Gaussian 09 GINC-KIMIK2030 CBGUSER 000256960 EM64L-G09RevD.01 23-Feb-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 238.19829999999985 0 1 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12779.inp" -scrdir="/scratch/" chk=000256960.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 000256960 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 15 15 16 16 17 6 7 14 32 11 14 11 30 31 8 11 18 9 14 19 10 20 21 12 13 22 23 24 15 25 16 26 17 27 17 28 29 1.8211 1.8263 1.3639 1.0012 1.2167 1.2175 1.3977 1.0088 1.0146 1.5308 1.5207 1.1201 1.4988 1.5014 1.1277 1.527 1.1099 1.1147 1.4053 1.4031 1.0954 1.0982 1.0971 1.3966 1.0894 1.3975 1.0923 1.399 1.0892 1.398 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 14 11 11 30 1 1 1 8 8 11 1 1 1 9 9 14 6 6 6 10 10 20 7 7 12 8 8 8 22 22 23 3 3 5 9 9 15 9 9 16 2 2 4 12 12 17 13 13 17 15 15 16 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 32 30 31 31 8 11 18 11 18 18 9 14 19 14 19 19 10 20 21 20 21 21 12 13 13 22 23 24 23 24 24 5 6 6 15 25 25 16 26 26 4 7 7 17 27 27 17 28 28 16 29 29 104.8237 112.1672 119.3702 122.7319 116.4477 105.5648 107.9493 110.0332 111.4761 110.0527 111.5666 103.9244 106.4021 110.0704 118.2969 110.4096 107.4841 111.1254 110.5281 109.7861 109.5073 109.3296 106.4473 118.745 121.5008 119.7314 112.2411 111.4403 110.7919 107.8438 107.3985 106.8765 119.9631 125.0982 114.9147 119.9723 120.4092 119.6168 119.9589 120.1236 119.9131 119.3916 114.8965 125.7058 120.2096 119.7946 119.9955 120.2548 119.7219 120.0233 119.8725 120.0314 120.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 6 6 6 32 32 30 30 31 31 1 1 1 11 11 11 18 18 18 1 1 8 8 18 18 1 1 14 14 19 19 1 1 9 9 19 19 6 6 6 20 20 20 21 21 21 7 7 13 13 7 7 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 7 7 7 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 11 18 9 14 19 4 7 3 6 3 6 10 20 21 10 20 21 10 20 21 3 5 3 5 3 5 12 13 12 13 12 13 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -176.7521 63.9253 -58.0389 -174.9571 59.4452 -56.7214 -0.065 -179.2142 7.1023 -174.5903 172.8652 -8.8274 169.1553 47.3567 -69.7729 -73.8851 164.3163 47.1867 50.4552 -71.3434 171.527 84.1822 -94.0255 -31.3202 150.4721 -154.8046 26.9877 108.1352 -70.1213 -134.2266 47.5168 -9.8665 171.877 101.7813 -77.3058 -14.5377 166.3752 -140.3283 40.5845 -59.4923 61.5891 -179.5469 62.8993 -176.0193 -57.1554 179.1681 -59.7504 59.1135 -178.5486 0.9793 -0.2605 179.2674 178.4982 -2.2666 0.2585 179.4938 0.1401 179.9569 -179.3915 0.4252 -0.1364 179.9331 -179.3733 0.6963 -0.0169 179.9095 -179.8333 0.093 0.015 -179.9113 179.9452 0.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8392 LenP2D= 26891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00349 0.00407 0.00564 0.00740 0.00806 0.01634 0.01710 0.02054 0.02075 0.02092 0.02105 0.02112 0.02117 0.02119 0.02121 0.02169 0.02281 0.02408 0.03693 0.04378 0.04575 0.04858 0.05085 0.05481 0.05505 0.05667 0.06283 0.07391 0.08158 0.08849 0.11247 0.12092 0.14896 0.15944 0.15983 0.15997 0.16000 0.16000 0.16002 0.16008 0.16035 0.16043 0.16631 0.17554 0.18483 0.20284 0.21083 0.21851 0.21995 0.22004 0.22076 0.23797 0.24266 0.24723 0.25930 0.26599 0.28565 0.29454 0.29791 0.30287 0.30773 0.31568 0.32107 0.32606 0.33044 0.33949 0.34005 0.34198 0.34379 0.34881 0.34903 0.34907 0.34957 0.35570 0.38057 0.41609 0.42112 0.45046 0.45389 0.45863 0.45903 0.46078 0.46328 0.47621 0.48782 0.52349 0.83136 0.95935 1.19236 RFO step: Lambda=-2.65342205D-07. 1 2 0.00096796 0.00000070 0.00000046 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.64369 3.66469 2.61822 1.88257 2.39355 2.38762 2.61532 1.92808 1.94427 2.91377 2.91510 2.08714 2.86315 2.86698 2.08187 2.92129 2.09196 2.08771 2.67994 2.68240 2.09073 2.08605 2.08771 2.66976 2.07262 2.66593 2.06685 2.67051 2.07008 2.67364 2.07042 2.07052 1.80088 1.90478 2.06207 2.11597 2.10512 1.84986 1.93242 1.85583 1.95378 1.93595 1.93194 1.89046 1.85519 1.84304 2.06560 1.92914 1.86703 1.95081 1.90542 1.89170 1.91716 1.91032 1.88719 2.06799 2.13614 2.07859 1.94688 1.93370 1.92308 1.89512 1.88242 1.88059 2.14522 2.14400 1.99389 2.10547 2.08813 2.08958 2.09810 2.08828 2.09678 2.11236 2.01130 2.15910 2.09400 2.09126 2.09791 2.10182 2.08865 2.09271 2.08832 2.09710 2.09775 -3.10363 1.05722 -1.04236 -2.97615 1.07018 -0.90928 0.01672 -3.09447 0.01675 -3.11163 -3.11696 0.03785 2.97382 0.84924 -1.20260 -1.20081 2.95780 0.90596 0.96660 -1.15798 3.07337 1.56246 -1.59234 -0.49752 2.63087 -2.66717 0.46122 2.03750 -1.07072 -2.13453 1.04043 0.02617 -3.08205 1.60913 -1.50114 -0.51997 2.65294 -2.71117 0.46175 -1.02684 1.08663 -3.11706 1.09096 -3.07875 -0.99926 -3.12273 -1.00925 1.07024 -3.12306 0.01373 -0.01371 3.12308 3.11734 -0.03097 0.00931 -3.13900 0.00889 -3.13924 -3.12790 0.00715 -0.00012 -3.13944 -3.13497 0.00890 0.00046 3.13667 -3.13457 0.00164 -0.00482 -3.14103 3.13449 -0.00172 0.00007 -0.00005 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-0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00020 0.00002 0.00005 0.00010 0.00004 -0.00007 -0.00004 0.00014 -0.00002 0.00020 0.00005 -0.00015 -0.00020 0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00003 0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00010 -0.00011 0.00002 0.00009 -0.00024 0.00008 -0.00016 0.00024 0.00001 0.00003 -0.00007 -0.00008 -0.00026 0.00016 0.00021 -0.00003 -0.00001 -0.00007 -0.00004 -0.00005 0.00009 0.00009 -0.00006 0.00002 0.00003 0.00002 -0.00006 -0.00005 0.00007 -0.00001 0.00004 -0.00003 -0.00015 0.00020 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00012 -0.00010 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 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0.00009 0.00029 -0.00038 -0.00006 0.00020 -0.00004 0.00016 -0.00007 -0.00002 -0.00009 0.00006 0.00025 -0.00026 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00004 -0.00006 0.00004 0.00003 -0.00005 -0.00004 -0.00001 0.00004 0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00026 0.00051 0.00050 -0.00114 -0.00069 -0.00109 -0.00018 0.00056 0.00056 -0.00064 0.00087 -0.00033 0.00042 0.00036 0.00024 0.00042 0.00036 0.00024 0.00026 0.00021 0.00009 -0.00036 0.00084 -0.00023 0.00097 -0.00024 0.00095 0.00135 0.00077 0.00115 0.00057 0.00107 0.00049 -0.00047 0.00029 -0.00020 0.00057 -0.00001 0.00076 -0.00062 -0.00063 -0.00066 -0.00046 -0.00047 -0.00050 -0.00045 -0.00045 -0.00049 -0.00013 -0.00040 0.00043 0.00015 0.00022 0.00029 -0.00037 -0.00030 -0.00018 -0.00017 0.00010 0.00010 0.00005 0.00011 -0.00001 0.00004 -0.00014 0.00005 -0.00015 0.00004 0.00020 0.00002 0.00015 -0.00004 0.00033 -0.00004 -0.00012 0.00002 0.00018 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-0.00006 0.00091 -0.00053 -0.00047 -0.00053 -0.00050 -0.00044 -0.00050 -0.00035 -0.00030 -0.00036 -0.00005 -0.00016 0.00023 0.00012 0.00010 0.00004 -0.00019 -0.00025 -0.00010 -0.00008 0.00001 0.00003 0.00004 0.00002 0.00009 0.00007 -0.00006 0.00000 -0.00008 -0.00002 0.00009 0.00003 0.00011 0.00005 3.64402 3.66465 2.61810 1.88259 2.39373 2.38781 2.61514 1.92808 1.94438 2.91373 2.91514 2.08714 2.86307 2.86671 2.08187 2.92133 2.09194 2.08768 2.67992 2.68236 2.09072 2.08605 2.08771 2.66975 2.07263 2.66594 2.06690 2.67053 2.07008 2.67364 2.07042 2.07053 1.80119 1.90465 2.06198 2.11580 2.10538 1.84958 1.93264 1.85573 1.95377 1.93617 1.93187 1.89033 1.85521 1.84308 2.06538 1.92929 1.86720 1.95076 1.90551 1.89158 1.91709 1.91032 1.88734 2.06818 2.13590 2.07864 1.94685 1.93366 1.92307 1.89521 1.88245 1.88057 2.14523 2.14388 1.99403 2.10543 2.08813 2.08962 2.09810 2.08832 2.09675 2.11235 2.01138 2.15900 2.09401 2.09125 2.09790 2.10180 2.08866 2.09272 2.08833 2.09710 2.09774 -3.10356 1.05736 -1.04222 -2.97672 1.06995 -0.90972 0.01634 -3.09389 0.01760 -3.11317 -3.11556 0.03686 2.97336 0.84885 -1.20316 -1.20118 2.95749 0.90549 0.96630 -1.15821 3.07297 1.56044 -1.59198 -0.49932 2.63145 -2.66921 0.46157 2.03783 -1.07068 -2.13445 1.04022 0.02645 -3.08206 1.60894 -1.50036 -0.51984 2.65405 -2.71123 0.46266 -1.02737 1.08617 -3.11759 1.09046 -3.07919 -0.99976 -3.12308 -1.00955 1.06988 -3.12311 0.01358 -0.01349 3.12320 3.11743 -0.03093 0.00912 -3.13925 0.00879 -3.13932 -3.12789 0.00719 -0.00009 -3.13942 -3.13487 0.00898 0.00040 3.13667 -3.13465 0.00162 -0.00473 -3.14100 3.13460 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000028 0.003922 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.580001e-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 R30 R31 R32 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 15 15 16 16 17 6 7 14 32 11 14 11 30 31 8 11 18 9 14 19 10 20 21 12 13 22 23 24 15 25 16 26 17 27 17 28 29 1.9282 1.9393 1.3855 0.9962 1.2666 1.2635 1.384 1.0203 1.0289 1.5419 1.5426 1.1045 1.5151 1.5171 1.1017 1.5459 1.107 1.1048 1.4182 1.4195 1.1064 1.1039 1.1048 1.4128 1.0968 1.4108 1.0937 1.4132 1.0954 1.4148 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 14 11 11 30 1 1 1 8 8 11 1 1 1 9 9 14 6 6 6 10 10 20 7 7 12 8 8 8 22 22 23 3 3 5 9 9 15 9 9 16 2 2 4 12 12 17 13 13 17 15 15 16 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 32 30 31 31 8 11 18 11 18 18 9 14 19 14 19 19 10 20 21 20 21 21 12 13 13 22 23 24 23 24 24 5 6 6 15 25 25 16 26 26 4 7 7 17 27 27 17 28 28 16 29 29 103.1829 109.1359 118.1476 121.2364 120.6144 105.9895 110.7196 106.331 111.9432 110.9218 110.6918 108.3155 106.2948 105.5984 118.3501 110.5317 106.9729 111.7733 109.1727 108.3862 109.8451 109.453 108.1279 118.487 122.3916 119.0943 111.5482 110.793 110.1845 108.5825 107.8547 107.75 122.9118 122.8423 114.2413 120.6343 119.6409 119.7242 120.2125 119.6497 120.1367 121.0293 115.239 123.7071 119.9774 119.8204 120.2011 120.4255 119.671 119.9034 119.6519 