Gaussian 09 GINC-KIMIK2033 CBGUSER 000234888 EM64L-G09RevD.01 18-Dec-2017 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 212.2503999999999 0 1 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30978.inp" -scrdir="/scratch/" chk=000234888.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 000234888 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 6 9 9 5 6 17 9 12 13 7 8 15 16 10 18 11 19 14 20 14 21 22 23 24 25 26 27 28 1.8702 1.7763 1.666 1.4283 1.4418 1.0226 1.3423 1.4822 1.4799 1.4079 1.4124 1.1122 1.1201 1.3948 1.0911 1.3946 1.0859 1.399 1.0903 1.3986 1.0896 1.1092 1.1092 1.0994 1.1083 1.1072 1.1024 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 9 9 12 3 3 7 1 1 1 3 3 15 5 5 10 5 5 11 1 1 2 7 7 14 8 8 14 4 4 4 22 22 23 4 4 4 25 25 26 10 10 11 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 6 17 17 12 13 13 7 8 8 3 15 16 15 16 16 10 18 18 11 19 19 2 4 4 14 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 106.0553 120.7891 114.7431 114.5041 120.1151 122.5732 117.3112 122.071 117.705 120.0939 109.1726 106.0305 109.68 110.9051 112.681 108.1518 119.4052 120.9045 119.6902 119.4419 120.6966 119.8592 123.3418 114.388 122.2596 120.7895 119.3434 119.867 120.6626 119.5111 119.8262 110.6716 110.5785 111.4398 106.8527 108.5601 108.5934 111.0826 111.135 111.2777 108.3134 107.3286 107.5338 119.604 120.1862 120.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 6 17 17 5 5 5 17 17 17 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 9 9 5 5 5 5 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 3 15 16 2 4 7 8 7 8 1 15 16 1 15 16 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 27 10 18 10 18 11 19 11 19 14 20 14 20 14 21 14 21 11 28 11 28 10 28 10 28 127.0442 -113.4204 3.1317 8.9243 -172.2394 -22.356 161.7894 -166.0842 18.0612 -78.1738 165.3532 43.9491 65.6347 -50.8384 -172.2424 -178.4836 0.3669 1.2517 -179.8979 58.3294 -59.8762 179.2373 -121.4194 120.3749 -0.5116 57.9162 -62.7525 177.4348 -122.3416 116.9897 -2.823 -175.272 4.7842 0.4858 -179.458 175.2885 -4.1473 -0.6515 179.9127 -0.1388 179.9323 179.8057 -0.1232 0.4721 -179.6492 179.9127 -0.2086 -0.0418 179.9468 179.8868 -0.1246 -0.1276 179.8838 179.9941 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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= 7260 NPrTT= 35314 LenC2= 6558 LenP2D= 20690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.70D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00526 0.00634 0.00808 0.01085 0.01180 0.01309 0.01837 0.01971 0.02040 0.02073 0.02105 0.02112 0.02122 0.02132 0.02138 0.02408 0.02603 0.04690 0.05832 0.07208 0.07323 0.07344 0.07383 0.07418 0.10559 0.13457 0.14215 0.15702 0.15887 0.15995 0.16000 0.16000 0.16002 0.16003 0.16018 0.16032 0.16101 0.16134 0.16220 0.20524 0.22001 0.22003 0.23273 0.23555 0.24253 0.25236 0.25317 0.26718 0.31760 0.32373 0.32676 0.32687 0.32780 0.32896 0.33283 0.33515 0.33771 0.33968 0.34780 0.34844 0.34876 0.35266 0.35303 0.35987 0.38330 0.40048 0.40611 0.40954 0.41829 0.42945 0.43951 0.44925 0.45418 0.46023 0.47604 0.62890 0.77660 RFO step: Lambda=-4.71791664D-07. 1 2 3 0.00094834 0.00000106 0.00000000 0.00000097 0.00000057 0.00000057 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 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 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 3.76835 3.49403 3.25003 2.67446 2.67461 1.92910 2.59438 2.79916 2.79902 2.68626 2.68969 2.07563 2.08881 2.66735 2.07073 2.66265 2.07514 2.67227 2.07133 2.67440 2.07128 2.08694 2.08762 2.08121 2.08843 2.09000 2.07934 2.06932 1.79174 2.18824 2.02026 2.04764 2.07413 2.12991 2.07915 2.13074 2.06927 2.08307 1.98652 1.79759 1.77659 1.94427 2.00538 1.93671 2.08704 2.10871 2.08743 2.10062 2.08951 2.09303 2.16607 1.97408 2.14294 2.11553 2.07501 2.09263 2.10269 2.08408 2.09642 1.92600 1.92953 1.90081 1.87191 1.91785 1.91774 1.93394 1.93874 1.90219 1.88705 1.90018 1.90111 2.07735 2.10365 2.10218 2.18403 -1.99181 0.01607 0.08481 -3.07087 -0.08756 3.06934 -2.97353 0.18337 -1.36175 2.89840 0.67712 1.52062 -0.50242 -2.72370 -3.11573 0.01200 0.02575 -3.12971 0.98666 -1.08128 3.09326 -2.15482 2.06043 -0.04822 0.98677 -1.11117 3.07733 -2.15494 2.03031 -0.06437 -3.11315 0.03246 0.01302 -3.12456 3.11721 -0.01767 -0.00950 3.13881 -0.00831 3.13878 3.12932 -0.00677 0.00107 -3.13866 3.13593 -0.00380 -0.00014 -3.13897 3.13589 -0.00294 0.00379 -3.14056 -3.13968 -0.00085 0.00007 0.00015 0.00007 0.00005 0.00001 0.00003 0.00009 0.00007 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 0.00006 -0.00003 -0.00003 0.00014 -0.00013 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00007 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00014 -0.00010 0.00024 