829 0.31922 0.32677 0.32777 0.33508 0.34109 0.34920 0.35372 0.36347 0.36896 0.37336 0.37813 0.38266 0.39242 0.39484 0.40338 0.40962 0.41244 0.41987 0.42675 0.43806 0.43869 0.44688 0.45615 0.46397 0.47928 0.48633 0.49150 0.50451 0.51813 0.52122 0.54387 0.55435 0.56354 0.57344 0.57847 0.59897 0.60967 0.61473 0.62262 0.63013 0.64601 0.65425 0.66321 0.68124 0.70736 0.71612 0.72886 0.75830 0.76784 0.77740 0.81769 0.82037 0.83858 0.84766 0.86388 0.89332 0.91496 0.94599 0.95772 0.96284 0.96619 0.98885 1.00784 1.01431 1.02357 1.03930 1.07036 1.10031 1.12834 1.16562 1.18065 1.19851 1.22281 1.23166 1.26322 1.28204 1.29017 1.33257 1.45206 1.48368 1.61755 1.74169 5.06810 5.09653 5.19999 7.35708 22.25736 22.45062 22.48142 22.52879 22.56311 22.57767 22.59362 22.62269 22.64273 22.67650 22.70599 22.72476 22.73346 22.76960 22.79916 41.46213 41.55513 191.60519 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 S O O 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 0.321795 -0.442138 -0.224064 0.310934 0.197915 0.392457 0.392838 -0.419065 0.220410 -0.380139 -0.457404 -0.240191 -0.437071 -0.764607 -0.255229 -0.247079 -0.680777 0.089861 0.245541 0.243685 0.238339 0.227117 0.236305 0.289789 0.226426 0.227268 0.302634 0.384450 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 C C C C C C C C C C C C C C C 0.321795 -0.057688 -0.224064 0.310934 0.197915 0.392457 0.392838 -0.173524 0.220410 -0.136454 -0.219065 -0.013074 -0.200767 -0.474818 -0.028803 -0.019812 -0.378143 0.089861 0.00000 -2.74026744e-01 -6.15160380e-02 -2.49257065e-01 2.35715164e+02 1.12193530e+01 1.81263009e+02 1.76146667e+01 -2.02201821e+01 1.34123682e+02 -5.3628 0.0009 0.0017 0.0018 7.8173 8.6037 25.7891 43.0631 58.5881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7152 43.0565 58.5877 83.2539 134.3935 153.8453 178.7353 196.7464 245.3423 286.1826 288.7037 376.4556 409.7305 426.3072 452.7343 473.7196 490.2526 511.9448 521.9682 573.2151 580.6394 601.3832 629.7396 652.6814 661.6681 690.4594 715.7316 747.2209 765.8987 776.1557 788.0102 792.7826 814.1274 818.9404 821.9657 833.9846 883.8770 919.6001 924.6885 965.1758 984.4058 988.0094 994.5393 1024.7928 1058.3165 1094.8360 1128.9213 1151.9728 1172.9061 1174.4341 1186.4304 1235.3162 1245.0116 1267.9718 1292.9277 1362.9978 1387.6316 1409.3850 1417.4943 1436.8511 1447.6557 1468.2281 1512.0022 1534.8767 1590.4284 1595.8455 1632.0350 1652.8600 3120.1421 3123.4262 3129.9409 3137.7714 3145.1514 3159.4086 3162.0308 3236.0949 3249.5896 3531.5220 6.7060 10.0290 6.0539 7.0707 4.9833 5.1352 4.2467 5.4641 7.7721 5.4190 6.2653 8.2914 4.5059 3.8489 3.7150 3.2896 5.5754 6.2715 5.5381 3.6471 1.3418 6.9738 4.6484 4.3805 3.9996 4.8743 1.5416 1.3058 3.5132 4.6788 4.0187 2.1026 3.3200 1.8132 1.5876 4.1588 1.7391 1.5036 4.9506 1.3671 1.3772 4.8080 1.3376 2.5914 2.3097 2.1873 1.3948 1.3587 1.1477 1.2221 1.2939 1.7821 1.7526 1.6751 2.5669 2.5322 4.1564 3.7167 5.4116 2.8005 2.8684 4.9214 4.1916 7.9846 7.7038 5.3438 6.6359 8.8915 1.0859 1.0863 1.0880 1.0917 1.0948 1.0994 1.1004 1.0958 1.0964 1.0642 0.0026 0.0110 0.0122 0.0289 0.0530 0.0716 0.0799 0.1246 0.2756 0.2615 0.3077 0.6923 0.4457 0.4121 0.4486 0.4349 0.7895 0.9684 0.8890 0.7060 0.2665 1.4860 1.0861 1.0995 1.0317 1.3691 0.4653 0.4296 1.2142 1.6607 1.4703 0.7786 1.2965 0.7165 0.6320 1.7042 0.8005 0.7492 2.4940 0.7503 0.7863 2.7653 0.7795 1.6034 1.5242 1.5447 1.0474 1.0623 0.9303 0.9931 1.0731 1.6023 1.6006 1.5868 2.5282 2.7716 4.7154 4.3497 6.4064 3.4066 3.5418 6.2507 5.6459 11.0828 11.4811 8.0182 10.4138 14.3118 6.2287 6.2439 6.2798 6.3330 6.3806 6.4655 6.4821 6.7612 6.8212 7.8198 0.0122 0.7450 1.0376 0.1774 1.0313 0.3582 1.6633 0.0364 0.7825 1.6134 1.1207 6.3524 2.1596 6.1371 9.0324 0.2413 23.6948 3.8691 8.7662 3.5860 80.6959 22.7537 18.6235 15.3491 34.5553 5.3159 7.1390 1.6192 25.6553 6.3958 13.7867 62.4496 19.4128 59.4859 32.3283 31.9615 4.2968 1.6223 43.3087 1.8482 0.9985 209.0398 0.3188 11.7097 10.5233 66.6969 51.5444 0.7828 10.6967 19.4303 0.3315 3.0750 3.3714 3.7172 24.2592 10.9817 41.3344 5.5624 0.1690 2.7179 10.8529 39.3824 8.0776 8.2085 0.4441 4.1844 0.2125 294.6808 1.7041 1.2132 3.4992 16.5387 37.3769 42.3097 20.0610 2.1903 7.2277 42.9956 16 8 8 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 0.06 0.09 -0.13 -0.12 -0.16 0.26 -0.03 -0.05 0.08 0.00 0.04 0.03 0.01 -0.01 -0.03 0.01 0.03 0.00 0.01 0.01 -0.01 -0.01 0.11 0.13 -0.02 -0.01 0.05 0.02 -0.07 -0.12 -0.01 0.08 0.09 -0.02 0.13 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