120.1549 120.1924 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 6 6 6 32 32 30 30 31 31 1 1 1 11 11 11 18 18 18 1 1 8 8 18 18 1 1 14 14 19 19 1 1 9 9 19 19 6 6 6 20 20 20 21 21 21 7 7 13 13 7 7 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 7 7 7 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 11 18 9 14 19 4 7 3 6 3 6 10 20 21 10 20 21 10 20 21 3 5 3 5 3 5 12 13 12 13 12 13 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -177.8249 60.5744 -59.723 -170.5208 61.3165 -52.0976 0.958 -177.2998 0.9599 -178.283 -178.5887 2.1684 170.3871 48.6576 -68.904 -68.8011 169.4694 51.9077 55.3823 -66.3472 176.0912 89.5222 -91.2342 -28.5056 150.7379 -152.8175 26.426 116.7403 -61.3477 -122.2996 59.6124 1.4994 -176.5886 92.1962 -86.0092 -29.7924 152.0023 -155.3385 26.4561 -58.8337 62.2595 -178.5945 62.5076 -176.3992 -57.2532 -178.9192 -57.826 61.32 -178.9382 0.7869 -0.7858 178.9393 178.6102 -1.7747 0.5334 -179.8515 0.5093 -179.8652 -179.2156 0.4099 -0.0071 -179.8767 -179.6203 0.5101 0.0264 179.718 -179.5976 0.0939 -0.2762 -179.9676 179.593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492786 0.000000 3.373331 6.132440 0.000000 3.275008 2.229839 4.702332 0.000000 3.471200 4.834325 2.265511 2.971166 0.000000 1.821100 4.269123 2.433207 3.049504 2.461043 0.000000 1.826276 2.416294 4.096424 2.422848 3.269625 2.890241 0.000000 2.675037 5.459229 2.886122 4.436463 3.729208 1.530802 4.216090 0.000000 2.626599 2.805980 5.190193 3.714246 4.654331 4.166008 1.498789 5.287772 0.000000 4.076622 6.399027 3.450570 5.022498 4.118357 2.521924 5.397025 1.527017 6.621408 0.000000 2.708457 5.059299 1.216701 3.510278 1.397682 1.520680 3.250463 2.521973 4.545646 3.141807 0.000000 3.585155 4.055140 5.468612 4.744533 5.099704 5.042119 2.499408 6.155058 1.405292 7.502380 5.060198 0.000000 3.204333 2.741905 6.265460 4.328940 5.793180 4.869112 2.532367 5.788529 1.403145 7.150960 5.574419 2.428880 0.000000 2.671725 1.363855 4.846451 1.217477 3.473545 3.158057 1.501423 4.522618 2.575679 5.430931 3.753335 3.724120 3.115751 0.000000 4.701736 4.954721 6.715908 6.002012 6.490292 6.303031 3.787225 7.296552 2.426189 8.710061 6.391540 1.396615 2.798903 4.905688 0.000000 4.419579 3.956775 7.377599 5.680859 7.046981 6.166498 3.809323 6.991693 2.424937 8.410870 6.805061 2.797985 1.397509 4.463484 2.420666 0.000000 5.046874 4.917621 7.575794 6.398321 7.347195 6.786915 4.300830 7.666457 2.802593 9.117912 7.157766 2.423589 2.424072 5.207772 1.398956 1.397987 0.000000 2.443080 3.815375 3.298505 2.345710 2.587500 1.120121 3.065511 2.184927 4.449530 2.702762 2.195309 5.480577 5.039721 2.770761 6.762523 6.412240 7.163003 0.000000 2.453667 3.250383 3.605590 2.650585 2.597690 3.058256 1.127689 4.481300 2.167227 5.539443 2.857436 2.581313 3.455941 2.131509 3.975620 4.590351 4.799025 3.322699 0.000000 2.736623 5.321949 3.903520 4.697695 4.604601 2.183308 4.405370 1.109902 5.297080 2.166926 3.471232 6.298166 5.525909 4.628354 7.323883 6.674203 7.490929 2.607031 4.919045 0.000000 2.941099 6.156194 2.560850 5.218248 4.049785 2.177436 4.567190 1.114718 5.480513 2.168233 2.675982 6.144804 6.060293 5.179209 7.216870 7.145731 7.665909 3.105624 4.716021 1.781875 0.000000 4.375458 6.099382 4.171431 4.670974 4.284476 2.795312 5.498762 2.190404 6.789121 1.095383 3.589147 7.796088 7.233187 5.229391 9.028235 8.549156 9.365372 2.514022 5.717076 2.550010 3.099360 0.000000 4.504537 6.849193 2.972340 5.216748 3.717231 2.801099 5.638847 2.182627 6.936678 1.098219 2.852443 7.677389 7.647108 5.737125 8.942475 8.917172 9.502478 3.045668 5.559490 3.091752 2.519165 1.772903 0.000000 4.838983 7.297720 4.212732 6.059816 5.166647 3.480249 6.318597 2.173691 7.447613 1.097146 4.107511 8.321644 7.883793 6.406607 9.463759 9.083016 9.809843 3.727608 6.514596 2.492672 2.504814 1.767004 1.763351 0.000000 3.809362 4.591135 4.960815 4.801281 4.593719 4.979911 2.703640 6.153806 2.170589 7.412616 4.671466 1.089399 3.419480 3.978832 2.154329 3.887324 3.407658 5.480460 2.309350 6.483218 6.067810 7.765574 7.431252 8.268530 0.000000 3.155291 2.259193 6.428603 4.031384 5.875937 4.667000 2.755044 5.491827 2.168055 6.771453 5.620400 3.420681 1.092342 2.891162 3.891202 2.160738 3.412602 4.666107 3.835663 5.086188 5.924952 6.728951 7.380001 7.473000 4.325893 0.000000 5.562229 5.951520 7.183211 6.855070 7.049002 7.084257 4.654442 8.070630 3.412608 9.471223 6.991541 2.156086 3.888121 5.821797 1.089221 3.408080 2.160335 7.607446 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98.1354 -60.6175 18.3382 61.4853 -8.0857 -18.2052 -0.7545 6.9458 2.5080 8.8477 -4572.2338 -870.3945 -774.7472 161.6789 -126.0475 32.8978 -1.2143 -114.7776 38.0175 -1023.9641 -854.5508 -305.5267 29.1626 19.9414 -31.3813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499624 0.000000 3.582020 6.288891 0.000000 3.453709 