Gaussian 09 GINC-KIMIK2124 CBGUSER 000078525 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21390.inp" -scrdir="/scratch/" chk=000078525.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 7 12 15 4 6 7 5 8 9 10 14 16 17 11 13 18 11 19 12 20 21 13 22 23 24 25 26 27 28 1.6967 1.36 1.4273 1.4462 1.4739 1.4122 1.4026 1.4068 1.4525 1.4035 1.5166 1.0948 1.0927 1.4965 1.3979 1.0845 1.3327 1.0848 1.3916 1.0883 1.0864 1.3892 1.085 1.0947 1.0944 1.0946 1.0953 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 6 3 3 5 4 4 9 3 3 3 14 14 16 1 1 3 4 4 13 5 5 11 5 5 12 7 7 9 2 2 10 8 8 12 6 6 6 23 23 24 2 2 2 26 26 27 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 6 7 7 5 8 8 9 10 10 14 16 17 16 17 17 3 11 11 13 18 18 11 19 19 12 20 20 9 21 21 10 13 13 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.1155 116.4663 121.1534 122.3803 119.6103 122.3978 117.9919 119.9056 120.6786 119.4158 110.1447 109.3785 112.3926 108.229 112.9326 103.4428 125.387 118.0953 116.5177 121.1441 123.0777 115.7604 120.569 119.1169 120.3142 120.408 120.401 119.191 122.244 118.5927 119.1633 120.1993 120.1853 119.6154 120.1619 116.0736 123.7638 111.5819 111.8494 110.1067 107.4417 107.8211 107.8674 111.5274 107.1745 111.5413 106.9921 112.2656 106.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 12 12 12 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 1 1 3 3 4 4 18 18 5 5 19 19 5 5 20 20 2 2 10 10 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 10 13 26 27 28 5 8 5 8 14 16 17 14 16 17 1 11 1 11 9 10 9 10 13 18 13 18 11 19 11 19 12 20 12 20 23 24 25 23 24 25 23 24 25 9 21 9 21 12 22 12 22 7 21 7 21 2 13 2 13 8 22 8 22 -179.9782 0.0036 -63.2879 179.9215 63.1259 179.9652 -0.0405 -0.0475 179.9468 90.0028 -151.1655 -36.8692 -89.9843 28.8474 143.1437 -179.9529 0.0932 0.0337 -179.9203 -0.0164 179.9855 179.9891 -0.0091 -179.9887 -1.584 0.0057 178.4104 0.0281 -179.9694 -179.9737 0.0288 0.0192 179.9894 -179.9789 -0.0087 -62.4615 57.9289 177.8497 178.0059 -61.6037 58.3172 64.1082 -175.5014 -55.5805 179.9601 -0.0126 -0.0825 179.9448 -0.0124 179.6762 -178.5281 1.1604 0.0225 179.995 -179.9801 -0.0075 179.9563 -0.0256 -0.0142 -179.9961 -179.9598 0.3768 0.0221 -179.6413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 36399 LenC2= 6613 LenP2D= 22093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00846 0.01041 0.01235 0.01324 0.01558 0.01752 0.01895 0.01943 0.02046 0.02081 0.02107 0.02125 0.02169 0.02187 0.02206 0.02227 0.02305 0.03895 0.04426 0.05177 0.05581 0.05856 0.09459 0.09868 0.10707 0.12764 0.14462 0.15256 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16020 0.16133 0.16318 0.21742 0.22288 0.22480 0.23548 0.23850 0.24231 0.24737 0.24898 0.25082 0.29035 0.30770 0.31106 0.32819 0.33584 0.34128 0.34213 0.34268 0.34279 0.34301 0.34331 0.34475 0.35024 0.35183 0.35259 0.35390 0.35474 0.35649 0.35896 0.36737 0.38359 0.40239 0.41035 0.42172 0.44431 0.45650 0.46338 0.47695 0.52713 0.55477 0.57283 RFO step: Lambda=-3.05425484D-07. 1 2 3 0.00136049 0.00000135 0.00000000 0.00000106 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.27198 2.64998 2.76818 2.67852 2.81688 2.66418 2.72244 2.68672 2.73081 2.67701 2.91260 2.08603 2.08435 2.74407 2.65907 2.06297 2.60241 2.07038 2.65797 2.06869 2.06353 2.68715 2.06685 2.08723 2.08486 2.08807 2.09295 2.07786 2.09288 2.05469 2.07950 2.14028 2.06308 2.08670 2.13375 2.06273 2.06428 2.09563 2.12328 1.96157 1.85372 1.89324 1.90376 1.95594 1.89167 2.15193 2.09855 2.03270 2.11458 2.10888 2.05967 2.10044 2.07821 2.10450 2.10977 2.09570 2.07771 2.14008 2.01736 2.12573 2.02241 2.17739 2.08337 2.10005 2.07271 2.11041 1.95744 1.91478 1.91535 1.89681 1.89201 1.88590 1.94493 1.83318 1.94379 1.91269 1.91433 1.91325 -3.13603 0.01139 -1.07671 3.13684 1.06713 3.10595 -0.03981 -0.06341 3.07401 1.50035 -2.70237 -0.67214 -1.61471 0.46576 2.49598 -3.07229 0.06751 0.04179 -3.10160 0.02059 -3.12459 -3.11699 0.02101 3.12464 -0.02886 -0.02108 3.10861 0.01359 -3.13680 -3.12435 0.00845 -0.00615 3.13616 3.13173 -0.00915 -1.04312 1.06655 3.13608 -3.09410 -0.98443 1.08510 1.09434 -3.07918 -1.00965 3.10820 -0.02921 -0.03166 3.11411 0.00616 -3.14126 -3.12386 0.01191 -0.00780 3.12936 -3.14047 -0.00331 3.13792 -0.00916 -0.00438 3.13172 -3.13833 0.00921 0.00928 -3.12637 -0.00013 -0.00003 0.00008 0.00008 -0.00003 -0.00005 -0.00002 0.00009 0.00003 0.00002 0.00001 0.00001 0.00005 -0.00005 0.00007 -0.00001 0.00005 0.00003 0.00005 0.00001 