Gaussian 09 GINC-KIMIK2027 CBGUSER 000290230 EM64L-G09RevD.01 9-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 208.19549999999992 0 1 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8785.inp" -scrdir="/scratch/" chk=000290230.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 000290230 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 15 10 12 14 12 14 24 13 6 7 16 17 8 18 19 9 20 21 10 22 23 10 11 12 13 15 25 26 27 1.7502 1.7587 1.222 1.3974 1.4202 1.0193 1.1584 1.5365 1.5394 1.1056 1.1078 1.5428 1.1051 1.1075 1.4937 1.1112 1.1092 1.4807 1.1121 1.1094 1.3648 1.4551 1.3788 1.4145 1.4909 1.1006 1.1053 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 12 12 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 10 1 1 8 9 9 12 1 1 3 2 2 3 14 14 14 25 25 26 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 15 15 15 12 14 24 24 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 11 11 8 9 9 12 13 13 3 11 11 3 15 15 25 26 27 26 27 27 91.0448 118.2092 118.9956 122.7952 111.8587 109.9833 109.5231 109.6789 109.3786 106.2592 111.6225 110.0473 109.5568 109.7475 109.3756 106.3484 111.0316 110.1991 109.9747 109.0621 110.6858 105.7525 110.2308 109.828 109.6953 109.6782 111.38 105.9385 122.9433 123.8045 113.2441 122.3091 111.9869 125.6988 111.7026 123.2715 125.0259 117.7153 112.0215 130.2632 117.8276 126.3223 115.8501 112.6144 110.1807 112.6196 106.7085 107.6618 106.7101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 4 4 13 13 11 11 21 21 -1 -2 180.3379 estimate D2E/DX2|estimate D2E/DX2 179.8991 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 12 12 10 10 14 14 24 24 12 12 24 24 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 9 9 13 13 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 8 9 3 11 1 11 1 11 2 15 2 15 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 11 10 11 10 11 1 9 1 9 1 9 1 8 1 8 12 13 12 13 1 3 1 3 25 26 27 25 26 27 179.2896 0.0803 -179.9957 0.0052 -0.0382 179.9607 179.9535 -0.0476 0.0149 -179.989 -179.9765 0.0196 -60.4916 177.3992 60.8091 177.3707 55.2615 -61.3286 60.9454 -61.1638 -177.7539 44.197 -76.7532 167.0463 166.5088 45.5587 -70.6418 -77.3234 161.7265 45.526 43.9663 -76.9897 166.9625 166.2479 45.2919 -70.7559 -77.4395 161.6045 45.5567 -15.7343 165.3762 105.8834 -73.0061 -138.1723 42.9382 165.0646 -15.8382 -73.8899 105.2073 43.0591 -137.8437 -179.1387 1.6842 -0.1429 -179.32 179.1334 -0.9119 0.1477 -179.8977 -0.0839 179.9171 179.9624 -0.0366 118.9676 -0.0398 -119.0527 -61.0281 179.9644 60.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6380 LenP2D= 21071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.00551 0.00865 0.01259 0.01275 0.01316 0.01423 0.01437 0.01575 0.01706 0.01716 0.01746 0.01953 0.02835 0.02969 0.04210 0.04379 0.04838 0.05255 0.05821 0.05914 0.05956 0.07282 0.07381 0.07568 0.08053 0.08139 0.09031 0.09041 0.09141 0.09287 0.11309 0.12155 0.14566 0.15357 0.16039 0.16132 0.17665 0.18615 0.19500 0.22886 0.24179 0.24597 0.25024 0.25286 0.25970 0.27590 0.27994 0.28070 0.28378 0.28608 0.30417 0.32388 0.32475 0.32576 0.32672 0.32692 0.32848 0.32884 0.33076 0.33126 0.33219 0.33620 0.33623 0.34035 0.35440 0.37287 0.42195 0.43575 0.44495 0.45526 0.47333 0.50692 0.88597 1.22795 RFO step: Lambda=-4.66458104D-08. 1 2 0.00035670 0.00000025 0.00000018 0.00000003 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 A47 A48 A49 A50 A51 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 3.45280 3.39632 2.38843 2.63964 2.65406 1.93846 2.26770 2.92570 2.92887 2.08982 2.09434 2.93556 2.08983 2.09322 2.86590 2.09640 2.09209 2.84775 2.09701 2.09220 2.60844 2.75070 2.65551 2.69349 2.87515 2.08924 2.07705 2.08926 1.56095 2.20048 2.01920 2.06350 1.94681 1.92332 1.90279 1.91233 1.90952 1.86729 1.94351 1.92490 1.90688 1.90838 1.90718 1.87150 1.93864 1.91695 1.92593 1.90794 1.92128 1.85105 1.91155 1.91489 1.91891 1.92303 1.93755 1.85732 2.13361 2.18198 1.96757 2.12319 1.96198 2.19802 1.98162 2.18307 2.11848 2.15199 1.95265 2.17854 2.11497 2.17023 1.99799 1.94184 1.89747 1.94184 1.89845 1.88489 1.89848 3.16548 3.13344 -3.13979 0.00246 3.14117 -0.00100 -0.00618 3.13607 3.13821 -0.00273 0.00145 -3.13945 3.14018 -0.00072 -1.09331 3.06789 1.01500 3.06174 0.93976 -1.11314 1.01731 -1.10467 3.12562 0.78390 -1.32890 2.91966 2.91837 0.80556 -1.22907 -1.32279 2.84759 0.81297 0.79208 -1.32078 2.92550 2.92364 0.81078 -1.22613 -1.31605 2.85428 0.81737 -0.25851 2.89115 1.85959 -1.27394 -2.39695 0.75271 2.86899 -0.27335 -1.30627 