2.306664 4.842458 0.000000 3.569852 4.878439 2.329075 2.940123 0.000000 1.928159 4.328343 2.470473 3.241795 2.459289 0.000000 1.939273 2.452323 4.314273 2.454710 3.331425 3.030529 0.000000 2.780855 5.516853 2.893966 4.662851 3.742599 1.541900 4.378194 0.000000 2.811230 2.905546 5.448784 3.740064 4.710859 4.367142 1.515113 5.546485 0.000000 4.212782 6.497969 3.367998 5.282516 4.121158 2.556465 5.576803 1.545880 6.883306 0.000000 2.863926 5.141144 1.266613 3.597867 1.383966 1.542606 3.387368 2.556316 4.711102 3.141393 0.000000 3.854004 4.127168 5.777855 4.642486 5.119965 5.264460 2.521194 6.470951 1.418163 7.784677 5.236850 0.000000 3.321560 2.943551 6.505341 4.509843 5.891516 5.091632 2.571899 6.060816 1.419464 7.461959 5.753450 2.446167 0.000000 2.777321 1.385500 5.027385 1.263474 3.509936 3.299535 1.517141 4.683167 2.603909 5.624859 3.864915 3.687055 3.252079 0.000000 4.990279 5.073263 7.041017 5.937890 6.522348 6.563562 3.830362 7.671060 2.459465 9.051959 6.588255 1.412776 2.828423 4.906124 0.000000 4.585401 4.165627 7.643783 5.832226 7.139839 6.420670 3.858902 7.322986 2.453662 8.771062 7.000848 2.819039 1.410751 4.585147 2.444812 0.000000 5.294012 5.091725 7.884395 6.445023 7.415343 7.063337 4.355808 8.048605 2.841537 9.496058 7.366210 2.447064 2.452252 5.274692 1.413172 1.414827 0.000000 2.476947 3.823771 3.319551 2.549478 2.565197 1.104468 3.139787 2.193980 4.577718 2.782298 2.191688 5.595822 5.230590 2.871707 6.920770 6.624693 7.364820 0.000000 2.474557 3.314145 3.727614 2.585166 2.601183 3.059374 1.101679 4.500169 2.163355 5.568265 2.882157 2.587008 3.472124 2.119255 3.998512 4.616010 4.830760 3.278307 0.000000 2.811677 5.340218 3.933571 4.910859 4.591857 2.173498 4.557033 1.107016 5.586182 2.185667 3.498912 6.662316 5.839897 4.766145 7.771042 7.073309 7.953839 2.565429 4.927714 0.000000 2.999929 6.182218 2.584784 5.395144 4.071974 2.161611 4.689945 1.104767 5.698568 2.178941 2.716753 6.459283 6.254732 5.298210 7.586558 7.407205 8.011570 3.088948 4.710429 1.790820 0.000000 4.512051 6.197692 4.076630 4.930089 4.242819 2.820566 5.671256 2.206835 7.048115 1.106364 3.556174 8.046920 7.577114 5.419316 9.345291 8.939635 9.746287 2.592497 5.734192 2.563913 3.109775 0.000000 4.634402 6.962736 2.824818 5.460488 3.733869 2.835185 5.801105 2.195425 7.150929 1.103889 2.833104 7.894756 7.906148 5.926073 9.201938 9.206786 9.796592 3.149958 5.579041 3.105923 2.514241 1.794714 0.000000 4.959516 7.380766 4.149693 6.324865 5.188012 3.512729 6.498286 2.188336 7.722884 1.104768 4.128487 8.640663 8.197712 6.597124 9.852437 9.461301 10.226049 3.795838 6.546852 2.508909 2.527960 1.787195 1.784005 0.000000 4.089067 4.611590 5.280351 4.589222 4.569882 5.170439 2.709836 6.445676 2.180052 7.648519 4.826769 1.096784 3.440686 3.878952 2.176108 3.915764 3.439080 5.542928 2.304666 6.814434 6.389668 7.945565 7.605771 8.550601 0.000000 3.158762 2.518421 6.620986 4.342298 5.998938 4.858321 2.791826 5.701396 2.178801 7.060687 5.782108 3.437740 1.093732 3.105625 3.922150 2.176195 3.442955 4.870599 3.851271 5.316173 6.026858 7.082461 7.633000 7.745059 4.345026 0.000000 5.875898 6.053238 7.522608 6.730478 7.056747 7.345322 4.696735 8.463166 3.448894 9.813606 7.184210 2.176035 3.923846 5.793907 1.095441 3.440068 2.180480 7.751556 4.665622 8.648406 8.300899 10.155235 9.871715 10.622109 2.501344 5.017575 0.000000 5.260638 4.665755 8.508360 6.568447 8.053755 7.121623 4.741713 7.900307 3.444029 9.353718 7.851493 3.914644 2.172752 5.310015 3.437963 1.095621 2.178923 7.281743 5.591400 7.513002 8.011721 9.488557 9.884310 9.974401 5.011346 2.502250 4.346611 0.000000 6.332091 6.080807 8.888398 7.515042 8.482501 8.129272 5.451407 9.066620 3.937210 10.534885 8.422723 3.440942 3.444512 6.344182 2.180178 2.182072 1.095674 8.448971 5.903206 8.940245 8.984494 10.805975 10.843121 11.233911 4.344797 4.347407 2.514620 2.512060 0.000000 4.443804 5.699509 2.558791 3.713532 1.020295 3.400109 4.058280 4.563823 5.310044 4.814200 2.070899 5.478863 6.589713 4.318405 6.843420 7.757335 7.872810 3.568383 3.150432 5.490095 4.753452 4.993924 4.233046 5.840527 4.752728 6.812699 7.236622 8.727034 8.906852 0.000000 3.554306 4.102864 3.250323 1.987420 1.028862 2.605050 3.000808 4.029287 4.441853 4.425962 2.109671 5.001418 5.546101 2.770290 6.410663 6.840540 7.214394 2.307855 2.448036 4.703233 4.565694 4.313654 4.224344 5.526768 4.568241 5.573135 7.023937 7.715499 8.296235 1.780095 0.000000 4.247882 0.996215 6.809551 2.367651 5.220814 4.759965 3.303642 5.907359 3.881907 6.702579 5.596840 5.048804 3.898236 1.953708 5.990014 5.057230 5.996205 4.050964 4.044409 5.710060 6.693511 6.242378 7.184808 7.587366 5.462299 3.387208 6.941508 5.468726 6.950965 6.037361 4.331531 0.000000 0.7446790 0.2334603 0.2241882 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8309 LenP2D= 