0.00002 0.00002 0.00006 0.00003 0.00004 0.00002 0.00000 0.00005 0.00000 -0.00019 0.00004 0.00006 -0.00010 -0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00005 0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00014 0.00008 0.00002 -0.00010 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00004 0.00000 0.00006 0.00002 -0.00001 -0.00002 -0.00012 -0.00005 -0.00015 -0.00037 -0.00033 -0.00035 -0.00034 -0.00030 -0.00032 0.00003 0.00000 0.00001 -0.00003 0.00005 0.00000 0.00015 0.00011 0.00000 0.00001 -0.00010 -0.00010 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00002 -0.00009 -0.00007 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00010 0.00002 -0.00002 0.00006 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00046 0.00003 0.00030 0.00018 -0.00006 -0.00009 -0.00014 0.00017 0.00009 0.00005 0.00002 0.00003 0.00012 -0.00009 0.00015 -0.00001 0.00005 0.00008 0.00006 0.00002 0.00005 0.00006 0.00011 0.00007 0.00008 0.00005 -0.00005 0.00015 -0.00006 -0.00059 0.00000 0.00024 -0.00023 -0.00008 0.00006 0.00003 -0.00009 0.00011 -0.00003 0.00008 -0.00032 0.00021 -0.00013 0.00040 -0.00028 -0.00003 0.00026 -0.00024 -0.00008 0.00011 -0.00003 0.00004 -0.00002 -0.00002 -0.00011 -0.00001 0.00012 0.00012 -0.00001 -0.00012 0.00009 -0.00017 0.00008 -0.00003 -0.00017 0.00020 -0.00005 0.00005 0.00024 -0.00014 -0.00018 0.00008 -0.00021 0.00006 -0.00020 -0.00002 0.00032 0.00003 0.00100 0.00071 -0.00092 -0.00082 -0.00080 -0.00077 0.00038 -0.00016 0.00100 0.00173 0.00141 0.00102 0.00114 0.00082 0.00042 -0.00066 -0.00013 -0.00005 0.00048 0.00042 0.00057 -0.00069 -0.00054 -0.00073 -0.00039 0.00041 0.00075 -0.00042 -0.00008 -0.00058 -0.00024 0.00030 0.00003 0.00046 0.00019 0.00176 0.00159 0.00185 0.00220 0.00203 0.00229 0.00239 0.00222 0.00248 0.00066 0.00059 0.00014 0.00007 -0.00004 0.00009 -0.00037 -0.00024 0.00014 0.00021 -0.00020 -0.00013 -0.00020 0.00008 0.00007 0.00034 0.00009 -0.00004 -0.00021 -0.00034 -0.00045 -0.00001 0.00025 0.00021 -0.00008 -0.00012 -0.00011 0.00021 0.00010 0.00005 0.00002 0.00004 0.00013 -0.00015 0.00017 -0.00001 0.00008 0.00010 0.00009 0.00003 0.00006 0.00006 0.00015 0.00010 0.00009 0.00006 -0.00003 0.00017 -0.00004 -0.00073 0.00008 0.00026 -0.00033 -0.00012 0.00009 0.00003 -0.00008 0.00012 -0.00004 0.00009 -0.00034 0.00023 -0.00010 0.00036 -0.00031 -0.00005 0.00028 -0.00023 -0.00008 0.00015 -0.00006 0.00003 -0.00004 0.00001 -0.00013 0.00000 0.00013 0.00013 -0.00006 -0.00007 0.00011 -0.00022 0.00011 -0.00004 -0.00012 0.00015 -0.00007 0.00004 0.00024 -0.00012 -0.00017 0.00008 -0.00021 0.00006 -0.00019 0.00001 0.00027 0.00006 0.00096 0.00071 -0.00086 -0.00080 -0.00081 -0.00079 0.00026 -0.00021 0.00084 0.00136 0.00108 0.00066 0.00080 0.00051 0.00010 -0.00063 -0.00013 -0.00005 0.00045 0.00047 0.00058 -0.00054 -0.00043 -0.00073 -0.00038 0.00031 0.00065 -0.00042 -0.00013 -0.00053 -0.00024 0.00026 0.00001 0.00037 0.00012 0.00164 0.00147 0.00174 0.00207 0.00189 0.00216 0.00229 0.00211 0.00238 0.00068 0.00057 0.00020 0.00009 0.00000 0.00013 -0.00034 -0.00021 0.00008 0.00020 -0.00021 -0.00009 -0.00018 0.00005 0.00006 0.00030 0.00008 -0.00006 -0.00019 -0.00032 3.27154 2.64996 2.76843 2.67873 2.81680 2.66406 2.72234 2.68693 2.73091 2.67707 2.91263 2.08607 2.08449 2.74393 2.65924 2.06296 2.60249 2.07048 2.65806 2.06873 2.06359 2.68721 2.06700 2.08733 2.08495 2.08813 2.09293 2.07803 2.09284 2.05396 2.07958 2.14054 2.06275 2.08658 2.13384 2.06276 2.06420 2.09575 2.12323 1.96166 1.85339 1.89347 1.90366 1.95630 1.89137 2.15188 2.09883 2.03247 2.11450 2.10902 2.05961 2.10048 2.07817 2.10451 2.10965 2.09570 2.07784 2.14021 2.01730 2.12566 2.02253 2.17717 2.08348 2.10002 2.07259 2.11056 1.95737 1.91482 1.91559 1.89670 1.89184 1.88599 1.94472 1.83325 1.94359 1.91270 1.91459 1.91331 -3.13507 0.01210 -1.07758 3.13603 1.06632 3.10517 -0.03955 -0.06361 3.07485 1.50171 -2.70129 -0.67148 -1.61391 0.46627 2.49609 -3.07292 0.06738 0.04174 -3.10115 0.02106 -3.12401 -3.11753 0.02058 3.12391 -0.02924 -0.02077 3.10926 0.01317 -3.13693 -3.12488 0.00820 -0.00589 3.13617 3.13209 -0.00903 -1.04147 1.06802 3.13782 -3.09203 -0.98254 1.08727 1.09662 -3.07707 -1.00727 3.10889 -0.02864 -0.03145 3.11420 0.00616 -3.14112 -3.12420 0.01171 -0.00772 3.12956 -3.14068 -0.00340 3.13774 -0.00911 -0.00432 3.13202 -3.13825 0.00915 0.00909 -3.12669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000033 0.007349 