1.83457 0.74675 -2.39559 -3.13768 0.00460 -0.00325 3.13903 3.13672 -0.01068 0.00253 3.13831 -0.00060 3.14040 -3.13663 0.00438 2.08771 -0.00256 -2.09287 -1.05460 3.13832 1.04800 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00007 0.00000 0.00008 -0.00001 -0.00007 0.00009 0.00001 0.00012 -0.00013 -0.00001 -0.00002 0.00003 0.00001 -0.00011 0.00010 0.00000 -0.00009 -0.00002 0.00004 0.00003 0.00003 0.00025 -0.00010 0.00005 0.00007 0.00001 -0.00001 0.00005 0.00007 0.00002 0.00005 0.00010 -0.00011 0.00012 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00008 0.00009 0.00007 0.00004 0.00005 0.00003 0.00008 0.00009 0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00006 0.00001 0.00000 0.00005 0.00000 0.00005 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00004 -0.00006 -0.00005 -0.00010 -0.00009 0.00005 -0.00001 0.00010 0.00003 -0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00020 0.00021 0.00023 -0.00034 -0.00007 -0.00009 0.00000 0.00012 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00003 0.00010 0.00009 -0.00001 -0.00002 -0.00008 0.00003 0.00001 0.00002 0.00003 -0.00009 0.00003 0.00007 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00008 0.00000 -0.00003 -0.00001 0.00005 -0.00009 0.00012 0.00001 -0.00013 0.00006 0.00011 -0.00017 -0.00001 -0.00028 0.00029 0.00005 0.00000 -0.00005 -0.00003 0.00018 -0.00016 0.00003 0.00019 0.00000 -0.00010 -0.00006 -0.00006 0.00115 -0.00013 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00006 -0.00009 0.00079 -0.00060 0.00087 -0.00052 0.00011 0.00011 0.00011 0.00009 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 -0.00004 -0.00010 -0.00010 -0.00007 0.00001 -0.00003 0.00010 0.00004 0.00001 0.00013 0.00000 -0.00004 0.00009 -0.00002 0.00007 -0.00001 0.00008 -0.00006 0.00004 0.00001 -0.00008 0.00005 -0.00004 -0.00004 -0.00013 0.00003 0.00011 -0.00006 0.00002 -0.00002 -0.00006 0.00006 0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00110 -0.00111 -0.00116 0.00034 0.00033 0.00029 -0.00018 -0.00003 -0.00004 0.00004 0.00008 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00004 0.00006 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00005 0.00001 -0.00005 0.00005 0.00004 -0.00009 0.00000 -0.00015 0.00015 0.00004 -0.00002 -0.00002 -0.00002 0.00008 -0.00006 0.00003 0.00010 -0.00001 -0.00006 -0.00003 -0.00003 0.00141 -0.00023 0.00000 0.00010 -0.00002 -0.00001 0.00007 0.00006 -0.00004 -0.00005 0.00089 -0.00071 0.00099 -0.00060 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00005 0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00009 0.00003 0.00002 0.00009 0.00003 0.00002 0.00009 -0.00002 0.00012 -0.00001 0.00013 -0.00005 0.00009 0.00005 -0.00006 0.00006 -0.00005 0.00002 -0.00009 -0.00004 0.00006 -0.00016 -0.00006 0.00003 -0.00007 0.00016 0.00006 -0.00008 -0.00007 0.00001 0.00002 -0.00111 -0.00112 -0.00114 0.00054 0.00054 0.00052 3.45262 3.39629 2.38839 2.63968 2.65414 1.93844 2.26773 2.92568 2.92890 2.08981 2.09434 2.93556 2.08983 2.09322 2.86587 2.09640 2.09209 2.84778 2.09702 2.09221 2.60848 2.75076 2.65550 2.69348 2.87511 2.08925 2.07705 2.08927 1.56099 2.20045 2.01921 2.06352 1.94680 1.92329 1.90280 1.91235 1.90954 1.86728 1.94351 1.92490 1.90688 1.90838 1.90718 1.87150 1.93864 1.91697 1.92595 1.90792 1.92129 1.85103 1.91160 1.91488 1.91888 1.92302 1.93758 1.85728 2.13366 2.18199 1.96752 2.12324 1.96202 2.19793 1.98162 2.18291 2.11864 2.15203 1.95263 2.17852 2.11495 2.17031 1.99793 1.94187 1.89757 1.94182 1.89839 1.88486 1.89846 3.16689 3.13321 -3.13979 0.00255 3.14116 -0.00100 -0.00611 3.13612 3.13817 -0.00278 0.00234 -3.14016 3.14118 -0.00132 -1.09328 3.06792 1.01502 3.06177 0.93979 -1.11311 1.01736 -1.10462 3.12567 0.78389 -1.32890 2.91967 2.91833 0.80554 -1.22908 -1.32281 2.84758 0.81296 0.79211 -1.32076 2.92559 2.92367 0.81080 -1.22604 -1.31602 2.85430 0.81746 -0.25853 2.89127 1.85957 -1.27381 -2.39701 0.75279 2.86904 -0.27341 -1.30621 1.83452 0.74677 -2.39568 -3.13772 0.00466 -0.00342 3.13897 3.13676 -0.01074 0.00269 3.13838 -0.00068 3.14033 -3.13661 0.00440 2.08660 -0.00367 -2.09401 -1.05405 3.13885 1.04852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.002329 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165172e-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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 15 10 12 14 12 14 24 13 6 7 16 17 8 18 19 9 20 21 10 22 23 10 11 12 13 15 25 26 27 1.8271 1.7973 1.2639 1.3968 1.4045 1.0258 1.2 1.5482 