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00011 0.00010 0.00006 -0.00003 0.00001 0.00014 -0.00002 -0.00008 0.00001 -0.00004 -0.00002 0.00007 -0.00003 -0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00024 0.00011 -0.00008 -0.00007 0.00017 -0.00002 -0.00015 0.00011 -0.00007 -0.00004 0.00004 -0.00007 0.00003 -0.00012 0.00010 0.00001 0.00001 0.00006 -0.00007 0.00003 -0.00002 -0.00001 -0.00023 0.00011 0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00009 0.00004 0.00004 0.00004 -0.00005 -0.00003 -0.00008 0.00005 0.00006 0.00006 -0.00001 0.00000 0.00001 0.00009 -0.00008 -0.00008 -0.00031 -0.00088 -0.00010 0.00020 0.00012 0.00042 0.00005 0.00019 0.00019 -0.00018 -0.00004 -0.00004 0.00041 -0.00016 0.00036 -0.00021 -0.00015 -0.00018 -0.00017 -0.00010 -0.00013 -0.00012 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00000 0.00028 0.00022 -0.00002 -0.00008 -0.00020 -0.00018 0.00009 0.00011 -0.00005 -0.00006 0.00001 0.00001 -0.00009 -0.00002 -0.00011 -0.00004 0.00005 -0.00001 0.00006 -0.00001 0.00002 0.00008 -0.00005 0.00001 0.00087 0.00020 0.00033 0.00009 -0.00011 0.00008 0.00011 0.00016 0.00027 -0.00012 0.00002 0.00005 -0.00002 0.00010 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00022 0.00010 -0.00035 -0.00023 0.00026 -0.00046 0.00020 -0.00010 0.00010 0.00000 0.00051 -0.00056 -0.00043 0.00014 -0.00011 0.00037 -0.00002 -0.00006 0.00008 0.00006 -0.00007 0.00001 -0.00001 -0.00026 0.00027 0.00004 -0.00010 0.00006 -0.00006 -0.00003 0.00009 -0.00009 0.00005 -0.00013 0.00010 0.00005 0.00002 -0.00009 0.00003 0.00013 -0.00004 0.00005 -0.00009 -0.00002 0.00000 0.00002 -0.00064 -0.00056 -0.00050 0.00034 0.00075 -0.00041 -0.00060 0.00186 0.00166 0.00072 0.00101 0.00046 -0.00159 -0.00130 -0.00185 0.00015 0.00055 0.00059 0.00098 -0.00200 -0.00210 -0.00208 -0.00242 -0.00252 -0.00250 -0.00109 -0.00100 -0.00099 -0.00065 -0.00057 -0.00056 -0.00026 -0.00026 -0.00007 -0.00007 0.00027 0.00033 0.00009 0.00014 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00024 -0.00008 -0.00029 0.00008 0.00000 0.00009 0.00001 -0.00006 0.00002 0.00016 0.00023 0.00095 0.00010 0.00043 0.00015 -0.00015 0.00009 0.00025 0.00013 0.00019 -0.00011 -0.00002 0.00003 0.00005 0.00006 -0.00001 -0.00004 0.00002 -0.00007 0.00000 0.00005 -0.00004 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00046 0.00021 -0.00043 -0.00030 0.00042 -0.00048 0.00005 0.00001 0.00002 -0.00004 0.00055 -0.00063 -0.00040 0.00002 -0.00001 0.00039 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00000 -0.00024 -0.00014 0.00038 0.00004 -0.00010 0.00006 -0.00006 -0.00004 0.00010 -0.00011 0.00004 -0.00022 0.00014 0.00009 0.00007 -0.00013 0.00000 0.00005 0.00001 0.00011 -0.00003 -0.00002 0.00000 0.00003 -0.00055 -0.00064 -0.00058 0.00004 -0.00013 -0.00051 -0.00040 0.00198 0.00208 0.00077 0.00120 0.00065 -0.00177 -0.00134 -0.00189 0.00056 0.00039 0.00095 0.00077 -0.00215 -0.00228 -0.00225 -0.00252 -0.00265 -0.00262 -0.00104 -0.00096 -0.00095 -0.00065 -0.00057 -0.00056 0.00002 -0.00004 -0.00008 -0.00015 0.00007 0.00015 0.00017 0.00025 -0.00007 -0.00009 -0.00001 -0.00002 -0.00011 -0.00025 -0.00019 -0.00033 0.00013 -0.00001 0.00015 0.00001 -0.00004 0.00010 0.00010 0.00025 3.76931 3.49413 3.25046 2.67461 2.67446 1.92919 2.59463 2.79930 2.79921 2.68615 2.68968 2.07566 2.08885 2.66742 2.07072 2.66261 2.07516 2.67220 2.07133 2.67445 2.07125 2.08688 2.08761 2.08125 2.08839 2.08999 2.07933 2.06930 1.79128 2.18845 2.01983 2.04733 2.07455 2.12943 2.07920 2.13075 2.06929 2.08304 1.98707 1.79696 1.77619 1.94429 2.00537 1.93710 2.08704 2.10871 2.08743 2.10071 2.08942 2.09303 2.16583 1.97394 2.14332 2.11557 2.07491 2.09270 2.10263 2.08404 2.09652 1.92588 1.92957 1.90059 1.87205 1.91794 1.91781 1.93380 1.93874 1.90224 1.88706 1.90029 1.90107 2.07732 2.10365 2.10221 2.18348 -1.99245 0.01550 0.08485 -3.07100 -0.08807 3.06893 -2.97155 0.18545 -1.36098 2.89960 0.67777 1.51885 -0.50376 -2.72559 -3.11516 0.01239 0.02670 -3.12894 0.98451 -1.08356 3.09101 -2.15734 2.05777 -0.05084 0.98573 -1.11213 3.07639 -2.15559 2.02974 -0.06494 -3.11313 0.03242 0.01294 -3.12471 3.11728 -0.01752 -0.00933 3.13906 -0.00838 3.13870 3.12931 -0.00680 0.00096 -3.13891 3.13574 -0.00413 -0.00001 -3.13898 3.13604 -0.00293 0.00375 -3.14046 -3.13958 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000045 0.003695 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.840267e-07 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 6 9 9 5 6 17 9 12 13 7 8 15 16 10 18 11 19 14 20 14 21 22 23 24 25 26 27 28 1.9941 1.849 1.7198 1.4153 1.4153 1.0208 1.3729 1.4813 1.4812 1.4215 1.4233 1.0984 1.1053 1.4115 1.0958 1.409 1.0981 1.4141 1.0961 1.4152 1.0961 1.1044 1.1047 1.1013 1.1052 1.106 1.1003 