26498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.06D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.33132758126 -1142.79445870072 0.536868880530 -1143.33717814422 -0.542719443493 -1140.96834299041 2.368835153811 -1143.60677379619 -2.638430805783 -1143.69544535275 -0.088671556557 -1143.74273361104 -0.047288258293 -1143.74493726263 -0.002203651588 -1143.74530747413 -0.000370211506 -1143.74536682997 -0.000059355833 -1143.74536987153 -0.000003041560 -1143.74540753691 -0.000037665382 -1143.74540773480 -0.000000197890 -1143.74540770132 0.000000033484 -1143.74540797895 -0.000000277640 -1143.74540799994 -0.000000020987 -1143.74540800075 -0.000000000808 -1143.74540800083 -0.000000000079 -1143.74540800086 -0.000000000027 -1143.74540800 19 1.140074428020e+03 -5.403622598983e+03 1.761872761314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.89369551e-01 -1.44010317e+00 4.39848310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 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 1 1 0.010015937 0.012152405 -0.036316923 0.021430422 -0.018643665 -0.008987953 -0.019845765 0.067482381 -0.016138538 -0.058843986 -0.014822535 0.031045276 -0.001601678 -0.009238193 -0.004591442 -0.019863956 -0.013961711 0.002360306 0.005227627 0.005904108 0.028876262 -0.002305407 0.007019489 -0.009955754 0.001588251 -0.002413276 0.009916745 -0.006911416 0.002103301 -0.000584022 0.009796688 -0.053913661 0.031248158 -0.003297002 0.001455343 0.002813876 -0.000985049 -0.006338787 -0.008673072 0.037865280 0.008278570 -0.011357027 0.005442741 0.008772186 0.004435326 0.003179538 -0.005200876 -0.006679095 0.010100454 0.003367114 -0.001749057 0.001871920 0.010021673 -0.001727122 0.002141922 -0.007630686 -0.011845599 0.000830463 -0.000870337 0.002697674 0.001076515 -0.005117697 0.003243371 0.000504051 -0.007171445 0.001033827 -0.001320666 0.002450206 0.003740901 -0.002428302 0.001136306 -0.004529983 -0.003398555 0.001707577 0.003162112 0.000472746 0.001343976 -0.000219323 0.001944320 0.003420161 0.001963942 0.002256327 -0.002161570 -0.003080221 0.004544916 0.001366455 -0.001000554 -0.002496682 0.011076139 0.005093171 0.005456366 -0.008771812 -0.004538936 -0.002448021 0.007198862 0.000343673 0.067482381 0.014854014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.76817443503 -1143.76835806749 -0.000183632458 -1143.76835463733 0.000003430161 -1143.76835929865 -0.000004661323 -1143.76823937422 0.000119924433 -1143.76823922533 0.000000148890 -1143.76823958542 -0.000000360089 -1143.76823973123 -0.000000145814 -1143.76823979339 -0.000000062158 -1143.76823979378 -0.000000000397 -1143.76823979394 -0.000000000161 -1143.76823979400 -0.000000000057 -1143.76823979399 0.000000000014 -1143.76823979 13 1.139025610405e+03 -5.337743263697e+03 1.729501767541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74112 1.22722 0.97947 1.00669 1.08459 0.89656 1.78831 1.81096 1.79347 0.21291 0.20921 0.21257 0.56364 0.85703 0.62471 0.35487 0.90305 0.51902 1.13236 0.85936 0.95717 0.88140 1.20828 1.00011 1.23915 0.42601 0.20858 0.47143 1.13252 0.85919 0.97381 0.85196 1.03110 1.04036 1.30573 0.36047 0.23674 0.46012 1.13250 0.85921 0.96817 0.87044 1.05308 1.28998 1.04170 0.28967 0.45137 0.33277 1.15916 0.83124 0.82614 0.74571 1.14016 1.03150 0.96335 0.49887 0.26454 0.17713 1.17444 0.81398 0.71841 0.76016 0.77002 0.92328 0.88782 0.10344 0.25320 0.12879 1.17434 0.81392 0.70633 0.88269 0.88419 0.87200 0.86140 0.13600 0.19773 0.23028 1.17428 0.81426 0.72270 0.63578 0.84894 0.94660 0.86364 0.04688 0.17271 0.13333 1.17438 0.81399 0.75268 0.38805 0.85904 0.86353 0.86620 -0.18564 -0.03808 -0.02898 1.17425 0.81437 0.72452 0.69129 0.85896 0.91875 0.92660 0.13582 0.21392 0.23244 1.17460 0.81413 0.78965 0.22979 0.74064 0.85664 0.86386 0.15073 0.05397 0.05857 1.17441 0.81403 0.75408 0.55584 0.91090 0.84040 0.85572 0.12586 0.17467 0.23004 1.17439 0.81401 0.75520 0.55283 0.90645 0.85541 0.84757 0.03458 0.19927 0.17007 1.17471 0.81389 0.81123 0.21672 0.78523 0.88251 0.74324 0.08973 0.05533 0.12875 1.17442 0.81415 0.75597 0.52032 0.90020 0.85204 0.85245 0.03069 0.18904 0.12927 1.17441 0.81413 0.75562 0.52680 0.90557 0.84080 0.85875 0.05103 0.12980 0.18056 1.17443 0.81416 0.75684 0.53425 0.92206 0.83554 0.84148 0.15280 0.11227 0.09215 0.51063 0.19620 0.50694 0.15854 0.51189 0.27846 0.50762 0.24066 0.51068 0.28671 0.50946 0.24312 0.51036 0.26924 0.51598 0.25087 0.51326 0.22745 0.51560 0.25376 0.51570 0.25607 0.51555 0.25269 0.48932 0.18531 0.47234 0.15541 0.47016 0.14282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O 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 H H 0.214582 -0.383853 -0.252001 -0.288885 -0.637808 -0.533536 -0.758866 -0.359117 0.534836 -0.690922 0.267420 -0.435934 -0.309775 0.298660 -0.218542 -0.237490 -0.235978 0.293177 0.334521 0.209650 0.251718 0.202618 