1.5499 1.1059 1.1083 1.5534 1.1059 1.1077 1.5166 1.1094 1.1071 1.507 1.1097 1.1071 1.3803 1.4556 1.4052 1.4253 1.5215 1.1056 1.0991 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 12 12 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 10 1 1 8 9 9 12 1 1 3 2 2 3 14 14 14 25 25 26 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 15 15 15 12 14 24 24 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 11 11 8 9 9 12 13 13 3 11 11 3 15 15 25 26 27 26 27 27 89.4361 126.0781 115.6918 118.2299 111.5438 110.198 109.0221 109.5686 109.4074 106.9877 111.3551 110.2887 109.256 109.3423 109.2734 107.2291 111.0756 109.8332 110.3476 109.317 110.0814 106.0576 109.5235 109.7151 109.9452 110.1817 111.0132 106.4168 122.2467 125.0184 112.7335 121.6499 112.413 125.9371 113.5385 125.0805 121.3801 123.3002 111.8786 124.8212 121.1786 124.3452 114.4762 111.2593 108.7172 111.2591 108.773 107.9961 108.7752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 4 13 11 21 -1 181.3688 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 10 10 14 14 24 24 12 12 24 24 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 9 9 13 13 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 10 10 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 8 9 3 11 1 11 1 11 2 15 2 15 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 11 10 11 10 11 1 9 1 9 1 9 1 8 1 8 12 13 12 13 1 3 1 3 25 26 27 25 26 -179.897 0.1407 179.976 -0.0571 -0.3541 179.6834 179.8061 -0.1564 0.083 -179.8772 179.9191 -0.0411 -62.642 175.7774 58.1549 175.4249 53.8444 -63.7781 58.2876 -63.2929 179.0846 44.9144 -76.1406 167.2841 167.2101 46.1551 -70.4202 -75.7901 163.1549 46.5795 45.3826 -75.6751 167.6186 167.512 46.4543 -70.2521 -75.4042 163.5381 46.8318 -14.8115 165.6508 106.5464 -72.9913 -137.3354 43.1269 164.3812 -15.6618 -74.8439 105.1131 42.7857 -137.2574 -179.7759 0.2637 -0.1864 179.8532 179.721 -0.6118 0.145 179.8122 -0.0344 179.9319 -179.7154 0.2508 119.6172 -0.1464 -119.9126 -60.424 179.8124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314945 0.000000 2.707735 2.265028 0.000000 5.129553 6.024940 3.895542 0.000000 4.561323 6.834916 6.193504 5.318587 0.000000 4.137891 6.442342 6.269012 6.208284 1.536520 0.000000 4.036840 6.132081 5.077734 3.812963 1.539412 2.547940 0.000000 2.833019 5.089636 5.276273 6.118326 2.547158 1.542763 3.041745 0.000000 2.591268 4.638476 3.714922 3.586466 2.500290 2.852386 1.493719 2.532478 0.000000 1.750241 4.053276 3.857285 4.817199 2.825482 2.480392 2.512193 1.480669 1.364799 0.000000 2.610049 4.023506 2.518780 2.572978 3.878646 4.293106 2.601356 3.782287 1.455106 2.355313 0.000000 1.758695 2.655447 1.397433 3.546446 4.812030 4.883228 3.765477 3.960139 2.345646 2.503718 1.378754 0.000000 3.987472 5.062641 3.095156 1.158446 4.545076 5.274709 3.062800 5.036520 2.525208 3.689037 1.414544 2.478032 0.000000 2.902780 1.221981 1.420170 5.313768 7.104787 6.938332 6.170064 5.726562 4.713409 4.476515 3.750616 2.417831 4.499456 0.000000 4.391634 2.423680 2.466982 6.059859 8.529046 8.416689 7.510417 7.217404 6.094322 5.955055 4.982487 3.752108 5.455735 1.490886 0.000000 5.622185 7.891704 7.151369 5.815763 1.105584 2.178139 2.176778 3.504024 3.441202 3.880538 4.742553 5.785775 5.200617 8.123485 9.529277 0.000000 4.727819 6.942000 6.366895 5.608971 1.107752 2.173852 2.174525 2.796294 2.892206 3.109702 4.170994 5.024019 4.843767 7.232770 8.642800 1.770658 0.000000 4.989135 7.264952 7.269696 7.245594 2.178581 1.105080 3.503557 2.180227 3.906760 3.422743 5.352886 5.892778 6.331779 7.856665 9.345246 2.487286 2.519110 0.000000 4.415726 6.643392 6.420314 6.270543 2.174084 1.107481 2.797911 2.177224 3.133405 2.873580 4.470329 5.073887 5.380362 7.103752 8.553748 2.519862 3.089229 1.771071 0.000000 4.562755 6.571374 5.416032 3.820086 2.187650 2.943714 1.111194 3.638838 2.133099 3.134829 2.988522 4.178506 3.222293 6.547650 7.838334 2.433067 3.081602 3.900774 2.764153 0.000000 4.681390 6.615426 5.299265 3.362107 2.183243 3.495673 1.109153 3.958105 2.152184 3.326347 2.822256 4.110914 2.853297 6.503719 7.751194 2.588018 2.424359 4.334829 3.848707 1.770357 0.000000 3.195758 5.311603 5.665768 6.648977 2.939927 2.186540 3.637985 1.112145 3.156698 2.130321 4.326282 4.413841 5.574678 6.016711 7.486296 3.896653 2.758786 2.430003 3.081026 4.430197 4.362075 0.000000 2.996321 5.046093 5.595344 6.865446 3.493220 2.182753 3.957480 1.109365 3.344167 2.149581 4.445935 4.388503 5.758466 5.835197 7.303288 4.333276 3.846305 