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.630401e-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 R29 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 7 12 15 4 6 7 5 8 9 10 14 16 17 11 13 18 11 19 12 20 21 13 22 23 24 25 26 27 28 1.7315 1.4023 1.4649 1.4174 1.4906 1.4098 1.4407 1.4218 1.4451 1.4166 1.5413 1.1039 1.103 1.4521 1.4071 1.0917 1.3771 1.0956 1.4065 1.0947 1.092 1.422 1.0937 1.1045 1.1033 1.105 1.1075 1.0996 1.1075 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 4 4 6 3 3 5 4 4 9 3 3 3 14 14 16 1 1 3 4 4 13 5 5 11 5 5 12 7 7 9 2 2 10 8 8 12 6 6 6 23 23 24 2 2 2 26 26 27 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 6 7 7 5 8 8 9 10 10 14 16 17 16 17 17 3 11 11 13 18 18 11 19 19 12 20 20 9 21 21 10 13 13 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.7251 119.1468 122.629 118.2058 119.559 122.2546 118.186 118.2745 120.0705 121.6547 112.3895 106.2104 108.4747 109.0774 112.0672 108.3848 123.2967 120.2381 116.4652 121.1566 120.8297 118.0104 120.3464 119.0726 120.579 120.8811 120.075 119.0439 122.6177 115.5865 121.7953 115.8757 124.755 119.3685 120.3241 118.7574 120.9177 112.1532 109.7089 109.7414 108.6795 108.4044 108.0543 111.4363 105.0338 111.3707 109.5892 109.6828 109.621 -DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 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 15 15 12 12 12 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 1 1 3 3 4 4 18 18 5 5 19 19 5 5 20 20 2 2 10 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 10 13 26 27 28 5 8 5 8 14 16 17 14 16 17 1 11 1 11 9 10 9 10 13 18 13 18 11 19 11 19 12 20 12 20 23 24 25 23 24 25 23 24 25 9 21 9 21 12 22 12 22 7 21 7 21 2 13 2 13 8 22 8 -179.6812 0.6525 -61.6912 179.7274 61.1421 177.958 -2.2811 -3.6329 176.128 85.9635 -154.8343 -38.511 -92.5162 26.6861 143.0093 -176.0291 3.8682 2.3942 -177.7085 1.1799 -179.0259 -178.5906 1.2036 179.0284 -1.6536 -1.2076 178.1104 0.7785 -179.7253 -179.0123 0.484 -0.3524 179.6886 179.4347 -0.5243 -59.7662 61.1089 179.6843 -177.2788 -56.4037 62.1718 62.7009 -176.424 -57.8485 178.0869 -1.6739 -1.8137 178.4255 0.3527 -179.9807 -178.984 0.6827 -0.4471 179.2991 -179.9357 -0.1895 179.7895 -0.5251 -0.251 179.4344 -179.8129 0.5278 0.5317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.19949999999994 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.146964 0.000000 2.765553 5.629383 0.000000 4.092293 4.183449 1.446178 0.000000 4.563290 3.667968 2.462374 1.402624 0.000000 3.187118 6.441453 1.473913 2.482697 3.776786 0.000000 1.696682 6.457046 1.412231 2.489771 2.869825 2.529083 0.000000 5.265675 3.658804 2.500167 1.406843 2.408082 2.859866 3.785630 0.000000 3.990525 4.851347 2.841336 2.471526 1.452462 4.313820 2.478639 3.744922 0.000000 5.965762 2.385319 3.755080 2.438439 1.403498 4.920777 4.273218 2.779240 2.466145 0.000000 2.740407 6.048591 2.474094 2.830360 2.419606 3.861528 1.496517 4.235645 1.332667 3.683307 0.000000 6.812090 1.359952 4.269469 2.823498 2.425557 5.115128 5.130152 2.415663 3.746620 1.391558 4.843898 0.000000 6.515201 2.383103 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|28 H 1S|2S 0.74102 1.22739 0.97730 1.00925 1.05963 0.88499 1.78925 1.80985 1.79743 0.21342 0.20985 0.21261 0.56931 0.83662 0.66320 0.29742 0.94739 0.77045 1.13220 0.85947 0.93889 0.88056 1.00348 1.16184 1.31019 0.16214 0.31956 0.46730 1.15924 0.83098 0.82425 0.74182 0.95675 0.97834 1.12342 0.02653 0.09411 0.39553 1.17430 0.81385 0.75837 0.33575 0.81762 0.95158 0.83299 -0.00829 -0.12393 0.19064 1.17427 0.81385 0.75544 0.40608 0.93455 0.91398 0.79547 -0.16788 -0.23906 0.20269 1.17423 0.81425 0.73453 0.63092 0.97179 0.77074 0.92491 0.18879 0.07078 0.12167 1.17452 0.81405 0.76002 0.63521 0.91814 0.85581 0.75042 0.01818 0.22067 0.26650 1.17429 0.81398 0.74710 0.53786 0.92143 0.93767 0.78841 0.06111 0.13031 0.25603 1.17435 0.81393 0.75927 0.49656 0.95088 0.93099 0.75598 -0.00744 0.16354 0.23804 1.17426 0.81399 0.74461 0.57436 0.91911 0.93755 0.80191 0.13110 0.21520 0.24603 1.17440 0.81399 0.75682 0.53033 0.95373 0.90350 0.75642 -0.02415 0.05815 0.20947 1.17435 0.81394 0.77648 0.26265 0.78922 0.96668 0.82648 -0.04527 -0.11216 0.18480 1.17426 0.81400 0.74646 0.54476 0.93546 0.92717 0.79999 0.10011 0.12270 0.27722 1.17419 0.81437 0.72749 0.66854 0.93704 0.91836 0.87841 0.23186 0.20381 0.13168 1.17427 0.81430 0.74876 0.68038 0.87889 0.81800 0.97162 0.17697 0.11868 0.17983 0.51028 0.21730 0.52070 0.25223 0.52076 0.23800 0.51954 0.22836 