0.247413 0.220400 0.233154 0.259296 0.230633 0.228224 0.231766 0.325370 0.372251 0.387021 0.00000 9.45560291e-01 -1.40983448e+00 4.68256170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4034 -3.5834 1.1902 4.4759 -105.3620 -107.9763 -101.5177 10.6878 -0.2043 5.1327 -0.4100 -3.0243 3.4343 10.6878 -0.2043 5.1327 121.7916 -61.8205 20.4312 58.4056 -10.4325 -19.8229 5.0481 13.4122 8.0346 7.0626 -4918.8826 -854.8130 -830.7575 202.3286 -141.0198 50.7411 -10.5771 -149.5818 46.3536 -1104.9645 -926.1073 -311.1981 42.3343 3.2499 -35.7860 0 -1143.7682398 5.037E-9 4.94E-5 -0.3048223,-2.2484699,2.5532922,7.9461406,-0.1518948,3.816012 C01 [X(C12H15N1O3S1)] 0.9455603 -1.4098345 0.4682562 @ 0.000068573 -0.000022049 0.000010877 -0.000061045 0.000060148 0.000019621 0.000045576 0.000111053 -0.000016659 -0.000132224 -0.000014220 0.000044781 0.000018755 0.000091716 -0.000013609 -0.000028349 0.000044470 0.000001846 -0.000077262 -0.000084337 -0.000028090 0.000060290 0.000013770 -0.000024191 0.000007105 0.000037507 -0.000003963 -0.000010659 -0.000020724 0.000009196 -0.000145103 -0.000190644 0.000066492 0.000012930 -0.000006051 0.000000479 -0.000036708 -0.000004831 0.000024872 0.000278347 0.000033041 -0.000087756 -0.000012667 -0.000005007 -0.000002628 0.000009039 -0.000008096 -0.000006849 0.000001596 -0.000005374 0.000001040 0.000008119 0.000005613 0.000020322 0.000006536 0.000003581 0.000008861 -0.000012108 -0.000008904 0.000005721 -0.000002882 -0.000003364 0.000005911 0.000003226 0.000000472 -0.000009052 0.000006019 0.000007362 -0.000012572 0.000000213 0.000006302 -0.000001577 -0.000001436 0.000001208 -0.000002151 0.000001925 -0.000016987 -0.000003889 0.000001592 -0.000002098 -0.000001099 -0.000001241 -0.000008205 0.000005260 -0.000000319 -0.000004744 -0.000000269 0.000005918 0.000020679 -0.000015353 -0.000004657 -0.000037477 -0.000001570 -0.000009101 0.000006191 0.000006000 238.19829999999985 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000256960 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13647.inp" -scrdir="/scratch/" chk=000256960-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 000256960 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000371 0.000072 0.050684 0.019595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.586149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.4476647333 208 480 208 67 67 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499623 0.000000 3.582020 6.288891 0.000000 3.453709 2.306664 4.842458 0.000000 3.569852 4.878439 2.329075 2.940122 0.000000 1.928158 4.328343 2.470473 3.241795 2.459289 0.000000 1.939272 2.452323 4.314273 2.454711 3.331426 3.030529 0.000000 2.780855 5.516853 2.893966 4.662851 3.742599 1.541900 4.378194 0.000000 2.811230 2.905547 5.448784 3.740064 4.710859 4.367142 1.515113 5.546485 0.000000 4.212783 6.497968 3.367998 5.282515 4.121158 2.556465 5.576803 1.545880 6.883307 0.000000 2.863926 5.141143 1.266612 3.597867 1.383967 1.542606 3.387368 2.556316 4.711102 3.141392 0.000000 3.854003 4.127167 5.777855 4.642486 5.119965 5.264460 2.521194 6.470951 1.418163 7.784677 5.236850 0.000000 3.321560 2.943551 6.505342 4.509844 5.891516 5.091632 2.571900 6.060816 1.419465 7.461959 5.753450 2.446167 0.000000 2.777320 1.385500 5.027385 1.263474 3.509935 3.299535 1.517141 4.683166 2.603910 5.624859 3.864914 3.687054 3.252079 0.000000 4.990279 5.073263 7.041017 5.937891 6.522349 6.563562 3.830362 7.671060 2.459464 9.051960 6.588256 1.412776 2.828423 4.906124 0.000000 4.585401 4.165628 7.643784 5.832227 7.139840 6.420670 3.858903 7.322987 2.453662 8.771063 7.000848 2.819039 1.410751 4.585147 2.444812 0.000000 5.294012 5.091726 7.884396 6.445023 7.415344 7.063337 4.355808 8.048605 2.841537 9.496058 7.366211 2.447064 2.452252 5.274692 1.413172 1.414827 0.000000 2.476947 3.823770 3.319551 2.549477 2.565197 1.104469 3.139787 2.193980 4.577718 2.782298 2.191689 5.595822 5.230591 2.871707 6.920771 6.624694 7.364821 0.000000 2.474556 3.314145 3.727614 2.585166 2.601183 3.059374 1.101679 4.500169 2.163355 5.568265 2.882157 2.587008 3.472125 2.119255 3.998512 4.616011 4.830761 3.278307 0.000000 2.811678 5.340217 3.933571 4.910859 4.591857 2.173499 4.557033 1.107016 5.586183 2.185667 3.498912 6.662316 5.839897 4.766145 7.771042 7.073309 7.953839 2.565429 4.927714 0.000000 2.999930 6.182217 2.584784 5.395144 4.071974 2.161612 4.689945 1.104767 5.698568 2.178942 2.716753 6.459283 6.254732 5.298210 7.586558 7.407205 8.011570 3.088948 4.710429 1.790820 0.000000 4.512051 6.197692 4.076630 4.930088 4.242819 2.820566 5.671256 2.206835 7.048116 1.106364 3.556173 8.046920 7.577114 5.419316 9.345291 8.939635 9.746287 2.592497 5.734192 2.563913 3.109775 0.000000 4.634402 6.962735 2.824818 5.460488 3.733869 2.835185 5.801105 2.195425 7.150929 1.103889 2.833104 7.894756 7.906149 5.926073 