2.588586 2.423055 4.361763 4.949841 1.773459 0.000000 3.651903 3.196790 1.019340 3.393081 6.643788 6.898643 5.379584 6.050023 4.173049 4.585628 2.787266 2.091140 2.865301 2.150378 2.666780 7.529356 6.828344 7.935284 7.017079 5.637852 5.437841 6.464910 6.447748 0.000000 4.939034 3.151032 2.797397 6.014577 8.834306 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74113 1.22719 0.97991 1.00458 1.10395 0.85958 1.79254 1.79608 1.80591 0.21104 0.21059 0.20940 0.63232 0.67809 0.79817 0.33521 0.42191 0.81515 1.13247 0.85918 0.97390 0.85240 1.27640 1.10781 1.02586 0.37257 0.23621 0.37938 1.15913 0.83113 0.82469 0.73226 0.96221 0.99564 1.16605 0.10553 0.15629 0.46292 1.16032 0.82970 0.94154 0.74903 0.80505 1.08904 0.85678 0.20078 0.15585 0.22901 1.17428 0.81426 0.72224 0.62795 0.89405 0.86291 0.90623 0.17459 0.06196 0.18087 1.17428 0.81427 0.72327 0.62314 0.87412 0.87854 0.90793 0.13734 0.09765 0.18658 1.17421 0.81420 0.72175 0.63927 0.86403 0.90484 0.92446 0.07068 0.16254 0.21293 1.17422 0.81422 0.72152 0.64220 0.86398 0.90263 0.92496 0.05128 0.16881 0.18349 1.17431 0.81377 0.74978 0.37473 0.89660 0.90852 0.80906 -0.12647 -0.21852 0.18888 1.17425 0.81380 0.72659 0.74799 0.87312 0.93485 0.83103 -0.02671 0.03370 0.32660 1.17412 0.81396 0.73809 0.34304 0.91923 0.86731 0.90767 -0.14939 -0.08136 0.21652 1.17424 0.81395 0.73738 0.63127 0.85967 0.89232 0.86437 0.00256 0.05322 0.27424 1.17451 0.81349 0.78163 0.28389 0.80084 0.97104 0.80637 0.27063 0.16583 0.21222 1.17450 0.81410 0.79698 0.21169 0.91879 0.83807 0.74622 -0.01542 0.06046 0.15010 1.17413 0.81431 0.72367 0.72135 0.87421 0.95283 0.93621 0.15076 0.25778 0.20463 0.51511 0.27229 0.51348 0.27714 0.51546 0.27298 0.51354 0.27351 0.51045 0.26518 0.51102 0.25805 0.50969 0.26418 0.51091 0.26098 0.48833 0.16836 0.50514 0.24407 0.50209 0.23015 0.50514 0.24407 -1.4913 1.3471 -0.0146 2.0097 -69.3874 -115.0827 -95.2382 9.9822 -0.1028 0.2147 23.8487 -21.8466 -2.0021 9.9822 -0.1028 0.2147 -81.9978 48.5724 0.6606 13.7841 -29.1655 0.7065 -3.5628 -8.8533 -0.8632 -0.8192 -3155.0410 -1803.0239 -142.4179 28.0865 2.8921 28.7551 6.8273 1.5659 -2.0192 -846.9527 -619.6423 -263.3216 -3.5613 -1.8474 -3.4931 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 0 208.19549999999992 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836768 0.000000 2.817426 2.325502 0.000000 5.203033 6.021413 3.713792 0.000000 4.657754 7.376391 6.239514 5.478160 0.000000 4.225951 7.050359 6.341153 6.341629 1.548215 0.000000 4.142623 6.588281 5.097214 3.960204 1.549890 2.561529 0.000000 2.915305 5.735892 5.387492 6.240419 2.561582 1.553432 3.074591 0.000000 2.677117 5.076292 3.729343 3.670668 2.528364 2.878497 1.516567 2.572521 0.000000 1.827140 4.612090 3.930677 4.898290 2.843993 2.499755 2.537552 1.506966 1.380327 0.000000 2.662154 4.286304 2.483449 2.625145 3.913631 4.316788 2.636722 3.815846 1.455608 2.361568 0.000000 1.797253 2.881775 1.396837 3.554632 4.884445 4.947877 3.838975 4.030811 2.393170 2.550279 1.405235 0.000000 4.032068 5.147307 2.945883 1.200018 4.633268 5.341764 3.145986 5.101721 2.556398 3.719839 1.425333 2.468231 0.000000 3.231570 1.263901 1.404470 5.064483 7.342956 7.249455 6.333866 6.099326 4.883861 4.772459 3.794320 2.496851 4.349354 0.000000 4.748968 2.466191 2.461309 5.557180 8.682197 8.690660 7.557054 7.594790 6.181931 6.227784 4.932727 3.805706 5.132187 1.521464 0.000000 5.723724 8.427238 7.189677 5.990573 1.105883 2.191400 2.184787 3.520302 3.470406 3.903745 4.781706 5.861760 5.298463 8.345267 9.647460 0.000000 4.788911 7.456063 6.398711 5.767550 1.108275 2.178014 2.184482 2.779118 2.904801 3.097873 4.194174 5.074998 4.927193 7.454998 8.790931 1.779724 0.000000 5.075599 7.906113 7.356006 7.390415 2.192565 1.105889 3.520067 2.184979 3.939207 3.445676 5.383280 5.962649 6.407624 8.200543 9.668458 2.497026 2.540524 0.000000 4.477519 7.201201 6.447852 6.358170 2.180612 1.107684 2.782902 2.185417 3.121446 2.869051 4.452265 5.099401 5.402644 7.364120 8.770366 2.545623 3.091404 1.782025 0.000000 4.675869 7.008996 5.433961 3.975722 2.190793 2.943953 1.109365 3.669885 2.154934 3.165379 3.029684 4.258388 3.312395 6.693753 7.852894 2.437834 3.087824 3.896595 2.737412 0.000000 4.773452 6.999343 5.288600 3.526073 2.195694 3.512021 1.107089 3.985289 2.163004 3.341092 2.855981 4.174013 2.946349 6.599413 7.700830 2.598546 2.445979 4.359001 3.837954 1.770810 0.000000 3.281959 5.986366 5.801011 6.775252 2.938175 2.192625 3.662058 1.109689 3.198501 2.157826 