1.095 -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 = 0.0001|-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 6 5 5 6 9 9 12 3 3 7 1 1 1 3 3 15 5 5 10 5 5 11 1 1 2 7 7 14 8 8 14 4 4 4 22 22 23 4 4 4 25 25 26 10 10 11 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 6 17 17 12 13 13 7 8 8 3 15 16 15 16 16 10 18 18 11 19 19 2 4 4 14 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 102.6594 125.3769 115.7522 117.3209 118.8388 122.0347 119.1265 122.0824 118.5605 119.3514 113.8194 102.9944 101.7909 111.3982 114.8996 110.9656 119.5788 120.8201 119.6007 120.3569 119.7203 119.9217 124.1067 113.1067 122.7814 121.2108 118.8894 119.8991 120.4751 119.4089 120.1159 110.3514 110.5537 108.9084 107.2525 109.8848 109.8785 110.8064 111.0818 108.9874 108.1202 108.8722 108.9254 119.0233 120.5303 120.4462 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 6 17 17 5 5 5 17 17 17 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 9 9 5 5 5 5 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 3 15 16 2 4 7 8 7 8 1 15 16 1 15 16 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 27 10 18 10 18 11 19 11 19 14 20 14 20 14 21 14 21 11 28 11 28 10 28 10 125.1359 -114.1221 0.9208 4.8591 -175.9477 -5.0171 175.8601 -170.3708 10.5064 -78.0227 166.0661 38.7961 87.1248 -28.7864 -156.0564 -178.518 0.6875 1.4754 -179.3191 56.5316 -61.9527 177.2306 -123.462 118.0537 -2.763 56.5376 -63.6653 176.3183 -123.4691 116.3281 -3.6883 -178.3701 1.8599 0.746 -179.0241 178.6027 -1.0123 -0.5446 179.8404 -0.4762 179.8391 179.2967 -0.388 0.0611 -179.8319 179.6753 -0.2177 -0.008 -179.8498 179.6735 -0.1683 0.2171 -179.941 -179.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2503999999999 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030491 0.000000 2.710599 4.377856 0.000000 2.631765 2.639092 5.051498 0.000000 3.391962 4.579857 1.428314 5.231180 0.000000 1.870152 3.244056 1.441804 4.145917 2.495428 0.000000 3.740879 3.925925 2.481473 4.950874 1.407892 2.952114 0.000000 4.431113 5.920451 2.431210 6.251454 1.412404 3.742945 2.443604 0.000000 1.776291 1.666011 3.950462 1.342341 4.252569 2.913785 3.983703 5.433948 0.000000 4.950922 4.887507 3.741863 5.775805 2.419898 4.341448 1.394792 2.800946 5.005200 0.000000 5.487697 6.583136 3.709957 6.914538 2.424093 4.908771 2.803889 1.394605 6.212213 2.417891 0.000000 4.044481 2.977987 6.310954 1.482237 6.352943 5.356248 5.807334 7.402884 2.448569 6.447225 7.903229 0.000000 2.896504 4.027968 5.404140 1.479852 5.624390 4.714069 5.633546 6.404363 2.476041 6.418980 7.101142 2.529791 0.000000 5.712854 6.153416 4.227603 6.711383 2.802258 5.157629 2.429021 2.427009 6.037281 1.398952 1.398586 7.479613 7.113359 0.000000 2.425503 3.827923 2.111873 4.756831 3.413994 1.112150 3.985300 4.542192 3.553586 5.376903 5.797925 5.967387 5.261418 6.152588 0.000000 2.482502 2.555319 2.139795 4.145845 2.744588 1.120052 2.661842 4.136779 2.816195 4.012764 5.102024 5.119732 5.026503 5.061450 1.807631 0.000000 2.963268 5.168744 1.022628 5.473497 2.075704 2.085097 3.349196 2.555988 4.495933 4.492481 3.944070 6.837647 5.571424 4.736857 2.417527 3.019864 0.000000 3.468647 2.967047 2.741865 4.438684 2.179582 2.655383 1.091088 3.438215 3.361630 2.154875 3.894909 5.173898 5.360519 3.413264 3.651430 2.003488 3.724192 0.000000 4.694974 6.609746 2.652688 6.753722 2.177163 4.052214 3.431311 1.085918 5.964124 3.886836 2.152234 8.016039 6.727294 3.408044 4.660594 4.668154 2.345969 4.343085 0.000000 5.536413 4.877482 4.626181 5.946900 3.406643 4.998385 2.150509 3.891250 5.248817 1.090308 3.406444 6.375339 6.745526 2.159859 6.032496 4.468077 5.453854 2.469520 4.977137 0.000000 6.374805 7.644366 4.579866 7.817783 3.411510 5.859170 3.893491 2.151561 7.188448 3.405571 1.089604 8.824715 7.870603 2.158511 6.690941 6.135526 4.637011 4.984497 2.471992 4.306597 0.000000 4.417231 2.885136 6.692493 2.141988 6.883819 5.564164 6.317339 8.046637 2.765619 7.057886 8.627169 1.109197 3.278012 8.190317 6.023964 5.229263 7.256474 5.541833 8.653166 6.945193 9.596412 0.000000 4.438223 2.900398 6.347520 2.140802 6.168695 5.507785 5.409923 7.202319 2.774239 5.861744 7.534216 1.109173 3.270489 6.935527 6.251502 5.112500 6.984103 4.771562 7.935466 5.636792 8.467099 1.781553 0.000000 4.767818 4.072591 7.142765 2.144056 7.155577 6.256607 6.671048 8.096852 3.363477 7.226185 8.549771 1.099393 2.579634 8.156347 6.855238 6.122472 7.581044 6.131284 8.663649 7.158806 9.405287 1.793120 1.793474 0.000000 2.790329 4.393198 4.939671 2.144325 5.005433 4.538630 5.130374 5.602160 2.805798 5.822022 6.240715 3.287460 1.108267 6.345423 5.206839 4.961509 5.030726 5.067102 5.891105 6.252807 6.936093 4.163795 3.764252 3.378552 0.000000 2.838792 4.413932 