9.201938 9.206786 9.796593 3.149958 5.579040 3.105923 2.514241 1.794713 0.000000 4.959516 7.380765 4.149693 6.324865 5.188012 3.512729 6.498286 2.188336 7.722884 1.104768 4.128487 8.640663 8.197712 6.597123 9.852437 9.461301 10.226049 3.795838 6.546852 2.508908 2.527960 1.787195 1.784005 0.000000 4.089067 4.611590 5.280351 4.589223 4.569883 5.170439 2.709836 6.445676 2.180052 7.648519 4.826769 1.096784 3.440686 3.878951 2.176108 3.915763 3.439080 5.542928 2.304666 6.814435 6.389669 7.945566 7.605771 8.550601 0.000000 3.158762 2.518421 6.620986 4.342299 5.998938 4.858321 2.791826 5.701396 2.178802 7.060687 5.782108 3.437739 1.093732 3.105625 3.922149 2.176195 3.442954 4.870600 3.851271 5.316173 6.026858 7.082461 7.633000 7.745059 4.345026 0.000000 5.875899 6.053239 7.522608 6.730478 7.056747 7.345322 4.696736 8.463166 3.448894 9.813607 7.184210 2.176036 3.923846 5.793907 1.095441 3.440068 2.180481 7.751556 4.665622 8.648406 8.300899 10.155235 9.871715 10.622109 2.501344 5.017575 0.000000 5.260637 4.665755 8.508360 6.568447 8.053755 7.121622 4.741713 7.900307 3.444029 9.353718 7.851493 3.914643 2.172752 5.310015 3.437962 1.095620 2.178922 7.281743 5.591400 7.513002 8.011721 9.488556 9.884310 9.974400 5.011345 2.502249 4.346611 0.000000 6.332091 6.080807 8.888399 7.515043 8.482502 8.129272 5.451407 9.066620 3.937210 10.534885 8.422723 3.440943 3.444511 6.344182 2.180178 2.182071 1.095674 8.448972 5.903207 8.940245 8.984494 10.805975 10.843121 11.233911 4.344797 4.347407 2.514621 2.512060 0.000000 4.443803 5.699508 2.558790 3.713532 1.020295 3.400109 4.058279 4.563822 5.310044 4.814200 2.070899 5.478863 6.589713 4.318404 6.843420 7.757335 7.872810 3.568383 3.150432 5.490095 4.753451 4.993924 4.233046 5.840527 4.752728 6.812699 7.236621 8.727034 8.906852 0.000000 3.554306 4.102864 3.250322 1.987420 1.028861 2.605050 3.000808 4.029286 4.441853 4.425961 2.109671 5.001418 5.546101 2.770290 6.410663 6.840540 7.214395 2.307854 2.448036 4.703233 4.565693 4.313654 4.224344 5.526767 4.568241 5.573135 7.023937 7.715499 8.296235 1.780095 0.000000 4.247881 0.996215 6.809551 2.367652 5.220814 4.759965 3.303642 5.907359 3.881907 6.702579 5.596841 5.048803 3.898236 1.953709 5.990014 5.057231 5.996205 4.050964 4.044409 5.710060 6.693512 6.242378 7.184808 7.587366 5.462299 3.387208 6.941508 5.468726 6.950965 6.037361 4.331531 0.000000 C12H15NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,8,17,15,16,12,13,9,6,7,11,14,5,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.1,16.1/rA:32SOO1O1NCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8;s3s5s6;s9;s9;s2s4s7;s12;s13;s15s16;s6;s7;s8;s8;s10;s10;s10;s12;s13;s15;s16;s17;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7446791 0.2334603 0.2241882 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= 9316 NPrTT= 46761 LenC2= 8309 LenP2D= 26498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.06D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.35677650415 -1142.73918377998 0.617592724171 -1143.36151005517 -0.622326275193 -1143.66466212036 -0.303152065190 -1143.70978095980 -0.045118839440 -1143.76316491877 -0.053383958968 -1143.76738227344 -0.004217354674 -1143.76805636455 -0.000674091111 -1143.76815844270 -0.000102078148 -1143.76816526029 -0.000006817587 -1143.76818808504 -0.000022824753 -1143.76818627216 0.000001812879 -1143.76818866867 -0.000002396505 -1143.76818863818 0.000000030489 -1143.76818871734 -0.000000079162 -1143.76818872318 -0.000000005845 -1143.76818872343 -0.000000000249 -1143.76818872349 -0.000000000057 -1143.76818872350 -0.000000000015 -1143.76818872 19 1.139025865951e+03 -5.337743567063e+03 1.729501847655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 3.47D+02 6.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 8.96D+01 2.31D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 3.01D-01 5.85D-02. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 1.13D-04 7.64D-04. 70 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 2.18D-08 1.52D-05. 9 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 2.51D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 7.13D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.470 5.791 135.116 6.209 -9.350 141.016 359.173 6.739 259.990 28.525 -15.949 286.