4.368596 4.495806 5.645810 6.427183 7.921212 3.890054 2.725291 2.437391 3.088567 4.449645 4.382069 0.000000 3.053367 5.709041 5.712598 6.965645 3.509730 2.193695 3.987077 1.107146 3.373423 2.166393 4.465251 4.441588 5.804671 6.240037 7.750822 4.356127 3.831635 2.591541 2.441801 4.393018 4.973394 1.775285 0.000000 3.726556 3.226866 1.025787 3.046868 6.558672 6.853301 5.262274 6.067625 4.071816 4.568011 2.653881 2.060526 2.575114 2.094682 2.565528 7.427512 6.738950 7.904922 6.924376 5.515689 5.286472 6.511606 6.484503 0.000000 5.222892 3.187265 2.768858 5.389352 8.855552 9.032828 7.699286 7.977938 6.398481 6.574869 5.089001 4.111879 5.104943 2.181049 1.105578 9.806974 8.865997 10.009867 9.203155 8.070449 7.689018 8.216695 8.265179 2.619791 0.000000 5.263129 2.587238 3.378044 6.647819 9.484264 9.371249 8.446311 8.171955 7.017310 6.895552 5.857854 4.624565 6.177254 2.143875 1.099129 10.483326 9.568233 10.303409 9.459418 8.765423 8.649605 8.447064 8.221508 3.632580 1.792350 0.000000 5.223689 3.188782 2.766137 5.382100 8.921818 8.949926 7.691384 7.975425 6.393497 6.572048 5.082626 4.108591 5.097508 2.181057 1.105591 9.823318 9.148284 9.973739 8.905079 7.836243 7.842623 8.430746 8.110610 2.614630 1.788829 1.792385 0.000000 0.9551779 0.3509443 0.2599048 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6335 LenP2D= 20848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.54D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.89601695453 -1007.82841060273 0.067606351805 -1008.12972967324 -0.301319070508 -1008.13255901318 -0.002829339943 -1008.24435111024 -0.111792097062 -1008.25064056613 -0.006289455891 -1008.25179567049 -0.001155104355 -1008.25196808192 -0.000172411433 -1008.25201079756 -0.000042715639 -1008.25201299017 -0.000002192606 -1008.25201158722 0.000001402948 -1008.25201164536 -0.000000058139 -1008.25201167385 -0.000000028494 -1008.25201182111 -0.000000147258 -1008.25201183987 -0.000000018762 -1008.25201184162 -0.000000001754 -1008.25201184176 -0.000000000133 -1008.25201184177 -0.000000000014 -1008.25201184181 -0.000000000038 -1008.25201184 19 1.005072051617e+03 -4.507804844022e+03 1.424096841911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86709455e-01 5.29994796e-01 -5.72894893e-03 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006675749 0.038212256 -0.000596628 -0.007816049 0.059187638 -0.000606708 -0.000042290 0.007519911 -0.000052342 -0.005220245 -0.089993586 0.001127936 0.005821104 -0.002706275 -0.002646236 0.004809612 0.003390706 0.003220679 0.007330155 -0.009250881 0.001201583 0.007661061 0.013266863 -0.002025917 0.002046448 -0.015989447 0.000103256 0.010211576 -0.008693858 0.000326401 0.014711066 -0.003198593 0.000328579 -0.019164148 -0.004045514 -0.000090566 0.000871086 0.081134889 -0.001090956 -0.013061830 -0.064464634 0.000760692 -0.020536372 0.003204065 -0.000067215 0.000493212 -0.000279806 0.000305373 -0.000869261 0.000978820 -0.000471873 0.000333445 0.000857969 -0.000587173 -0.000799211 -0.001070808 0.000409125 0.001211146 0.000042599 -0.000784013 -0.000067226 0.000465439 0.000950946 0.000889926 0.000198743 0.001005833 -0.000164257 -0.000408437 -0.000837100 -0.002455572 -0.001609254 0.000042293 0.001530313 -0.003097102 -0.002508028 0.004052161 -0.000620478 0.000003570 0.001548401 -0.003031224 0.002578487 0.089993586 0.017982738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.27896272571 -1008.27898914459 -0.000026418880 -1008.27898859608 0.000000548519 -1008.27898948290 -0.000000886822 -1008.27898977786 -0.000000294966 -1008.27898979650 -0.000000018631 -1008.27898979714 -0.000000000646 -1008.27898979731 -0.000000000168 -1008.27898979734 -0.000000000035 -1008.27898980 9 1.004158207873e+03 -4.457171389751e+03 1.399139164723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74112 1.22722 0.97962 1.00507 1.10591 0.84971 1.79156 1.79503 1.80688 0.21122 0.21090 0.20933 0.61919 0.66245 0.80924 0.33953 0.43723 0.83378 1.13255 0.85916 0.97707 0.86432 1.31285 1.04323 1.01373 0.43386 0.21555 0.38033 1.15913 0.83112 0.82584 0.72978 0.96274 0.99904 1.16423 0.08403 0.15331 0.45860 1.16043 0.82964 0.94931 0.77434 0.80172 1.04924 0.85442 0.21626 0.16195 0.24493 1.17429 0.81427 0.72206 0.63418 0.88814 0.86171 0.90521 0.16548 0.07195 0.17781 1.17430 0.81428 0.72335 0.63012 0.87458 0.87074 0.90671 0.14791 0.08990 0.18136 1.17424 0.81420 0.72217 0.64818 0.85164 0.90102 0.92766 0.07130 0.16222 0.21032 1.17425 0.81422 0.72209 0.65521 0.85076 0.90012 