5.460630 2.144174 5.939376 4.688272 6.141993 6.727594 2.836479 7.078277 7.589471 3.253446 1.107218 7.753056 5.015296 5.151971 5.492091 5.855885 6.907200 7.497660 8.341893 3.731103 4.140561 3.319461 1.795920 0.000000 3.996715 4.778916 6.469350 2.142286 6.594266 5.799774 6.516329 7.309238 3.380863 7.169082 7.892503 2.576979 1.102435 7.832992 6.353098 6.053609 6.633588 6.245042 7.650501 7.404439 8.617060 3.376351 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09035 -88.02693 -14.05679 -14.01869 -9.98599 -9.95944 -9.94302 -9.93991 -9.93489 -9.89555 -9.89410 -9.89364 -9.88864 -9.88668 -7.69441 -7.63091 -5.71734 -5.71137 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2.35281 0.36562 -0.51210 0.37939 -1.13136 -0.57610 -0.01720 -0.64387 -0.49457 -0.22288 0.11061 0.01877 0.30346 -0.07780 -0.49369 0.00420 -0.08102 0.82801 -1.05500 -0.40677 0.19162 -0.36371 0.20723 -0.15883 -0.05390 -0.11408 -1.63132 1.90816 0.16135 -0.31894 1.47005 -1.70484 2.38574 -1.31366 0.21788 -1.40705 -1.83025 0.03936 0.02299 0.01590 -0.00871 0.00620 0.00632 0.01967 0.00722 -0.07180 -0.01227 0.00741 0.05981 0.07979 -0.11570 -0.05872 0.00122 -0.01071 0.03852 0.00293 -0.04582 0.00414 -0.00080 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22735 0.97760 1.00772 1.07851 0.81204 1.79930 1.79837 1.79925 0.21062 0.21075 0.21073 0.71222 0.70117 0.71152 0.60956 0.56804 0.59829 0.74100 1.22741 0.97689 1.00956 1.05586 0.87572 1.80300 1.80431 1.79038 0.21109 0.21084 0.21327 0.74464 0.76294 0.58395 0.84160 0.83766 0.29682 1.15918 0.83112 0.82127 0.75065 0.99918 1.00752 1.09009 0.17875 0.20270 0.30513 1.15918 0.83114 0.82728 0.63393 1.07292 1.04524 0.96336 0.22146 0.19149 0.02795 1.17442 0.81409 0.77053 0.30155 0.85298 0.83858 0.87602 0.00007 -0.09942 -0.00935 1.17436 0.81417 0.72425 0.81945 0.76952 0.96471 0.88830 0.08429 0.29767 0.14763 1.17430 0.81411 0.75047 0.50967 0.89537 0.89165 0.86214 0.17078 0.06889 0.19862 1.17430 0.81414 0.74788 0.52482 0.86763 0.91700 0.86277 0.13591 0.19504 0.19078 1.17445 0.81420 0.77714 0.57534 0.81626 0.83196 0.93696 0.22998 0.22482 0.12856 1.17440 0.81411 0.75646 0.51845 0.85740 0.91070 0.84923 0.06654 0.13716 0.15344 1.17440 0.81414 0.75744 0.49859 0.86953 0.89581 0.85328 0.16875 -0.00346 0.17450 1.17428 0.81440 0.73579 0.69342 0.89535 0.84159 0.94121 0.18247 0.14336 0.18645 1.17425 0.81441 0.73333 0.70593 0.96270 0.95810 0.76838 0.21871 0.20864 0.08037 1.17435 0.81419 0.75207 0.50983 0.87219 0.90970 0.85055 0.14844 0.13134 0.10652 0.50713 0.19805 0.49100 0.22033 0.50171 0.21199 0.51351 0.23448 0.52053 0.25488 0.51898 0.25201 0.51977 0.25547 0.50446 0.23242 0.50449 0.23057 0.51424 0.27846 0.50612 0.23205 0.50768 0.23856 0.51150 0.26578 0.52026 0.25008 -1.9064 -0.0757 3.7870 4.2405 -88.9363 -89.4970 -100.3140 -5.6023 -5.7541 -0.6669 3.9794 3.4188 -7.3982 -5.6023 -5.7541 -0.6669 28.3450 -31.2539 37.6024 27.1379 31.8746 60.3163 31.5168 -11.2009 8.8425 -16.4110 -3758.7754 -905.0681 -799.7554 -5.9734 -98.6385 65.0027 13.4091 -138.5592 37.6837 -755.1571 -773.9144 -288.3689 23.7834 -27.7281 12.1661 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 0 212.2503999999999 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.153206 0.000000 2.873916 4.367117 0.000000 2.701085 2.720200 5.236270 0.000000 3.609397 4.618088 1.415261 5.527042 0.000000 1.994127 3.294974 1.415343 4.273270 2.515062 0.000000 3.763765 3.888132 2.482086 4.991975 1.421509 2.991902 0.000000 4.800945 6.025590 2.440269 6.777511 1.423325 3.777627 2.455608 0.000000 1.848963 1.719841 4.055363 1.372886 4.442020 3.001879 3.979280 5.782454 0.000000 5.024903 4.887155 3.758222 5.894119 2.448242 4.401532 1.411502 2.815994 5.063965 0.000000 5.837843 6.704741 3.735331 7.457234 2.457286 4.968173 2.832310 1.409013 6.567756 2.438129 0.000000 4.111018 3.022238 6.447789 1.481254 6.606451 5.453204 5.830940 7.880670 2.457789 6.552949 8.417385 0.000000 2.918537 4.104231 5.645424 1.481176 5.988104 4.842662 5.679211 7.076645 2.497189 6.552741 7.786436 2.554175 0.000000 5.944008 6.233671 4.260606 7.081845 2.846105 5.231754 2.461839 2.451701 6.274843 1.414105 1.415229 7.835750 7.563905 0.000000 2.483542 3.886725 2.084226 4.825831 3.407903 1.098378 4.044151 4.516873 3.602916 5.446723 5.806100 6.015064 5.314816 6.205346 0.000000 2.469647 2.454488 2.131278 4.090019 2.797127 1.105349 2.786782 4.178065 2.722767 4.149859 5.184312 5.037676 4.972361 5.184938 1.815778 0.000000 3.349097 5.278660 1.020834 5.917757 2.073763 2.090831 3.363276 2.568221 4.808695 4.519410 3.971435 7.218768 6.133958 4.776540 2.337117 3.001493 0.000000 3.289022 2.809996 2.746996 4.161433 2.194893 2.696475 1.095784 3.456128 3.095922 2.172803 3.927929 4.896552 5.053621 3.447766 3.753932 2.182370 