Gaussian 09 GINC-KIMIK2022 CBGUSER 000222568 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.6760999999998 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,1,4,3,5,6,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:30ClSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1905.inp" -scrdir="/scratch/" chk=000222568.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 000222568 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 7 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 2 5 6 9 12 14 8 9 12 14 15 11 12 13 17 16 19 14 18 16 22 23 20 24 21 25 26 27 28 21 29 30 2.0991 1.4363 1.4272 1.7289 1.2091 1.213 1.3939 1.4069 1.5198 1.4948 1.4122 1.4088 1.4867 1.4082 1.3972 1.4147 1.4831 1.4947 1.3969 1.3846 1.0976 1.0919 1.4027 1.0953 1.4028 1.0945 1.1064 1.1111 1.0981 1.3948 1.0912 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 1 1 1 5 5 6 8 8 9 7 7 14 2 2 7 12 12 13 9 9 16 3 3 7 10 10 14 4 4 8 8 8 16 11 11 15 10 10 20 13 13 21 11 11 11 26 26 27 17 17 21 18 18 20 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 6 9 6 9 9 9 12 12 14 15 15 7 11 11 13 17 17 16 19 19 7 10 10 14 18 18 8 13 13 16 22 22 15 23 23 20 24 24 21 25 25 26 27 28 27 28 28 21 29 29 20 30 30 102.9295 109.9586 100.6298 118.7571 110.7968 111.829 121.1734 118.4223 120.2768 122.3376 119.3375 118.3194 119.6596 121.1897 119.1198 120.3901 119.376 120.222 119.3035 122.5554 118.1399 119.2893 124.0462 116.6094 120.7516 119.7836 119.4649 121.3389 122.1777 116.4585 119.9704 118.8281 121.1993 120.8957 119.2806 119.8236 119.7099 119.619 120.671 119.9148 119.5206 120.5644 112.5559 112.589 113.7793 103.9316 106.6479 106.6206 120.1595 119.6081 120.2319 120.2052 119.6301 120.1645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 1 1 5 5 6 6 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 14 14 2 2 7 7 13 13 17 17 12 12 17 17 12 12 13 13 9 9 19 19 9 9 9 16 16 16 10 10 18 18 10 10 14 14 8 8 22 22 10 10 24 24 13 13 25 25 17 17 29 29 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 9 9 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 14 14 14 14 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 7 11 7 11 7 11 14 15 14 15 2 11 2 11 3 10 3 10 4 13 4 13 16 22 16 22 16 19 16 19 3 7 3 7 14 18 14 18 20 24 20 24 15 23 15 23 26 27 28 26 27 28 4 8 4 8 21 25 21 25 11 23 11 23 21 29 21 29 20 30 20 30 18 30 18 30 -84.6657 97.3731 166.9851 -10.9761 32.0334 -145.9278 175.1977 -3.9421 -8.896 171.9642 -172.5031 5.5004 11.6659 -170.3305 -153.6497 23.7606 22.2945 -160.2951 172.1136 -9.6635 -8.7382 169.4847 0.3515 -179.1104 -178.8229 1.7152 174.5059 -5.8942 -3.4661 176.1338 157.0401 -20.2339 -21.7084 161.0175 1.6623 -178.344 -179.5998 0.3939 179.0154 -0.8601 0.2647 -179.6108 -0.0255 -179.8814 -179.6431 0.5009 -56.217 60.859 -177.6844 123.3874 -119.5366 1.92 -168.292 13.5014 11.7143 -166.4924 -0.725 179.1132 179.2687 -0.893 1.6074 -178.5375 -178.9437 0.9115 -0.5928 179.662 179.2813 -0.4639 0.4 -179.7374 -179.4366 0.4261 0.2622 -179.5997 -179.9942 0.1439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 10162 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00665 