0.51377 0.22603 0.51395 0.22089 0.51910 0.22240 0.51521 0.25564 0.51031 0.22731 0.51334 0.26483 0.51676 0.25926 0.51587 0.22920 0.51672 0.25903 -5.7902 2.8057 -0.0469 6.4343 -107.0191 -83.0997 -99.0750 -2.4459 1.6203 -2.4590 -10.6211 13.2982 -2.6771 -2.4459 1.6203 -2.4590 -266.9643 -16.8775 0.7455 -26.6410 50.2517 1.4063 -31.1180 1.1633 0.6849 -1.9485 -4474.1075 -1063.8257 -190.8829 -39.1588 40.0127 43.0912 -29.2207 8.1259 -4.2818 -898.9242 -775.3615 -236.9914 -9.0406 1.1317 17.3985 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 0 206.19949999999994 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.225775 0.000000 2.768702 5.676559 0.000000 4.090169 4.260425 1.417412 0.000000 4.620382 3.698165 2.469669 1.440655 0.000000 3.068335 6.572490 1.490630 2.507816 3.830422 0.000000 1.731460 6.509216 1.409825 2.480246 2.890074 2.489199 0.000000 5.250105 3.767898 2.486241 1.421750 2.455969 2.904318 3.784996 0.000000 4.056363 4.878106 2.824820 2.477114 1.445083 4.315192 2.482124 3.768357 0.000000 6.036693 2.380419 3.763843 2.475375 1.416613 4.982692 4.306525 2.822264 2.498743 0.000000 2.763851 6.113028 2.433288 2.824473 2.448601 3.801810 1.452100 4.245446 1.377136 3.748519 0.000000 6.863563 1.402307 4.277774 2.860677 2.455707 5.186377 5.161408 2.454074 3.785766 1.406537 4.904197 0.000000 6.522723 2.502394 3.770847 2.464036 2.831118 4.310839 4.943925 1.407122 4.275900 2.441747 5.097202 1.421978 0.000000 3.678016 7.069959 2.519474 3.313174 4.601694 1.541282 3.355552 3.455218 5.122765 5.653888 4.622016 5.735575 4.768130 0.000000 9.239845 1.464859 6.556639 5.161547 4.908774 7.206921 7.567248 4.303883 6.200684 3.720497 7.356957 2.454304 2.897307 7.589936 0.000000 2.505437 7.510381 2.087880 3.350699 4.525265 1.103878 2.527989 3.923211 4.733566 5.779962 3.946581 6.117918 5.318818 2.169395 8.199954 0.000000 4.031972 6.282403 2.116739 2.646430 4.039478 1.102992 3.316147 2.587233 4.775316 4.991849 4.486661 4.953781 3.913851 2.206699 6.755703 1.789741 0.000000 5.367853 4.644990 2.750278 2.191800 3.457631 2.563480 4.154447 1.091677 4.662951 3.913268 4.911152 3.429116 2.148156 2.932748 4.930758 3.605038 2.021441 0.000000 4.915498 4.982028 3.920350 3.468645 2.197098 5.410601 3.475085 4.648202 1.095599 2.732212 2.152199 4.133667 4.914681 6.188125 6.401565 5.804037 5.846727 5.615914 0.000000 6.654518 2.568129 4.648036 3.469048 2.181618 5.960400 4.954701 3.916924 2.738241 1.094704 4.108017 2.161423 3.430548 6.637735 4.029483 6.690440 6.026442 5.007761 2.514111 0.000000 2.842184 7.035717 3.400087 3.915305 3.453625 4.645977 2.161159 5.336507 2.161845 4.655372 1.091975 5.894166 6.171540 5.410949 8.334015 4.599164 5.403655 5.978690 2.509890 4.839232 0.000000 7.406746 2.791572 4.641894 3.443235 3.924678 4.922800 5.902999 2.158028 5.369257 3.439759 6.159669 2.194648 1.093732 5.237217 2.593670 5.952001 4.369328 2.446036 5.995660 4.342455 7.240870 0.000000 4.487896 6.386029 2.811521 3.132307 4.372813 2.208930 3.827636 2.975337 5.109266 5.217066 4.879523 5.128139 4.120463 1.104514 6.813101 3.105266 2.599876 2.462040 6.124720 6.216197 5.761836 4.501141 0.000000 3.173738 7.617230 2.784080 3.753415 4.840518 2.177073 3.167737 4.195261 5.085993 5.994703 4.397715 6.277473 5.484567 1.103260 8.265192 2.477844 3.108246 3.867626 6.102908 6.883716 5.024515 6.059734 1.793790 0.000000 4.336092 7.887389 3.465513 4.264523 5.617738 2.178756 4.286366 4.204182 6.175140 6.626960 5.627939 6.583784 5.482226 1.104957 8.268088 2.516748 2.533535 3.455616 7.252277 7.643354 6.377728 5.790296 1.792071 1.787100 0.000000 9.263033 2.135024 6.566393 5.220376 5.146103 7.093131 7.644988 4.232276 6.482442 4.094414 7.556637 2.783978 2.886572 7.254092 1.107544 8.145069 6.677740 4.720772 6.776152 4.529611 8.560544 2.383630 6.371790 7.926485 7.884962 0.000000 10.187581 2.047052 7.551266 6.141129 5.729079 8.269235 8.489513 5.370036 6.923977 4.427256 8.156176 3.328163 3.968761 8.657065 1.099555 9.250746 7.834536 6.027260 6.979391 4.495850 9.082520 3.687664 7.867890 9.298777 9.353752 1.803405 0.000000 9.271723 2.134182 6.546852 5.207059 5.136678 7.060150 7.640880 4.227355 6.476096 4.087660 7.553363 2.779089 2.886600 7.564290 1.107502 8.011562 6.460010 4.725351 6.771204 4.524968 8.560739 2.399109 6.865087 8.343919 8.150485 1.810935 1.803724 0.000000 1.2438401 0.2928359 0.2422193 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= 178 178 178 178 178 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 