3.743417 0.000000 5.149697 6.743189 2.660207 7.391784 2.186655 4.073528 3.450726 1.098117 6.387846 3.914106 2.175954 8.597570 7.563796 3.445038 4.593843 4.675208 2.347573 4.366752 0.000000 5.505507 4.822566 4.642472 5.879418 3.436022 5.058317 2.165339 3.912070 5.177700 1.096102 3.434130 6.297541 6.658423 2.178624 6.122864 4.621522 5.482418 2.482333 5.010185 0.000000 6.785287 7.797121 4.607418 8.471532 3.446164 5.918366 3.928357 2.168734 7.614321 3.435382 1.096075 9.455789 8.710547 2.181946 6.683263 6.208458 4.662959 5.023990 2.494992 4.346016 0.000000 4.465483 2.881096 6.744425 2.133436 7.034774 5.600261 6.285413 8.382583 2.744705 7.098828 8.996922 1.104363 3.303397 8.435058 6.024183 5.076894 7.526591 5.266615 9.075053 6.842923 10.063557 0.000000 4.505560 2.951202 6.473244 2.136242 6.409364 5.614712 5.438668 7.645667 2.784595 5.968721 8.019448 1.104719 3.272819 7.279808 6.320119 5.073986 7.328255 4.510808 8.467201 5.561671 9.059238 1.778677 0.000000 4.803232 4.116736 7.303601 2.112897 7.454567 6.348114 6.712372 8.667986 3.359569 7.367063 9.172477 1.101327 2.572079 8.592980 6.881364 6.034575 8.014463 5.843179 9.360406 7.093602 10.176142 1.805524 1.805746 0.000000 2.768748 4.446313 5.204609 2.139660 5.406917 4.660891 5.173782 6.354440 2.804648 5.960160 7.002192 3.308857 1.105151 6.836770 5.249935 4.924336 5.636989 4.733690 6.827682 6.150141 7.868455 4.174920 3.763085 3.388502 0.000000 2.850105 4.487720 5.694032 2.143726 6.275902 4.800849 6.179556 7.361803 2.855076 7.197209 8.226883 3.268573 1.105980 8.164919 5.051825 5.073069 6.051266 5.574994 7.712406 7.418273 9.129067 3.751346 4.140222 3.293386 1.790204 0.000000 4.015844 4.830103 6.709087 2.113093 6.964801 5.920506 6.550127 8.020610 3.383122 7.297016 8.631629 2.573768 1.100338 8.313651 6.400622 5.985037 7.209647 5.908029 8.544399 7.286823 9.539616 3.391140 3.304120 2.120598 1.794095 1.795366 0.000000 6.944354 7.063780 5.355580 7.873781 3.941140 6.307026 3.453127 3.444761 7.157675 2.184504 2.184621 8.516044 8.350903 1.095038 7.291348 6.206474 5.853218 4.348680 4.349989 2.516767 2.520078 9.152763 7.865840 9.228344 7.602023 9.026186 9.019577 0.000000 0.9225482 0.2790248 0.2609497 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= 181 181 181 181 181 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 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= 7260 NPrTT= 35314 LenC2= 6503 LenP2D= 20426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1294.03308876591 -1294.08254270828 -0.049453942367 -1294.20378531768 -0.121242609402 -1294.20984918101 -0.006063863334 -1294.24113844277 -0.031289261761 -1294.24356659569 -0.002428152919 -1294.24376840542 -0.000201809723 -1294.24379232213 -0.000023916710 -1294.24379753636 -0.000005214239 -1294.24388559389 -0.000088057525 -1294.24388557457 0.000000019322 -1294.24388585965 -0.000000285087 -1294.24388603685 -0.000000177196 -1294.24388606693 -0.000000030081 -1294.24388606856 -0.000000001625 -1294.24388606868 -0.000000000124 -1294.24388606867 0.000000000009 -1294.24388606870 -0.000000000025 -1294.24388607 18 1.290115650884e+03 -5.220010348051e+03 1.550978456645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50039314e-01 -2.97669100e-02 1.48992892e+00 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 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005771532 -0.012942662 0.025954718 0.005533780 0.007308318 -0.037298311 -0.001530123 0.006802775 -0.003542294 -0.025691971 0.020509632 0.026416953 -0.003818749 -0.020768092 0.000241280 0.013724817 -0.012529364 -0.017401940 -0.007961933 -0.002904930 -0.004972363 -0.001240254 0.000182537 -0.000894758 0.000620413 0.000364340 -0.004133227 -0.000699360 0.008442015 -0.004778225 0.007513118 -0.000521652 0.008067679 0.000642910 0.002913878 -0.009639097 0.001683123 -0.002760970 0.006797899 0.005970856 0.009518999 -0.000320668 0.002848901 0.006331028 0.002481300 -0.004111697 -0.003911421 0.010746471 0.003673152 -0.001765147 -0.001121478 -0.001901121 0.001082531 -0.001180048 0.000384217 -0.006799428 0.003663414 -0.000908623 0.002901288 -0.002276403 0.003316340 0.000012979 0.003084653 0.002537359 0.000010653 0.001263428 -0.000769954 -0.002751934 0.000388278 0.001242370 -0.002958991 0.004365347 -0.000554539 -0.001401528 -0.001638878 0.001225724 -0.000203302 -0.000234375 0.000317566 0.000892162 -0.004525041 0.003725209 0.004946287 0.000485688 0.037298311 0.008683844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.25767101011 -1294.25768427784 -0.000013267731 -1294.25768410976 0.000000168078 -1294.25768447268 -0.000000362922 -1294.25768448283 -0.000000010145 -1294.25768449112 -0.000000008295 -1294.25768449139 -0.000000000271 -1294.25768449145 -0.000000000054 -1294.25768449142 0.000000000024 -1294.25768449 9 1.289538321802e+03 -5.177462015845e+03 1.530121704167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.084027 -88.032379 -14.056869 -14.028232 -9.991702 -9.960380 -9.945460 -9.941437 -9.934004 -9.900632 -9.899791 -9.897556 -9.892156 -9.891599 -7.685053 -7.634372 -5.707822 -5.702765 -5.695758 -5.658025 -5.650097 -5.645831 -0.893038 -0.869348 -0.762038 -0.723462 -0.685907 -0.675670 -0.667486 -0.640913 -0.614358 -0.594158 -0.551571 -0.527599 -0.494147 -0.483948 -0.453507 -0.444811 -0.428266 -0.424627 -0.413266 -0.393555 -0.381490 -0.376146 -0.371758 -0.368105 -0.359925 -0.353770 -0.347066 -0.323291 -0.311139 -0.301708 -0.292563 -0.288848 -0.252322 -0.218486 -0.209513 -0.189890 -0.181062 -0.173948 -0.049949 -0.032022 -0.029594 -0.000143 0.013198 0.055544 0.065526 0.074644 0.092149 0.105847 0.112095 0.123634 0.129181 0.130804 0.134443 0.140037 0.147094 0.150264 0.157588 0.166152 0.177963 0.189638 0.192834 0.214518 0.215356 0.220832 0.225684 0.237771 0.251611 0.264210 0.268951 0.285085 0.289696 0.299446 0.308538 0.316570 0.317374 0.326782 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22729 0.97847 1.00762 1.07932 0.85288 1.79839 1.79811 1.79785 0.21118 0.21134 0.21149 0.69413 0.68947 0.68513 0.63287 0.62500 0.62296 0.74103 1.22737 0.97745 1.00921 1.06010 0.88954 1.80310 1.80391 1.78903 0.21114 0.21106 0.21342 0.74445 0.75494 0.56669 0.84581 0.85623 0.32754 1.15908 0.83123 0.81662 0.71853 0.98424 0.99389 1.14861 0.12105 0.18070 0.38191 1.15922 0.83113 0.82813 0.64684 1.05034 1.04890 0.96303 0.20763 0.21314 0.04457 1.17443 0.81413 0.76953 0.30054 0.87760 0.85463 0.83128 -0.08568 -0.11587 0.10870 1.17442 0.81418 0.72943 0.79883 0.76413 0.96346 0.86805 0.07784 0.26934 0.17095 1.17433 0.81412 0.75053 0.53049 0.92643 0.88572 0.81832 0.16075 0.04707 0.23102 1.17433 0.81416 0.74686 0.53560 0.88218 0.91958 0.82778 0.09198 0.18715 0.23398 1.17464 0.81421 0.77245 0.61118 0.79402 0.79658 0.90179 0.21409 0.22622 0.13674 1.17443 0.81413 0.75642 0.53073 0.88709 0.92143 0.79052 0.01406 0.13371 0.20575 1.17443 0.81417 0.75705 0.51154 0.90369 0.90041 0.79665 0.15050 -0.02301 0.21350 1.17428 0.81439 0.73768 0.69149 0.89641 0.85426 0.92878 0.18028 0.14999 0.17385 1.17426 0.81440 0.73535 0.70158 0.95812 0.96124 0.76797 0.21187 0.20716 0.07974 1.17439 0.81422 0.75189 0.52389 0.89335 0.91183 0.80670 0.09635 0.10239 0.19106 0.51230 0.21089 0.49523 0.20943 0.49973 0.20347 0.50933 0.22556 0.51561 0.27128 0.51622 0.25941 0.51652 0.26199 0.50603 0.22860 0.50649 0.22993 0.51391 0.28406 0.50685 0.22941 0.50758 0.23604 0.51280 0.27079 0.51603 0.25854 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 S N N C C C C C C C C C C H H H H H H H H H H H H H H 0.135420 -0.032030 -0.335864 0.007067 0.470716 -0.630620 -0.338787 -0.413609 -0.441910 -0.228270 -0.198937 -0.601410 -0.611699 -0.266062 0.276808 0.295337 0.296805 0.265111 0.213111 0.224369 0.221499 0.265373 0.263582 0.202037 0.263741 0.256381 0.216414 0.225426 0.00000 -6.08518330e-01 -2.12676688e-01 1.28728602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5467 -0.5406 3.2720 3.6593 -83.9790 -86.7012 -104.1213 -9.0422 -5.2675 -0.3148 7.6215 4.8993 -12.5208 -9.0422 -5.2675 -0.3148 28.1308 -40.9845 23.3455 33.1722 26.5235 53.3823 21.5040 -11.8911 4.7679 -14.9524 -4006.4084 -884.7045 -734.8120 -14.2799 -76.9064 79.7592 33.4332 -127.4041 61.8365 -810.6335 -855.2015 -287.5780 24.4107 -18.5022 16.9674 0 -1294.2576845 5.459E-9 4.675E-5 5.6664054,3.6425053,-9.3089108,-6.7226213,-3.9162937,-0.2340339 C01[X(C10H14N2S2)] -0.6085183 -0.2126767 1.287286 @ -0.000034659 -0.000124312 0.000173453 0.000108400 -0.000054294 -0.000057179 0.000003266 0.000006469 -0.000167209 -0.000024450 0.000003898 0.000004478 0.000012850 0.000030283 0.000032700 0.000048573 -0.000006875 -0.000027762 -0.000024056 -0.000045802 0.000008859 0.000019784 0.000036746 -0.000010005 -0.000086938 0.000111402 -0.000125468 0.000063391 0.000032587 0.000017117 0.000032468 -0.000030763 0.000004227 -0.000071157 0.000069465 -0.000049732 0.000037974 -0.000008468 0.000102870 -0.000038108 0.000042110 -0.000022455 -0.000020923 -0.000007728 0.000030237 0.000004298 0.000019678 0.000007861 -0.000008436 -0.000006541 0.000054062 0.000005837 -0.000002983 0.000001158 0.000000462 -0.000007429 -0.000015840 -0.000011875 -0.000003515 -0.000006799 -0.000014267 -0.000001980 0.000000882 0.000014918 -0.000009553 0.000019705 -0.000002943 -0.000000835 0.000024723 -0.000007632 -0.000019138 0.000027673 0.000004647 -0.000010459 -0.000020520 -0.000005833 0.000001768 -0.000000177 -0.000000966 -0.000012815 0.000000926 -0.000004624 -0.000000914 -0.000007782 212.2503999999999 