0.01137 0.01324 0.01519 0.01577 0.01680 0.01735 0.01787 0.01810 0.01919 0.02064 0.02078 0.02085 0.02087 0.02100 0.02114 0.02117 0.02139 0.02164 0.03836 0.04368 0.06266 0.07137 0.07410 0.09113 0.11727 0.14913 0.15913 0.15985 0.16000 0.16001 0.16003 0.16006 0.16012 0.16187 0.16521 0.21525 0.21991 0.22484 0.22796 0.23310 0.24051 0.24400 0.24619 0.24721 0.24848 0.24989 0.25034 0.25326 0.26225 0.28825 0.29918 0.31806 0.32172 0.32562 0.33078 0.33418 0.33881 0.33962 0.34001 0.34212 0.34300 0.34499 0.34674 0.34694 0.35017 0.38885 0.40690 0.41615 0.43071 0.43328 0.44506 0.45013 0.45683 0.45812 0.46489 0.47455 0.48829 0.61625 0.80969 0.93154 0.99623 1.03761 RFO step: Lambda=-5.00150857D-07. 1 2 3 0.00122534 0.00000110 0.00000000 0.00000094 0.00000020 0.00000020 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 A54 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 D73 D74 D75 D76 4.58292 3.05921 3.05236 3.67287 2.39135 2.40111 2.69601 2.67579 2.84717 2.83947 2.67475 2.67525 2.81380 2.69332 2.67594 2.69941 2.86212 2.81206 2.67661 2.64711 2.06776 2.06958 2.66417 2.06799 2.66306 2.06834 2.08455 2.08543 2.08330 2.68068 2.06906 2.06909 1.80906 1.99936 1.77375 2.02068 1.88950 1.95002 2.04575 2.06991 2.15918 2.11968 2.08956 2.07383 2.06248 2.04328 2.17288 2.11431 2.07620 2.09229 2.01096 2.20236 2.06967 2.10024 2.12689 2.05302 2.10308 2.09090 2.08876 2.09747 2.13002 2.05532 2.10224 2.06035 2.12027 2.13221 2.05515 2.09573 2.09375 2.06805 2.12138 2.09513 2.06623 2.12181 1.95435 1.94780 1.91006 1.85261 1.89940 1.89778 2.09759 2.09290 2.09269 2.09655 2.09400 2.09263 -1.70272 1.53646 2.68221 -0.36180 0.43701 -2.60700 3.02127 -0.10361 -0.25364 2.90466 -2.85602 0.18011 0.42634 -2.82072 -2.70169 0.35784 0.29732 -2.92634 -3.09655 0.01627 0.02848 3.14130 -0.01934 -3.13381 3.13852 0.02406 2.91656 -0.24673 -0.12062 2.99927 2.82686 -0.23134 -0.28463 2.94035 -0.00532 -3.11503 3.10590 -0.00381 3.12766 -0.01749 0.01578 -3.12937 -0.01417 -3.14135 -3.13582 0.02019 -0.73079 1.34331 -2.83846 2.38844 -1.82064 0.28077 -3.05328 0.11765 0.05646 -3.05579 -0.01038 3.12684 -3.12035 0.01687 0.08135 -3.07498 -3.08832 0.03854 -0.01362 3.12951 3.13164 -0.00842 0.01262 -3.13398 -3.12446 0.01213 -0.00060 -3.13719 3.13945 0.00286 -0.00018 0.00021 0.00017 -0.00003 -0.00013 -0.00013 0.00005 0.00006 0.00008 0.00001 -0.00004 0.00015 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00012 0.00014 -0.00007 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00007 0.00012 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00012 -0.00010 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00118 0.00003 -0.00012 -0.00072 -0.00024 -0.00016 0.00018 0.00007 0.00034 0.00004 -0.00008 0.00019 0.00012 0.00010 -0.00008 0.00000 -0.00003 0.00021 0.00000 -0.00003 0.00003 -0.00003 0.00008 0.00001 0.00005 0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00027 -0.00093 0.00057 -0.00011 0.00022 0.00011 -0.00005 -0.00022 0.00027 0.00022 0.00005 -0.00026 -0.00002 0.00006 -0.00008 -0.00012 0.00003 0.00008 0.00013 0.00027 -0.00040 0.00013 -0.00012 0.00001 0.00013 -0.00006 -0.00006 0.00014 0.00000 -0.00015 0.00008 -0.00013 0.00005 -0.00009 0.00002 0.00006 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00004 0.00042 -0.00007 0.00002 -0.00006 -0.00022 -0.00011 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00009 0.00061 -0.00051 0.00001 -0.00062 -0.00010 0.00015 0.00000 0.00022 0.00007 0.00020 -0.00035 0.00017 -0.00039 0.00023 0.00052 0.00028 0.00057 -0.00030 -0.00040 -0.00015 -0.00025 0.00014 0.00026 -0.00001 0.00011 -0.00006 -0.00009 0.00049 0.00046 -0.00083 -0.00113 -0.00030 -0.00061 0.00092 0.00071 0.00039 0.00018 -0.00050 -0.00044 0.00002 0.00008 -0.00032 0.00009 -0.00030 0.00010 0.00080 0.00096 0.00079 0.00078 0.00093 0.00077 -0.00024 -0.00015 -0.00003 0.00006 -0.00020 -0.00014 -0.00041 -0.00036 0.00003 -0.00039 -0.00010 -0.00052 -0.00019 -0.00016 -0.00025 -0.00022 0.00003 0.00000 -0.00003 -0.00005 0.00017 0.00019 0.00014 0.00016 -0.00039 0.00029 0.00020 -0.00018 -0.00002 -0.00005 -0.00008 -0.00002 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00011 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00015 -0.00053 0.00044 0.00012 -0.00015 0.00001 0.00002 0.00008 -0.00009 -0.00011 -0.00005 0.00015 -0.00003 0.00003 -0.00002 0.00005 -0.00001 -0.00003 -0.00006 0.00002 0.00005 -0.00004 0.00014 -0.00014 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00007 0.00002 -0.00009 0.00000 0.00012 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00083 -0.00071 -0.00113 -0.00101 -0.00119 -0.00107 -0.00076 -0.00045 -0.00070 -0.00040 0.00086 0.00073 0.00079 0.00066 0.00078 0.00039 0.00085 0.00046 0.00076 0.00047 0.00045 0.00017 0.00004 -0.00028 0.00034 0.00002 -0.00066 -0.00026 -0.00053 -0.00013 -0.00026 0.00014 -0.00051 -0.00011 -0.00033 -0.00022 -0.00008 0.00003 0.00010 0.00011 -0.00015 -0.00014 0.00007 -0.00014 -0.00030 -0.00051 0.00122 0.00118 0.00118 0.00163 0.00159 0.00159 -0.00024 0.00005 -0.00035 -0.00006 0.00010 0.00011 0.00021 0.00021 0.00016 0.00037 0.00049 0.00070 0.00013 0.00009 0.00012 0.00008 -0.00012 -0.00013 -0.00012 -0.00013 0.00000 0.00001 0.00004 0.00005 -0.00157 0.00032 0.00008 -0.00091 -0.00026 -0.00021 0.00011 0.00005 0.00029 0.00006 -0.00005 0.00021 0.00014 -0.00002 -0.00009 -0.00001 -0.00010 0.00017 -0.00001 0.00001 0.00003 -0.00002 0.00006 0.00000 0.00005 0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00042 -0.00146 0.00100 0.00001 0.00007 0.00012 -0.00003 -0.00014 0.00018 0.00011 0.00000 -0.00011 -0.00005 0.00009 -0.00010 -0.00007 0.00002 0.00004 0.00006 0.00029 -0.00035 0.00010 0.00002 -0.00012 0.00015 -0.00004 -0.00011 0.00015 0.00001 -0.00017 0.00008 -0.00010 0.00003 -0.00007 0.00001 0.00005 0.00001 0.00005 -0.00006 0.00002 0.00004 -0.00006 0.00035 -0.00005 -0.00007 -0.00006 -0.00010 -0.00007 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00074 -0.00010 -0.00165 -0.00100 -0.00181 -0.00117 -0.00061 -0.00045 -0.00048 -0.00032 0.00106 0.00038 0.00095 0.00027 0.00101 0.00091 0.00113 0.00103 0.00045 0.00007 0.00030 -0.00008 0.00018 -0.00001 0.00032 0.00013 -0.00072 -0.00035 -0.00004 0.00034 -0.00109 -0.00099 -0.00081 -0.00072 0.00059 0.00049 0.00031 0.00021 -0.00040 -0.00034 -0.00013 -0.00006 -0.00025 -0.00005 -0.00060 -0.00040 0.00201 0.00213 0.00196 0.00240 0.00252 0.00235 -0.00049 -0.00010 -0.00039 0.00000 -0.00010 -0.00004 -0.00020 -0.00014 0.00019 -0.00002 0.00039 0.00018 -0.00006 -0.00007 -0.00013 -0.00014 -0.00009 -0.00013 -0.00015 -0.00019 0.00017 0.00020 0.00018 0.00021 4.58134 3.05953 3.05244 3.67196 2.39109 2.40090 2.69612 2.67585 2.84745 2.83954 2.67469 2.67546 2.81393 2.69331 2.67585 2.69939 2.86202 2.81223 2.67660 2.64712 2.06779 2.06956 2.66424 2.06799 2.66311 2.06835 2.08453 2.08546 2.08333 2.68064 2.06906 2.06909 1.80948 1.99790 1.77476 2.02070 1.88957 1.95014 2.04572 2.06976 2.15936 2.11979 2.08955 2.07372 2.06243 2.04337 2.17279 2.11424 2.07621 2.09233 2.01102 2.20266 2.06932 2.10034 2.12691 2.05290 2.10323 2.09087 2.08865 2.09762 2.13003 2.05515 2.10232 2.06025 2.12029 2.13215 2.05516 2.09578 2.09376 2.06810 2.12131 2.09515 2.06627 2.12175 1.95470 1.94775 1.90999 1.85255 1.89929 1.89771 2.09757 2.09292 2.09270 2.09654 2.09399 2.09264 -1.70346 1.53636 2.68056 -0.36280 0.43520 -2.60817 3.02066 -0.10407 -0.25411 2.90434 -2.85496 0.18049 0.42729 -2.82045 -2.70068 0.35875 0.29844 -2.92531 -3.09609 0.01635 0.02878 3.14122 -0.01917 -3.13382 3.13884 0.02419 2.91584 -0.24708 -0.12066 2.99960 2.82577 -0.23233 -0.28545 2.93964 -0.00473 -3.11454 3.10621 -0.00360 3.12726 -0.01782 0.01565 -3.12943 -0.01443 -3.14141 -3.13642 0.01978 -0.72877 1.34545 -2.83649 2.39085 -1.81812 0.28313 -3.05377 0.11755 0.05607 -3.05579 -0.01048 3.12680 -3.12055 0.01672 0.08154 -3.07499 -3.08793 0.03872 -0.01368 3.12944 3.13151 -0.00855 0.01253 -3.13411 -3.12461 0.01194 -0.00043 -3.13699 3.13963 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000043 0.006191 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.817252e-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 2 2 2 3 4 7 7 7 8 8 9 10 10 10 11 11 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 2 5 6 9 12 14 8 9 12 14 15 11 12 13 17 16 19 14 18 16 22 23 20 24 21 25 26 27 28 21 29 30 2.4252 1.6189 1.6152 1.9436 1.2654 1.2706 1.4267 1.416 1.5067 1.5026 1.4154 1.4157 1.489 1.4252 1.416 1.4285 1.5146 1.4881 1.4164 1.4008 1.0942 1.0952 1.4098 1.0943 1.4092 1.0945 1.1031 1.1036 1.1024 1.4186 1.0949 1.0949 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A54 1 1 1 5 5 6 8 8 9 7 7 14 2 2 7 12 12 13 9 9 16 3 3 7 10 10 14 4 4 8 8 8 16 11 11 15 10 10 20 13 13 21 11 11 11 26 26 27 17 17 21 18 18 20 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 5 6 9 6 9 9 9 12 12 14 15 15 7 11 11 13 17 17 16 19 19 7 10 10 14 18 18 8 13 13 16 22 22 15 23 23 20 24 24 21 25 25 26 27 28 27 28 28 21 29 29 20 30 30 103.6517 114.5549 101.6285 115.7766 108.2601 111.7278 117.2127 118.5968 123.7119 121.4488 119.7228 118.8216 118.1714 117.0714 124.4971 121.141 118.9573 119.8793 115.2194 126.1862 118.5832 120.3349 121.8618 117.6296 120.4979 119.8 119.677 120.1762 122.0414 117.761 120.4496 118.0493 121.4823 122.1668 117.7515 120.0766 119.9631 118.4905 121.546 120.0423 118.3862 121.571 111.9759 111.6008 109.4385 106.147 108.8274 108.735 120.1832 119.9145 119.9022 120.1232 119.9771 119.8991 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 