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023S 2018-02-23T13:39:40.000+01:00 -88.09600 -18.83554 -18.79268 -18.72952 -14.01429 -10.06579 -10.00270 -9.96790 -9.94380 -9.93318 -9.91743 -9.91530 -9.91495 -9.91378 -9.91267 -9.90063 -9.88265 -7.69591 -5.71975 -5.71511 -5.70434 -1.04465 -0.96028 -0.94119 -0.82241 -0.79482 -0.75614 -0.72897 -0.68366 -0.67514 -0.65173 -0.60666 -0.57970 -0.55945 -0.55411 -0.53959 -0.51023 -0.48472 -0.47733 -0.45147 -0.44235 -0.43810 -0.43424 -0.42072 -0.40364 -0.39158 -0.38137 -0.37819 -0.37429 -0.36930 -0.36322 -0.34526 -0.33604 -0.33440 -0.31867 -0.31273 -0.30652 -0.30048 -0.29912 -0.29222 -0.28411 -0.26699 -0.23446 -0.22964 -0.22685 -0.21217 -0.19418 -0.09280 -0.05509 -0.04751 -0.03919 0.00998 0.02202 0.03226 0.07710 0.08307 0.08706 0.10019 0.10786 0.11193 0.12287 0.12517 0.13109 0.13834 0.15090 0.15353 0.15599 0.15953 0.16759 0.17170 0.17255 0.18764 0.19145 0.20543 0.21049 0.21432 0.23356 0.23910 0.24578 0.25560 0.26978 0.27318 0.28028 0.28969 0.29645 0.30290 0.32004 0.32217 0.32909 0.33061 0.33946 0.34281 0.34764 0.35546 0.36002 0.36846 0.37861 0.38638 0.38933 0.39747 0.41231 0.41609 0.41774 0.42640 0.44271 0.45183 0.45645 0.45907 0.46416 0.47527 0.48606 0.49697 0.50637 0.52471 0.54632 0.56160 0.57998 0.58312 0.59678 0.60598 0.61535 0.63595 0.64203 0.66050 0.67115 0.67906 0.70246 0.71963 0.74164 0.76643 0.77626 0.79003 0.82260 0.82437 0.84105 0.86333 0.88002 0.90107 0.90569 0.91922 0.92552 0.94847 0.96131 0.99210 1.00428 1.03811 1.04060 1.07352 1.08279 1.09706 1.10919 1.11825 1.13278 1.14051 1.14942 1.18539 1.20543 1.21503 1.25027 1.30907 1.34970 1.36539 1.38542 1.49245 1.58203 1.68290 1.70878 5.14847 5.17824 5.31993 7.45843 22.28862 22.40481 22.43622 22.52941 22.54340 22.54697 22.61825 22.62460 22.65681 22.66990 22.67763 22.76797 31.46549 41.43179 41.51845 41.56631 191.69940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O 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 H H 0.214571 -0.383895 -0.252000 -0.288895 -0.637897 -0.533449 -0.758845 -0.359070 0.534871 -0.690871 0.267452 -0.436001 -0.309734 0.298726 -0.218509 -0.237479 -0.236005 0.293134 0.334491 0.209633 0.251695 0.202600 0.247389 0.220381 0.233175 0.259285 0.230626 0.228196 0.231782 0.325368 0.372250 0.387024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C C C C C C 0.214571 0.003130 -0.252000 -0.288895 0.059722 -0.240315 -0.424354 0.102258 0.534871 -0.020502 0.267452 -0.202827 -0.050449 0.298726 0.012117 -0.009283 -0.004223 0.00000 -9.84170813e-01 1.43404854e+00 2.76510855e-01 2.24469526e+02 5.79074858e+00 1.35115521e+02 6.20902429e+00 -9.34994716e+00 1.41016316e+02 -13.6988 -7.8953 -4.0754 -0.0019 -0.0012 0.0011 26.9598 40.3513 46.3829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7046 40.3141 46.3409 75.2165 78.9557 90.1514 92.5219 143.7122 154.2383 159.5439 186.2690 205.8809 221.4635 255.1157 280.8908 304.5891 348.4087 363.6351 402.8635 451.7154 492.9262 542.7676 557.9192 580.9240 589.2750 614.6523 626.5021 654.5993 671.9092 700.9582 727.6974 729.9640 750.9293 773.2691 776.4280 816.7652 843.0324 849.9419 885.3261 926.1797 929.9626 975.5466 990.9927 997.3101 1028.9651 1038.5861 1072.8807 1078.4716 1097.4498 1102.1218 1125.4486 1165.3825 1174.7568 1194.1810 1195.9094 1209.3006 1242.5086 1284.4706 1286.7672 1333.1203 1340.5335 1343.3455 1361.3320 1386.5034 1387.3668 1442.7390 1456.5932 1474.9524 1483.8452 1487.2919 1588.9779 1592.9803 1612.5569 1619.0273 1640.3259 2981.1087 3000.2320 3031.7944 3060.6379 3062.3332 3080.8384 3092.6646 3122.5350 3131.4075 3145.3457 3161.1047 3173.7425 3387.5281 3505.7251 3613.9104 4.8684 4.8086 4.7599 5.5348 5.4003 5.1465 3.1047 6.7079 5.5397 6.7268 3.1136 2.1970 2.6662 4.2747 2.4245 5.2608 5.8056 8.0687 2.7982 2.9313 3.8471 2.7754 2.3617 3.5347 2.5285 5.7206 2.7618 1.7790 3.0279 1.7693 3.0459 1.3984 1.6647 3.0955 2.9185 4.2725 1.7505 1.2510 4.4444 1.5198 1.8094 1.3993 6.1443 1.3219 2.2019 1.9468 1.8502 1.7878 1.8547 1.9530 2.1439 1.1638 1.0552 1.1301 1.1776 1.9271 1.4116 1.4340 1.8508 1.4002 2.2424 1.3787 2.1972 5.9141 1.2292 2.1654 1.0810 1.0475 2.2940 1.0489 3.2479 5.7079 5.4313 1.9862 3.4460 1.0360 1.0615 1.0863 1.0988 1.0860 1.0992 1.1013 1.0868 1.0877 1.0930 1.0974 1.0986 1.0562 1.0639 1.0959 0.0020 0.0046 0.0060 0.0184 0.0198 0.0246 0.0157 0.0816 0.0776 0.1009 0.0637 0.0549 0.0770 0.1639 0.1127 0.2876 0.4152 0.6286 0.2676 0.3524 0.5507 0.4817 0.4331 0.7028 0.5173 1.2733 0.6387 0.4491 0.8054 0.5122 0.9503 0.4390 0.5531 1.0906 1.0366 1.6793 0.7330 0.5325 2.0524 0.7681 0.9220 0.7846 3.5552 0.7747 1.3736 1.2372 1.2548 1.2252 1.3161 1.3977 1.5999 0.9312 0.8580 0.9496 0.9923 1.6604 1.2840 1.3940 1.8056 1.4662 2.3742 1.4659 2.3991 6.6986 1.3940 2.6557 1.3513 1.3427 2.9759 1.3670 4.8316 8.5339 8.3212 3.0674 5.4629 5.4244 5.6296 5.8829 6.0645 6.0006 6.1473 6.2061 6.2434 6.2843 6.3713 6.4612 6.5198 7.1408 7.7035 8.4332 0.9003 0.8720 0.0798 2.2842 1.4576 3.1034 1.3717 3.0415 0.7618 0.7229 2.7023 0.4484 3.2439 0.3650 6.5328 5.3614 1.8025 1.5211 0.0271 5.5624 4.8013 33.8185 32.5943 9.7576 50.0764 10.4079 101.2291 167.4619 57.4226 58.3336 18.8448 139.5843 16.7474 21.3148 25.5768 5.5175 6.7537 0.0615 7.1048 3.6264 8.7245 0.0460 0.7871 0.1734 8.2977 2.1034 17.5091 46.9860 184.1248 17.5469 4.9573 2.7519 0.7326 1.6132 4.1143 6.0114 8.9818 31.4021 8.1478 10.8359 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