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000234888 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.2503999999999 0 1 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31614.inp" -scrdir="/scratch/" chk=000234888-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 000234888 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000070 0.112137 0.032807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.893368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.5443195135 184 416 184 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 212.2503999999999 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.153206 0.000000 2.873916 4.367117 0.000000 2.701085 2.720200 5.236270 0.000000 3.609397 4.618088 1.415261 5.527042 0.000000 1.994126 3.294974 1.415343 4.273269 2.515062 0.000000 3.763765 3.888133 2.482085 4.991976 1.421509 2.991902 0.000000 4.800945 6.025590 2.440269 6.777511 1.423325 3.777627 2.455607 0.000000 1.848964 1.719841 4.055363 1.372886 4.442020 3.001879 3.979281 5.782454 0.000000 5.024903 4.887156 3.758222 5.894120 2.448242 4.401532 1.411502 2.815994 5.063966 0.000000 5.837844 6.704742 3.735331 7.457235 2.457287 4.968174 2.832310 1.409013 6.567756 2.438128 0.000000 4.111018 3.022238 6.447788 1.481254 6.606451 5.453204 5.830941 7.880670 2.457788 6.552950 8.417386 0.000000 2.918537 4.104231 5.645423 1.481176 5.988103 4.842661 5.679211 7.076644 2.497188 6.552742 7.786436 2.554174 0.000000 5.944007 6.233671 4.260606 7.081845 2.846105 5.231754 2.461838 2.451700 6.274843 1.414104 1.415229 7.835750 7.563904 0.000000 2.483542 3.886725 2.084226 4.825831 3.407903 1.098378 4.044152 4.516874 3.602916 5.446723 5.806101 6.015063 5.314815 6.205346 0.000000 2.469647 2.454489 2.131277 4.090020 2.797126 1.105348 2.786782 4.178065 2.722768 4.149859 5.184312 5.037676 4.972361 5.184937 1.815778 0.000000 3.349096 5.278660 1.020833 5.917757 2.073762 2.090831 3.363275 2.568221 4.808695 4.519410 3.971436 7.218767 6.133957 4.776539 2.337117 3.001492 0.000000 3.289023 2.809997 2.746996 4.161433 2.194893 2.696476 1.095784 3.456128 3.095923 2.172803 3.927930 4.896552 5.053621 3.447766 3.753933 2.182370 3.743417 0.000000 5.149696 6.743189 2.660207 7.391783 2.186654 4.073527 3.450725 1.098118 6.387846 3.914106 2.175955 8.597570 7.563796 3.445039 4.593843 4.675207 2.347573 4.366752 0.000000 5.505508 4.822566 4.642473 5.879419 3.436023 5.058318 2.165340 3.912070 5.177701 1.096102 3.434131 6.297542 6.658423 2.178624 6.122865 4.621523 5.482418 2.482333 5.010185 0.000000 6.785286 7.797122 4.607418 8.471532 3.446165 5.918367 3.928357 2.168734 7.614322 3.435381 1.096075 9.455789 8.710547 2.181946 6.683263 6.208458 4.662959 5.023990 2.494993 4.346016 0.000000 4.465483 2.881096 6.744425 2.133436 7.034774 5.600261 6.285414 8.382583 2.744704 7.098829 8.996923 1.104363 3.303397 8.435058 6.024182 5.076894 7.526590 5.266616 9.075053 6.842924 10.063557 0.000000 4.505561 2.951202 6.473244 2.136242 6.409364 5.614712 5.438669 7.645667 2.784595 5.968722 8.019448 1.104720 3.272819 7.279808 6.320119 5.073987 7.328255 4.510808 8.467201 5.561672 9.059238 1.778677 0.000000 4.803233 4.116736 7.303601 2.112897 7.454567 6.348114 6.712372 8.667986 3.359569 7.367064 9.172478 1.101327 2.572079 8.592980 6.881364 6.034576 8.014462 5.843180 9.360406 7.093602 10.176143 1.805525 1.805746 0.000000 2.768749 4.446314 5.204609 2.139660 5.406917 4.660892 5.173783 6.354440 2.804649 5.960161 7.002193 3.308857 1.105151 6.836770 5.249935 4.924337 5.636989 4.733691 6.827683 6.150142 7.868455 4.174920 3.763085 3.388502 0.000000 2.850105 4.487720 5.694032 2.143726 6.275902 4.800849 6.179557 7.361804 2.855077 7.197209 8.226884 3.268573 1.105980 8.164919 5.051825 5.073070 6.051266 5.574995 7.712406 7.418274 9.129067 3.751346 4.140222 3.293386 1.790205 0.000000 4.015844 4.830103 6.709087 2.113094 6.964801 5.920506 6.550128 8.020610 3.383122 7.297016 8.631630 2.573768 1.100339 8.313651 6.400621 5.985037 7.209646 5.908030 8.544399 7.286824 9.539616 3.391141 3.304120 2.120598 1.794095 1.795366 0.000000 6.944353 7.063780 5.355580 7.873781 3.941141 6.307026 3.453126 3.444761 7.157675 2.184503 2.184621 8.516045 8.350903 1.095038 7.291348 6.206474 5.853218 4.348679 4.349990 2.516766 2.520078 9.152763 7.865841 9.228344 7.602023 9.026186 9.019578 0.000000 C10H14N2S2 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 0 212.2503999999999 AuxInfo=1/0/N:12,13,14,10,11,7,8,6,5,9,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28SS1NNC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s1s3;s5;s5;s1s2s4;s7;s8;s4;s4;s10s11;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9225483 0.2790248 0.2609497 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= 7260 NPrTT= 35314 LenC2= 