0.92738 0.05074 0.16781 0.18495 1.17435 0.81382 0.75010 0.39305 0.89192 0.90205 0.80240 -0.13681 -0.24378 0.18787 1.17440 0.81384 0.72613 0.78571 0.82266 0.91374 0.83352 0.02098 0.02186 0.32527 1.17416 0.81399 0.73865 0.37831 0.91429 0.85447 0.90254 -0.13255 -0.10504 0.23290 1.17433 0.81398 0.73712 0.65100 0.85328 0.87351 0.84563 -0.00036 0.04229 0.25913 1.17457 0.81356 0.78338 0.33220 0.79103 0.95132 0.79313 0.27209 0.14899 0.21944 1.17457 0.81416 0.79561 0.24465 0.88872 0.84807 0.73286 0.06791 0.04671 0.16432 1.17417 0.81431 0.72407 0.72804 0.87699 0.93806 0.93062 0.16683 0.24045 0.20144 0.51441 0.27119 0.51288 0.27739 0.51457 0.27172 0.51301 0.27364 0.51046 0.26286 0.51105 0.25538 0.51011 0.26138 0.51117 0.25835 0.48746 0.15984 0.50394 0.25105 0.50429 0.22510 0.50397 0.25126 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.365030 -0.232653 -0.367843 -0.042234 -0.415109 -0.413261 -0.482964 -0.447527 0.465018 -0.438105 0.228291 -0.249902 -0.279707 0.222420 -0.794993 0.214405 0.209731 0.213717 0.213352 0.226677 0.233566 0.228516 0.230473 0.352708 0.245010 0.270615 0.244767 0.00000 3.30588720e-01 2.46944367e-01 2.91235720e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8403 0.6277 0.0074 1.0488 -74.1118 -114.3310 -95.7881 11.8799 -0.2023 0.3143 20.6319 -19.5874 -1.0445 11.8799 -0.2023 0.3143 -39.2293 11.3685 1.9203 37.2516 -49.6908 1.4807 0.7025 -17.5721 -0.5735 -1.3969 -3481.1355 -1732.5942 -144.5612 63.8445 -0.5002 -17.8862 11.5884 0.2926 1.5690 -930.7840 -667.4593 -263.9600 -2.1166 -1.8586 -13.6489 0 -1008.2789898 7.619E-9 2.249E-5 15.3392999,-14.5627605,-0.7765394,8.8323992,-0.1504334,0.2337095 C01 [X(C11H12N2O1S1)] 0.3305887 0.2469444 0.0029124 @ 0.000030972 -0.000013888 -0.000007955 0.000007970 0.000015560 -0.000040733 -0.000003144 -0.000033447 -0.000014172 -0.000033744 -0.000065998 0.000018912 0.000008938 0.000008314 0.000000441 0.000007778 0.000000789 0.000001851 -0.000010135 -0.000002791 0.000006831 0.000016694 -0.000007389 0.000002273 0.000050722 -0.000025709 -0.000010057 -0.000062073 0.000025225 0.000005833 -0.000069946 0.000003396 0.000023211 0.000011089 0.000026613 -0.000001943 0.000072750 0.000057425 -0.000023208 -0.000027338 -0.000001742 0.000067241 0.000004175 0.000012479 -0.000022835 -0.000000810 0.000005700 0.000006586 0.000003830 0.000001117 0.000002618 -0.000000620 -0.000000282 0.000001859 -0.000002689 0.000000588 0.000004151 -0.000005282 0.000000247 0.000005213 -0.000001175 -0.000001047 0.000008443 0.000001390 0.000000188 -0.000001816 0.000003261 0.000003840 -0.000003793 0.000000151 0.000005292 -0.000006166 -0.000003854 -0.000002722 -0.000010286 -0.000001956 -0.000008831 -0.000006885 0.000003041 -0.000002927 -0.000005615 208.19549999999992 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290230 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21552.inp" -scrdir="/scratch/" chk=000290230-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 000290230 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000031 0.012382 0.003957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.059952e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5950366236 182 420 182 58 58 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 27 27 27 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 0 208.19549999999992 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836768 0.000000 2.817426 2.325502 0.000000 5.203032 6.021414 3.713793 0.000000 4.657754 7.376391 6.239514 5.478159 0.000000 4.225951 7.050360 6.341153 6.341629 1.548215 0.000000 4.142623 6.588282 5.097215 3.960203 1.549890 2.561529 0.000000 2.915305 5.735892 5.387492 6.240419 2.561582 1.553433 3.074592 0.000000 2.677117 5.076292 3.729344 3.670668 2.528364 2.878497 1.516567 2.572522 0.000000 1.827141 4.612090 3.930678 4.898289 2.843993 2.499755 2.537552 1.506966 1.380327 0.000000 2.662154 4.286305 2.483450 2.625144 3.913632 4.316788 2.636722 3.815847 1.455609 2.361568 0.000000 1.797253 2.881775 1.396836 3.554632 4.884445 4.947878 3.838976 4.030812 2.393171 2.550280 1.405235 0.000000 4.032067 5.147307 2.945883 1.200017 4.633269 5.341764 3.145986 5.101722 2.556398 3.719839 1.425332 2.468230 0.000000 3.231570 1.263901 1.404469 5.064483 7.342955 7.249455 6.333866 6.099326 4.883861 4.772458 3.794319 2.496850 4.349353 0.000000 4.748968 2.466192 2.461309 5.557179 8.682197 8.690660 7.557054 7.594790 6.181931 6.227783 4.932726 3.805705 5.132186 1.521464 0.000000 5.723724 8.427238 7.189677 