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= 36399 LenC2= 6599 LenP2D= 21965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.16D-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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -992.025140393362 -992.082542541850 -0.057402148488 -992.189095365513 -0.106552823663 -991.836463416288 0.352631949225 -992.194713868677 -0.358250452389 -992.233836678925 -0.039122810247 -992.234959414852 -0.001122735927 -992.235086049843 -0.000126634992 -992.235099857559 -0.000013807716 -992.235101374182 -0.000001516623 -992.235127173939 -0.000025799756 -992.235127367634 -0.000000193695 -992.235127224008 0.000000143625 -992.235127434520 -0.000000210511 -992.235127445603 -0.000000011083 -992.235127446031 -0.000000000428 -992.235127446119 -0.000000000088 -992.235127446109 0.000000000009 -992.235127446 18 9.888851289741e+02 -4.423901404893e+03 1.395213220391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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. -2.27802320e+00 1.10382969e+00 -1.84490666e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014936450 0.008560118 -0.001514390 -0.019932035 -0.029225787 0.004975207 -0.020566539 -0.014126433 -0.006588441 0.026564568 0.015714171 -0.003186031 -0.002711285 -0.027446297 0.004199416 0.017919839 -0.003484638 -0.002004972 -0.017113295 -0.016883870 0.002823750 -0.000441342 0.007861420 0.000835306 -0.036953448 0.004144314 0.000805253 -0.005218285 -0.007909067 0.001300217 0.037400398 0.025234624 -0.004728063 0.002776611 0.003914056 -0.001048733 0.019429907 0.021366253 -0.003822125 -0.002630253 0.008807991 0.007078613 -0.019882530 0.002718271 0.000317093 0.008085291 -0.007804958 -0.001232421 -0.009731179 -0.001236861 -0.000641168 0.005442584 0.003384884 -0.000735497 -0.004677217 -0.006170406 0.001039752 -0.000973793 -0.004150375 0.000568336 0.009392839 0.002336170 -0.000716398 -0.005299913 0.001070195 -0.000009739 -0.006168186 0.000896557 0.003680498 0.004815827 -0.004110854 0.000447024 0.002677376 0.006754150 -0.000350728 0.002986044 0.008214698 0.002841738 -0.002965022 -0.005468673 0.000895161 0.002836587 0.007040346 -0.005228657 0.037400398 0.011304363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.251282984405 -992.251310644704 -0.000027660299 -992.251309750868 0.000000893835 -992.251311197183 -0.000001446314 -992.251311282726 -0.000000085543 -992.251311294401 -0.000000011675 -992.251311295597 -0.000000001195 -992.251311295875 -0.000000000278 -992.251311295920 -0.000000000045 -992.251311295913 0.000000000007 -992.251311296 10 9.882161708888e+02 -4.404526892785e+03 1.385938705661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.022618 -18.804196 -14.068078 -9.978233 -9.976007 -9.968641 -9.961969 -9.938586 -9.937920 -9.927951 -9.927792 -9.927291 -9.920635 -9.918780 -9.892867 -7.624293 -5.647897 -5.641203 -5.634739 -0.980279 -0.908119 -0.796605 -0.758376 -0.716998 -0.703763 -0.687176 -0.656548 -0.633265 -0.595650 -0.586076 -0.559410 -0.539769 -0.502660 -0.495177 -0.461943 -0.448297 -0.432183 -0.424401 -0.411528 -0.410489 -0.401415 -0.390070 -0.385252 -0.370231 -0.362611 -0.357663 -0.341776 -0.328286 -0.321507 -0.313697 -0.304503 -0.292278 -0.288948 -0.282109 -0.240753 -0.211138 -0.175933 -0.165040 -0.095753 -0.048294 -0.038374 0.030776 0.032254 0.066543 0.069099 0.077929 0.096808 0.103120 0.106986 0.110769 0.115284 0.129189 0.136705 0.141465 0.147622 0.152051 0.158011 0.169981 0.178245 0.180655 0.190929 0.194366 0.206817 0.211431 0.219964 0.225229 0.240366 0.247562 0.257873 0.265351 0.272409 0.278218 0.280684 0.292482 0.299086 0.303766 0.310264 0.326805 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2.286227 2.772790 2.475717 2.588280 2.848845 2.834401 2.805999 2.965566 2.805866 2.847241 2.936437 2.859400 3.075167 2.678916 2.666450 2.734942 2.861966 2.748759 2.705938 2.557667 2.710463 2.889785 2.881131 2.695564 2.768915 2.768798 2.847745 3.065246 2.804553 2.859679 2.962386 3.943090 5.376789 13.856801 13.896723 13.871467 29.737094 57.408260 57.406815 57.391237 57.407612 57.410340 57.400602 57.399660 57.380738 57.404033 57.401126 57.392114 57.382267 80.070742 105.841377 495.175135 9.882161708888D+02 PT1217.900S 2017-06-13T09:49:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.016382 -0.235632 -0.130968 0.257117 0.410593 -0.402612 -0.413519 -0.368184 -0.276105 -0.558115 -0.132659 0.362832 -0.442140 -0.685741 -0.561699 