6503 LenP2D= 20426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1294.05037941427 -1294.08019497061 -0.029815556344 -1294.19479614015 -0.114601169541 -1294.20279859044 -0.008002450290 -1294.25214895613 -0.049350365685 -1294.25697759827 -0.004828642145 -1294.25765324424 -0.000675645966 -1294.25770712081 -0.000053876568 -1294.25771710035 -0.000009979544 -1294.25775417478 -0.000037074426 -1294.25775364453 0.000000530249 -1294.25775456537 -0.000000920838 -1294.25775472247 -0.000000157100 -1294.25775477225 -0.000000049780 -1294.25775477607 -0.000000003824 -1294.25775477622 -0.000000000148 -1294.25775477623 -0.000000000009 -1294.25775477620 0.000000000032 -1294.25775478 18 1.289538062657e+03 -5.177461263524e+03 1.530121126577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 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= 8.55D-15 1.15D-09 XBig12= 3.76D+02 9.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.02D+02 2.07D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 7.30D-01 8.06D-02. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 3.12D-04 1.55D-03. 57 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 5.05D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 3.84D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 6.79D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.770 -6.927 155.761 1.814 -6.156 122.207 345.069 -16.654 330.948 -0.328 -41.603 261.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.600S 2017-12-18T04:13:56.000+01:00 -88.08407 -88.03239 -14.05688 -14.02823 -9.99173 -9.96039 -9.94545 -9.94144 -9.93400 -9.90062 -9.89978 -9.89755 -9.89214 -9.89159 -7.68509 -7.63438 -5.70785 -5.70280 -5.69579 -5.65804 -5.65011 -5.64584 -0.89304 -0.86935 -0.76203 -0.72347 -0.68591 -0.67567 -0.66748 -0.64092 -0.61437 -0.59416 -0.55157 -0.52760 -0.49415 -0.48394 -0.45350 -0.44481 -0.42827 -0.42462 -0.41327 -0.39355 -0.38149 -0.37615 -0.37176 -0.36810 -0.35993 -0.35377 -0.34707 -0.32329 -0.31114 -0.30172 -0.29256 -0.28885 -0.25232 -0.21849 -0.20954 -0.18990 -0.18107 -0.17395 -0.04996 -0.03203 -0.02959 -0.00015 0.01320 0.05555 0.06552 0.07464 0.09214 0.10587 0.11210 0.12363 0.12915 0.13080 0.13442 0.14004 0.14710 0.15027 0.15757 0.16615 0.17795 0.18963 0.19282 0.21450 0.21533 0.22083 0.22566 0.23775 0.25160 0.26420 0.26894 0.28510 0.28974 0.29945 0.30852 0.31656 0.31735 0.32672 0.32752 0.33501 0.34525 0.36198 0.36468 0.36552 0.37968 0.39169 0.40406 0.41084 0.41677 0.42113 0.43028 0.44224 0.44772 0.45279 0.47984 0.49348 0.50192 0.54939 0.56050 0.56753 0.58721 0.59745 0.61624 0.62498 0.63365 0.64233 0.64650 0.65482 0.66555 0.69651 0.71200 0.72273 0.73233 0.79971 0.80958 0.83860 0.84339 0.88471 0.90253 0.91299 0.92244 0.95542 0.99358 1.00701 1.01096 1.02966 1.03729 1.04517 1.09503 1.10198 1.11764 1.12846 1.15137 1.15993 1.18820 1.20499 1.22853 1.28548 1.34438 1.40468 1.48143 1.51594 5.14421 5.15433 5.17160 5.20342 5.25309 5.30635 7.37270 7.50190 22.28473 22.39853 22.50421 22.53551 22.55357 22.56012 22.56691 22.64383 22.68288 22.78337 31.46313 31.51694 191.60730 191.75281 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 S N N C C C C C C C C C C H H H H H H H H H H H H H H 0.135387 -0.031823 -0.335746 0.007166 0.470621 -0.630629 -0.338806 -0.413726 -0.442186 -0.228230 -0.198931 -0.601312 -0.611850 -0.266050 0.276816 0.295352 0.296805 0.265156 0.213123 0.224365 0.221484 0.265342 0.263565 0.202028 0.263792 0.256427 0.216433 0.225428 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 S S N N C C C C C C C C C C 0.135387 -0.031823 -0.038941 0.007166 0.470621 -0.058460 -0.073650 -0.200603 -0.442186 -0.003866 0.022553 0.129623 0.124803 -0.040622 0.00000 -5.42846371e-01 -6.31603859e-01 1.17409131e+00 2.13769574e+02 -6.92706586e+00 1.55761414e+02 1.81392742e+00 -6.15616809e+00 1.22206883e+02 -3.5621 -0.0032 -0.0022 -0.0011 6.6573 17.0299 18.6107 40.5598 51.7637 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 18.3042 40.5274 51.7568 58.1076 66.2326 74.5668 120.8979 141.3186 189.6742 226.3889 236.9902 290.0777 307.2514 323.0423 405.9791 408.9827 433.5184 454.7847 506.5845 507.1793 536.3858 556.9904 565.3407 587.5819 614.6995 695.5188 760.7811 774.4049 830.9347 845.8173 895.5348 928.4712 957.4100 962.6910 981.1986 985.3154 1025.2977 1044.5660 1088.7790 1091.1089 1119.8305 1134.9019 1146.2363 1170.9522 1194.7210 1223.8255 1243.4545 1256.3101 1301.7916 1336.5622 1366.8747 1386.9263 1422.9777 1436.2904 1441.1468 1462.6713 1463.6237 1465.6499 1474.6044 1488.3957 1500.6799 1515.7034 1600.3227 1619.5421 2979.9291 2988.5862 2989.4701 3060.1308 3071.9464 3108.6557 3110.5728 3121.7950 3122.3475 3129.7417 3134.7325 3143.7985 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