5.990572 1.105882 2.191400 2.184787 3.520302 3.470406 3.903744 4.781706 5.861761 5.298464 8.345267 9.647459 0.000000 4.788911 7.456062 6.398712 5.767550 1.108275 2.178013 2.184482 2.779118 2.904801 3.097872 4.194175 5.074998 4.927194 7.454997 8.790931 1.779725 0.000000 5.075599 7.906113 7.356006 7.390414 2.192566 1.105889 3.520068 2.184979 3.939207 3.445676 5.383280 5.962649 6.407624 8.200542 9.668458 2.497026 2.540524 0.000000 4.477519 7.201201 6.447852 6.358170 2.180612 1.107684 2.782902 2.185418 3.121446 2.869051 4.452265 5.099401 5.402645 7.364120 8.770366 2.545623 3.091404 1.782025 0.000000 4.675869 7.008997 5.433962 3.975722 2.190793 2.943953 1.109365 3.669885 2.154934 3.165379 3.029685 4.258389 3.312396 6.693753 7.852894 2.437833 3.087824 3.896595 2.737411 0.000000 4.773452 6.999343 5.288600 3.526073 2.195694 3.512021 1.107088 3.985290 2.163004 3.341092 2.855981 4.174013 2.946350 6.599413 7.700830 2.598546 2.445980 4.359001 3.837954 1.770810 0.000000 3.281959 5.986365 5.801011 6.775252 2.938175 2.192625 3.662059 1.109688 3.198501 2.157825 4.368597 4.495806 5.645810 6.427183 7.921211 3.890054 2.725291 2.437391 3.088567 4.449645 4.382069 0.000000 3.053367 5.709041 5.712598 6.965645 3.509730 2.193695 3.987077 1.107146 3.373423 2.166393 4.465251 4.441589 5.804671 6.240037 7.750822 4.356127 3.831634 2.591540 2.441801 4.393017 4.973394 1.775284 0.000000 3.726556 3.226867 1.025787 3.046868 6.558672 6.853301 5.262273 6.067625 4.071816 4.568011 2.653880 2.060525 2.575113 2.094682 2.565528 7.427511 6.738950 7.904922 6.924376 5.515689 5.286471 6.511606 6.484503 0.000000 5.222892 3.187265 2.768857 5.389353 8.855553 9.032828 7.699286 7.977938 6.398481 6.574869 5.089001 4.111879 5.104943 2.181049 1.105577 9.806974 8.865997 10.009867 9.203156 8.070449 7.689018 8.216695 8.265179 2.619791 0.000000 5.263128 2.587238 3.378043 6.647819 9.484264 9.371249 8.446311 8.171954 7.017309 6.895552 5.857853 4.624564 6.177254 2.143875 1.099129 10.483325 9.568233 10.303409 9.459418 8.765423 8.649605 8.447064 8.221507 3.632580 1.792349 0.000000 5.223690 3.188783 2.766137 5.382100 8.921819 8.949926 7.691384 7.975426 6.393497 6.572048 5.082625 4.108591 5.097508 2.181058 1.105591 9.823318 9.148285 9.973740 8.905079 7.836244 7.842623 8.430746 8.110611 2.614630 1.788828 1.792385 0.000000 C11H12N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:15,5,6,7,8,13,14,9,11,10,12,4,3,2,1/CRV:6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27SO1NN1CCCCC3C3C3C3C2C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9551780 0.3509443 0.2599048 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= 7021 NPrTT= 35330 LenC2= 6335 LenP2D= 20848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.54D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.92204687923 -1007.73193201400 0.190114865228 -1008.12113395713 -0.389201943126 -1008.14846690506 -0.027332947927 -1008.26430187948 -0.115834974422 -1008.27567781512 -0.011375935641 -1008.27833785378 -0.002660038657 -1008.27879150211 -0.000453648333 -1008.27888885152 -0.000097349412 -1008.27889188756 -0.000003036040 -1008.27898483793 -0.000092950369 -1008.27898483007 0.000000007863 -1008.27898489512 -0.000000065051 -1008.27898509172 -0.000000196600 -1008.27898512916 -0.000000037440 -1008.27898513375 -0.000000004589 -1008.27898513406 -0.000000000310 -1008.27898513407 -0.000000000010 -1008.27898513407 -0.000000000005 -1008.27898513 19 1.004158247489e+03 -4.457171344659e+03 1.399139075413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 4.43D+02 1.56D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 2.34D+02 2.62D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 2.01D+00 1.65D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 1.60D-03 5.18D-03. 56 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 2.45D-07 9.36D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 3.84D-11 9.53D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 5.00D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.062 -0.050 176.734 0.045 1.183 80.039 345.510 -18.032 419.335 0.058 5.926 130.