0.272423 0.227068 0.241244 0.252103 0.260195 0.265164 0.258505 0.229147 0.262377 0.221835 0.223976 0.254932 0.224247 0.00000 -9.96864 -9.96197 -9.93859 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|28 H 1S|2S 0.74103 1.22737 0.97751 1.00921 1.05933 0.89146 1.78832 1.80963 1.79790 0.21362 0.21000 0.21264 0.55671 0.83196 0.66748 0.31164 0.94672 0.79060 1.13233 0.85936 0.94517 0.90155 0.97222 1.14545 1.31237 0.17650 0.33982 0.47865 1.15924 0.83097 0.82625 0.73575 0.96514 0.98522 1.11237 0.01449 0.11472 0.39150 1.17432 0.81389 0.75779 0.35958 0.82237 0.94333 0.82206 0.00380 -0.11606 0.19372 1.17431 0.81389 0.75469 0.42084 0.92844 0.90213 0.79211 -0.15840 -0.24744 0.21100 1.17431 0.81423 0.73509 0.64119 0.95967 0.76506 0.91298 0.18193 0.06446 0.12504 1.17452 0.81403 0.75919 0.61908 0.90834 0.86567 0.75142 0.02693 0.20454 0.26601 1.17432 0.81402 0.74700 0.54401 0.91333 0.93112 0.78879 0.03909 0.12580 0.26136 1.17439 0.81399 0.75754 0.52912 0.93495 0.93104 0.74518 0.01089 0.15493 0.24185 1.17430 0.81401 0.74532 0.58800 0.91263 0.93408 0.79216 0.12809 0.20949 0.24713 1.17441 0.81403 0.75788 0.52425 0.94219 0.91355 0.75247 -0.03507 0.05697 0.21619 1.17444 0.81399 0.77323 0.32198 0.77056 0.95149 0.81602 -0.04684 -0.09691 0.19864 1.17432 0.81406 0.74568 0.56229 0.92654 0.91462 0.79114 0.08410 0.09996 0.27522 1.17423 0.81439 0.72588 0.68158 0.93093 0.90696 0.87412 0.22605 0.19429 0.14222 1.17435 0.81432 0.74843 0.68804 0.84478 0.82686 0.96375 0.15764 0.13132 0.18564 0.50339 0.23424 0.51751 0.26593 0.51670 0.23792 0.51408 0.23820 0.51043 0.22983 0.51066 0.22664 0.51505 0.23846 0.51132 0.26447 0.50640 0.23503 0.50869 0.27005 0.51178 0.26693 0.51259 0.23827 0.51168 0.26637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.043137 -0.263426 -0.135645 0.225189 0.408423 -0.373937 -0.389724 -0.338852 -0.293877 -0.545195 -0.116868 0.323396 -0.387935 -0.670673 -0.535118 0.262368 0.216563 0.245379 0.247728 0.259734 0.262699 0.246483 0.224204 0.258574 0.221260 0.221291 0.249143 0.221954 0.00000 -2.34601928e+00 1.05424639e+00 -5.85466416e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9630 2.6796 -0.1488 6.5391 -106.1837 -83.4796 -99.8256 -2.4536 0.7260 -1.9330 -9.6874 13.0167 -3.3293 -2.4536 0.7260 -1.9330 -279.7430 -20.8061 -3.2015 -26.9815 48.2650 -1.8814 -30.8111 -0.3538 -0.1992 -1.3784 -4553.4282 -1071.9472 -184.9195 -53.7075 6.4205 20.6848 -26.5922 -10.0919 -7.0259 -920.1683 -802.8875 -239.4247 -8.6413 -4.4347 9.0255 0 -992.2513113 5.362E-9 4.678E-5 -7.2023482,9.6776051,-2.4752569,-1.8242046,0.539747,-1.4371114 C01 [X(C12H13N1O1S1)] -2.3460193 1.0542464 -0.0585466 @ -0.000134198 0.000000521 -0.000023944 0.000051755 -0.000110487 0.000054992 0.000053635 -0.000068485 -0.000014531 -0.000036819 -0.000072827 0.000064840 0.000002275 0.000071104 -0.000032801 -0.000037387 -0.000050529 0.000076850 0.000173492 0.000004719 0.000030027 0.000037789 0.000089033 -0.000008818 -0.000012456 -0.000011489 0.000007145 -0.000005039 -0.000062024 0.000000502 -0.000005586 0.000096022 -0.000033212 -0.000024858 0.000042032 -0.000015238 -0.000066954 -0.000022298 0.000009387 0.000062997 -0.000015060 -0.000060249 0.000009972 0.000142444 -0.000036701 0.000002473 -0.000029437 -0.000015128 0.000014261 0.000029385 -0.000072441 -0.000022444 -0.000003899 -0.000009503 -0.000022471 -0.000030730 0.000004456 0.000000968 -0.000011153 0.000001070 0.000016111 -0.000015684 -0.000002986 -0.000026199 0.000050867 -0.000005126 -0.000020102 -0.000006401 0.000022256 0.000026966 -0.000016541 0.000020059 -0.000014296 0.000027058 0.000006188 0.000011139 -0.000010046 0.000018876 -0.000050935 -0.000009745 0.000008963 0.000015911 -0.000006347 0.000005068 206.19949999999994 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078525 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31427.inp" -scrdir="/scratch/" chk=000078525-Freq.chk nprocshared=8 mem=31GB #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 000078525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000163 0.000047 0.013379 0.002913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.038197e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.1207177354 184 424 184 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 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 0 206.19949999999994 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.225775 0.000000 2.768702 5.676559 0.000000 4.090168 4.260425 1.417412 0.000000 4.620382 3.698166 2.469670 1.440656 0.000000 3.068334 6.572490 1.490629 2.507816 3.830422 0.000000 1.731459 6.509217 1.409825 2.480246 2.890074 2.489199 0.000000 5.250105 3.767898 2.486241 1.421751 2.455969 2.904318 3.784996 0.000000 4.056362 4.878107 2.824820 2.477115 1.445083 4.315192 2.482124 3.768357 0.000000 6.036692 2.380420 3.763842 2.475375 1.416613 4.982692 4.306525 2.822264 2.498743 0.000000 2.763850 6.113029 2.433288 2.824473 2.448601 3.801809 1.452100 4.245446 1.377135 3.748519 0.000000 6.863563 1.402307 4.277775 2.860678 2.455707 5.186378 5.161409 2.454074 3.785767 1.406537 4.904198 0.000000 6.522722 2.502394 3.770847 2.464036 2.831118 4.310839 4.943924 1.407121 4.275900 2.441746 5.097202 1.421978 0.000000 3.678016 7.069960 2.519474 3.313173 4.601695 1.541282 3.355552 3.455219 5.122765 5.653888 4.622017 5.735576 4.768130 0.000000 9.239845 1.464859 6.556639 5.161548 4.908775 7.206921 7.567248 4.303883 6.200684 3.720497 7.356957 2.454304 2.897308 7.589937 0.000000 2.505437 7.510382 2.087880 3.350699 4.525265 1.103878 2.527989 3.923212 4.733566 5.779961 3.946581 6.117918 5.318818 2.169395 8.199955 0.000000 4.031972 6.282403 2.116739 2.646431 4.039479 1.102992 3.316147 2.587233 4.775317 4.991849 4.486661 4.953782 3.913851 2.206699 6.755703 1.789741 0.000000 5.367853 4.644990 2.750278 2.191800 3.457632 2.563480 4.154447 1.091677 4.662951 3.913267 4.911152 3.429116 2.148156 2.932748 4.930758 3.605038 2.021442 0.000000 4.915497 4.982029 3.920350 3.468645 2.197098 5.410600 3.475086 4.648202 1.095599 2.732212 2.152198 4.133667 4.914681 6.188125 6.401565 5.804037 5.846727 5.615914 0.000000 6.654518 2.568130 4.648036 3.469048 2.181618 5.960400 4.954702 3.916924 2.738241 1.094705 4.108017 2.161424 3.430547 6.637736 4.029483 6.690440 6.026443 5.007761 2.514111 0.000000 2.842183 7.035718 3.400087 3.915305 3.453625 4.645977 2.161160 5.336507 2.161845 4.655372 1.091975 5.894167 6.171539 5.410949 8.334016 4.599163 5.403655 5.978690 2.509890 4.839233 0.000000 7.406745 2.791572 4.641893 3.443235 3.924678 4.922799 5.902999 2.158028 5.369257 3.439759 6.159669 2.194647 1.093732 5.237217 2.593671 5.952001 4.369328 2.446036 5.995660 4.342455 7.240870 0.000000 4.487896 6.386030 2.811521 3.132307 4.372813 2.208930 3.827636 2.975337 5.109266 5.217065 4.879523 5.128139 4.120463 1.104514 6.813102 3.105266 2.599876 2.462040 6.124720 6.216198 5.761837 4.501141 0.000000 3.173738 7.617230 2.784080 3.753414 4.840518 2.177073 3.167736 4.195261 5.085993 5.994703 4.397715 6.277473 5.484566 1.103260 8.265192 2.477844 3.108246 3.867626 6.102908 6.883716 5.024515 6.059733 1.793790 0.000000 4.336092 7.887390 3.465513 4.264523 5.617739 2.178756 4.286365 4.204182 6.175140 6.626959 5.627939 6.583784 5.482226 1.104957 8.268088 2.516748 2.533535 3.455616 7.252277 7.643354 6.377728 5.790296 1.792071 1.787100 0.000000 9.263033 2.135024 6.566394 5.220377 5.146104 7.093132 7.644988 4.232277 6.482443 4.094414 7.556638 2.783978 2.886572 7.254093 1.107545 8.145069 6.677741 4.720772 6.776152 4.529611 8.560544 2.383631 6.371791 7.926485 7.884962 0.000000 10.187580 2.047051 7.551265 6.141129 5.729078 8.269234 8.489513 5.370035 6.923977 4.427255 8.156175 3.328162 3.968761 8.657065 1.099554 9.250745 7.834536 6.027259 6.979390 4.495849 9.082520 3.687664 7.867890 9.298777 9.353752 1.803405 0.000000 9.271723 2.134181 6.546852 5.207059 5.136678 7.060150 7.640880 4.227354 6.476097 4.087660 7.553363 2.779088 2.886600 7.564290 1.107502 8.011562 6.460011 4.725351 6.771204 4.524968 8.560739 2.399109 6.865087 8.343919 8.150485 1.810935 1.803724 0.000000 C12H13NOS 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 0 206.19949999999994 AuxInfo=1/0/N:14,15,6,9,13,8,11,10,5,12,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28S1ONC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s4;s5;s5;s7s9;s2s10;s8s12;s6;s2;s6;s6;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2438401 0.2928359 0.2422193 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= 36399 LenC2= 6599 LenP2D= 21965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.16D-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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -992.057568606307 -992.107954980074 -0.050386373766 -992.198276573068 -0.090321592994 -991.800515085203 0.397761487865 -992.204631245888 -0.404116160685 -992.245077679363 -0.040446433476 -992.250636685820 -0.005559006457 -992.251193326569 -0.000556640749 -992.251229091039 -0.000035764470 -992.251234002620 -0.000004911581 -992.251310198286 -0.000076195667 -992.251310223961 -0.000000025675 -992.251310216395 0.000000007566 -992.251310453765 -0.000000237371 -992.251310495530 -0.000000041765 -992.251310497204 -0.000000001674 -992.251310497258 -0.000000000054 -992.251310497293 -0.000000000034 -992.251310497273 0.000000000019 -992.251310497 19 9.882161764079e+02 -4.404526912068e+03 1.385938707427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 4160749568 MDV= 4015777805 LenX= 4015777805 LenY= 4015743508 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 8.40D-15 1.15D-09 XBig12= 1.40D+03 2.78D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 4.42D+02 3.38D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 2.54D+00 1.82D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.88D-03 4.63D-03. 61 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 2.60D-07 4.14D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.85D-11 4.67D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 3.13D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.805 -11.621 155.175 -1.097 -6.249 76.196 712.203 -39.382 312.986 -4.207 -23.515 118.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.700S 2017-06-13T09:51:37.000+02:00 -88.02262 -18.80420 -14.06808 -9.97823 -9.97601 -9.96864 -9.96197 -9.93859 -9.93792 -9.92795 -9.92779 -9.92729 -9.92063 -9.91878 -9.89287 -7.62429 -5.64790 -5.64120 -5.63474 -0.98028 -0.90812 -0.79661 -0.75838 -0.71700 -0.70376 -0.68718 -0.65655 -0.63327 -0.59565 -0.58608 -0.55941 -0.53977 -0.50266 -0.49518 -0.46194 -0.44830 -0.43218 -0.42440 -0.41153 -0.41049 -0.40142 -0.39007 -0.38525 -0.37023 -0.36261 -0.35766 -0.34178 -0.32829 -0.32151 -0.31370 -0.30450 -0.29228 -0.28895 -0.28211 -0.24075 -0.21114 -0.17593 -0.16504 -0.09575 -0.04829 -0.03837 0.03078 0.03225 0.06654 0.06910 0.07793 0.09681 0.10312 0.10699 0.11077 0.11529 0.12919 0.13671 0.14146 0.14762 0.15205 0.15801 0.16998 0.17825 0.18065 0.19093 0.19437 0.20682 0.21143 0.21996 0.22523 0.24038 0.24756 0.25788 0.26535 0.27241 0.27822 0.28069 0.29248 0.29909 0.30377 0.31026 0.32681 0.33219 0.33641 0.34973 0.36200 0.36423 0.37284 0.37530 0.38321 0.39163 0.39747 0.40693 0.41616 0.41843 0.42291 0.43587 0.43999 0.46804 0.49081 0.49469 0.50660 0.52280 0.52836 0.55241 0.55645 0.60320 0.60855 0.61730 0.64110 0.64874 0.66554 0.68926 0.70822 0.71636 0.73541 0.75077 0.77640 0.80090 0.85127 0.85473 0.88206 0.90054 0.93766 0.94712 0.95046 0.98085 0.99616 1.00977 1.02445 1.03672 1.04518 1.05993 1.07406 1.08224 1.09368 1.11457 1.12400 1.16234 1.17103 1.19567 1.21186 1.26375 1.31249 1.34383 1.40221 1.44834 1.53108 1.78218 5.15847 5.20976 5.23121 7.45495 22.26822 22.44532 22.50077 22.51881 22.53401 22.55823 22.58136 22.62432 22.67807 22.71166 22.73378 22.77299 31.51434 41.54771 191.69767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.043157 -0.263418 -0.135671 0.225173 0.408440 -0.373924 -0.389680 -0.338858 -0.293869 -0.545193 -0.116866 0.323356 -0.387908 -0.670651 -0.535132 0.262363 0.216559 0.245382 0.247724 0.259732 0.262699 0.246478 0.224198 0.258567 0.221256 0.221295 0.249145 0.221959 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 C C C C C C C C C C C C -0.043157 -0.263418 -0.135671 0.225173 0.408440 0.104997 -0.389680 -0.093476 -0.046144 -0.285462 0.145833 0.323356 -0.141430 0.033370 0.157267 0.00000 -2.35199026e+00 1.04061953e+00 -6.35114601e-02 2.94804838e+02 -1.16210079e+01 1.55175345e+02 -1.09656135e+00 -6.24902017e+00 7.61957728e+01 -9.1227 -5.4605 -1.9938 0.0016 0.0024 0.0026 50.9367 69.5535 91.2041 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 50.9348 69.5497 91.1981 103.8680 157.3130 180.0142 185.3581 213.4202 234.5943 270.1740 302.3802 335.0612 349.7077 380.7698 418.2100 438.5876 503.0535 506.9763 527.7773 547.7495 576.0120 604.4748 660.3056 708.8940 727.8080 756.1002 781.3866 798.7583 824.1389 863.5962 894.4909 899.3143 923.7955 956.6322 984.6705 1006.7104 1053.7934 1087.2909 1099.9005 1111.4172 1144.0197 1156.3445 1164.1921 1173.2434 1195.3719 1250.3062 1264.7743 1277.0270 1295.4298 1342.3161 1363.0983 1386.6272 1387.7682 1411.1270 1434.4067 1457.4466 1466.8467 1467.5997 1474.0387 1476.1374 1486.1997 1494.0489 1558.8313 1607.6544 1634.7927 2959.8094 2989.2090 3014.4239 3047.8692 3070.0686 3087.7822 3100.6348 3128.3201 3140.1931 3157.3257 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