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.400S Mon Apr 9 15:40:05 2018 -88.13081 -18.76191 -14.07209 -14.02043 -10.02909 -9.99646 -9.95601 -9.94850 -9.93629 -9.92741 -9.92065 -9.91658 -9.91053 -9.90609 -9.90378 -7.73130 -5.75364 -5.74841 -5.74250 -0.97752 -0.89356 -0.84179 -0.81694 -0.75237 -0.71922 -0.70480 -0.67248 -0.66231 -0.59612 -0.57881 -0.56244 -0.53604 -0.51352 -0.47620 -0.44652 -0.44177 -0.42856 -0.41425 -0.39348 -0.38876 -0.38392 -0.38166 -0.37369 -0.36306 -0.35582 -0.35337 -0.33435 -0.33220 -0.30842 -0.30789 -0.30480 -0.29625 -0.29156 -0.28785 -0.27654 -0.22918 -0.22756 -0.19307 -0.08241 -0.03651 -0.03033 -0.02043 -0.00403 0.02474 0.06188 0.08101 0.08518 0.09042 0.09822 0.10364 0.10909 0.11864 0.12275 0.14138 0.14794 0.15287 0.15773 0.16506 0.16836 0.17916 0.18071 0.19023 0.19957 0.21470 0.21608 0.23450 0.23682 0.24329 0.25309 0.25796 0.26249 0.27521 0.28111 0.28616 0.29331 0.30334 0.31657 0.31908 0.32101 0.34062 0.34967 0.36168 0.36562 0.37349 0.38489 0.38797 0.39657 0.41509 0.42485 0.44121 0.45030 0.46188 0.47632 0.48068 0.48318 0.48886 0.50071 0.51103 0.52095 0.52365 0.55930 0.56157 0.57362 0.61592 0.62302 0.63215 0.64450 0.66415 0.68094 0.70950 0.75353 0.75509 0.78118 0.78958 0.82662 0.84745 0.86747 0.90639 0.93436 0.94763 0.95265 0.96432 0.97120 1.00902 1.03530 1.04769 1.06549 1.08118 1.08765 1.09405 1.10706 1.12066 1.15727 1.15876 1.17819 1.23037 1.25107 1.27096 1.36227 1.40508 1.42821 1.43996 1.63159 5.08827 5.13497 5.30860 7.50550 22.32658 22.39484 22.52659 22.58564 22.59469 22.60349 22.62760 22.64838 22.66991 22.69203 22.79311 31.46174 31.49214 41.51687 191.78119 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.365116 -0.232645 -0.367824 -0.042246 -0.415061 -0.413314 -0.482979 -0.447554 0.465035 -0.438016 0.228214 -0.250002 -0.279670 0.222421 -0.794994 0.214407 0.209707 0.213726 0.213357 0.226672 0.233563 0.228510 0.230476 0.352713 0.245008 0.270616 0.244765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N C C C C C C C C C C C 0.365116 -0.232645 -0.015111 -0.042246 0.009053 0.013770 -0.022745 0.011432 0.465035 -0.438016 0.228214 -0.250002 -0.279670 0.222421 -0.034605 0.00000 -3.38328603e-01 -2.36301310e-01 3.93773037e-03 2.11062300e+02 -5.00739941e-02 1.76734062e+02 4.50137545e-02 1.18292675e+00 8.00387187e+01 -66.7841 -8.0205 -0.0019 -0.0015 -0.0010 2.4787 7.5206 53.4379 74.5189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.7694 53.3922 74.5164 93.3453 95.4122 114.1995 119.5666 174.0886 230.4760 234.2516 280.9709 303.6640 324.4258 357.3929 401.6075 442.7019 469.8104 470.6514 512.9452 525.2010 537.2870 575.9012 582.9564 650.4640 677.5657 683.4559 734.8006 809.5435 821.7655 852.0691 903.1461 957.2187 959.3037 968.9789 998.2530 1020.8400 1033.2453 1081.6976 1095.8261 1135.6458 1160.1663 1175.3836 1228.8728 1240.0518 1256.6173 1300.3452 1322.0588 1328.4849 1343.7863 1348.4497 1382.7363 1397.8931 1425.9423 1455.6369 1459.3701 1462.8306 1466.5203 1470.0691 1474.9617 1544.1359 1597.6234 1626.6963 2152.7206 2965.2451 2969.9338 2984.5513 2987.9763 2991.2893 3021.3615 3025.8827 3048.6087 3057.0025 3075.7240 3138.3703 3489.3713 1.0444 4.1004 5.7091 6.7934 3.8156 3.0461 5.5833 4.8964 3.7504 6.2137 2.7594 2.1932 3.5907 7.6413 5.8363 3.9648 7.9444 7.8821 4.3737 3.7591 3.6184 3.4665 4.0779 1.4238 5.5414 4.5378 3.9575 3.6399 1.4700 2.7877 1.4764 2.6789 2.5497 2.9918 2.8656 3.7218 1.6423 1.8670 1.8309 1.1510 1.8751 2.0693 2.9113 1.2876 1.2636 2.1311 2.3021 1.4258 1.4980 1.5278 1.2352 4.0941 2.0895 1.1235 1.2295 1.0827 1.0458 1.0914 1.0943 4.6643 6.8900 5.5597 12.6045 1.0630 1.0631 1.0647 1.0626 1.0385 1.0952 1.0961 1.0989 1.1043 1.0982 1.0982 1.0772 0.0027 0.0069 0.0187 0.0349 0.0205 0.0234 0.0470 0.0874 0.1174 0.2009 0.1283 0.1192 0.2227 0.5751 0.5546 0.4578 1.0331 1.0287 0.6780 0.6109 0.6154 0.6774 0.8165 0.3549 1.4989 1.2489 1.2590 1.4055 0.5849 1.1925 0.7095 1.4462 1.3824 1.6550 1.6825 2.2852 1.0330 1.2871 1.2954 0.8746 1.4870 1.6844 2.5903 1.1666 1.1756 2.1231 2.3707 1.4826 1.5938 1.6367 1.3914 4.7136 2.5032 1.4026 1.5429 1.3650 1.3252 1.3896 1.4026 6.5525 10.3614 8.6680 34.4152 5.5068 5.5248 5.5880 5.5898 5.4750 5.8902 5.9130 6.0177 6.0801 6.1211 6.3729 7.7275 0.2817 0.4007 15.3396 10.5792 2.3058 0.0924 2.4123 0.6771 3.1363 5.0740 0.6378 0.5561 2.5952 0.0715 1.2336 0.9299 4.9519 2.8926 6.1749 8.5221 1.9527 1.0610 4.9143 69.5939 5.0055 13.3294 1.3832 1.9315 6.0653 5.8261 1.3088 3.3332 21.7296 2.8538 12.5418 17.2977 8.3667 0.0713 1.3709 2.0834 2.7730 2.1462 81.7270 1.7540 9.5655 95.2941 41.3467 9.4431 7.8257 4.6481 48.1558 47.2131 135.1124 3.1854 17.1824 13.5128 20.7996 12.3791 4.6720 323.7081 28.4278 100.2399 99.9164 32.1411 22.5042 34.1824 29.4223 5.1854 35.3448 13.6692 64.8391 58.9108 10.7896 5.5526 24.5761 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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