1 1 5 5 6 6 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 14 14 2 2 7 7 13 13 17 17 12 12 17 17 12 12 13 13 9 9 19 19 9 9 9 16 16 16 10 10 18 18 10 10 14 14 8 8 22 22 10 10 24 24 13 13 25 25 17 17 29 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 9 9 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 14 14 14 14 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 7 11 7 11 7 11 14 15 14 15 2 11 2 11 3 10 3 10 4 13 4 13 16 22 16 22 16 19 16 19 3 7 3 7 14 18 14 18 20 24 20 24 15 23 15 23 26 27 28 26 27 28 4 8 4 8 21 25 21 25 11 23 11 23 21 29 21 29 20 30 20 30 18 30 18 -97.5587 88.0326 153.6791 -20.7296 25.0386 -149.3702 173.106 -5.9366 -14.5324 166.425 -163.6378 10.3196 24.4273 -161.6153 -154.7954 20.5027 17.0349 -167.667 -177.4192 0.9323 1.6318 179.9833 -1.1083 -179.5538 179.824 1.3784 167.1068 -14.1367 -6.9112 171.8453 161.9671 -13.2546 -16.3084 168.4699 -0.3049 -178.4779 177.9548 -0.2182 179.2018 -1.002 0.9041 -179.2997 -0.812 -179.9864 -179.6691 1.1566 -41.8711 76.9661 -162.6317 136.8478 -104.315 16.0872 -174.9403 6.7409 3.2349 -175.0839 -0.5948 179.1546 -178.7829 0.9665 4.6611 -176.1833 -176.9476 2.2081 -0.7805 179.3077 179.4296 -0.4822 0.7229 -179.5639 -179.0182 0.6949 -0.0344 -179.7478 179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6760999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,1,4,3,5,6,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:30ClSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:s1;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.099056 0.000000 2.790393 2.716539 0.000000 7.000421 6.328936 5.262100 0.000000 2.796092 1.436292 4.140576 7.388352 0.000000 2.913417 1.427178 2.385159 6.486888 2.464167 0.000000 3.631935 2.715861 2.360075 3.622437 3.887301 3.039802 0.000000 4.862832 4.017049 3.554072 2.364728 5.029859 4.376980 1.393907 0.000000 2.955328 1.728896 2.858967 4.803269 2.610624 2.619331 1.406931 2.439818 0.000000 5.036782 4.452640 2.384309 3.624302 5.835518 3.953393 2.558131 2.899068 3.829513 0.000000 3.800590 2.737972 4.224257 5.032665 2.981563 3.845486 2.427601 2.816688 1.408790 4.980587 0.000000 3.597875 3.048068 1.209142 4.122581 4.454254 2.796540 1.519825 2.503899 2.538795 1.486650 3.820305 0.000000 6.013679 5.345488 3.604386 2.374167 6.642268 5.047291 2.918481 2.541573 4.314497 1.408174 5.172412 2.512207 0.000000 5.954027 5.234637 4.086862 1.213008 6.374350 5.308516 2.531109 1.494807 3.822419 2.523800 4.310544 2.924757 1.494711 0.000000 5.428170 4.540497 4.729097 2.808587 5.225582 5.197739 2.421986 1.412154 2.815445 4.309168 2.435169 3.801597 3.823606 2.496276 0.000000 4.981996 4.039914 4.984117 4.191399 4.382453 4.983633 2.786847 2.421753 2.436569 5.156029 1.414675 4.299372 4.956225 3.773485 1.384617 0.000000 5.676622 5.201677 2.887273 4.798737 6.592631 4.383967 3.820522 4.289940 4.950868 1.397233 6.208527 2.490036 2.432272 3.805157 5.696987 6.504349 0.000000 7.330773 6.672750 4.783858 2.843318 7.973720 6.234525 4.306507 3.813839 5.693501 2.426612 6.517483 3.790584 1.396893 2.497909 4.961977 6.191210 2.805361 0.000000 4.039466 3.113808 5.232131 6.475421 2.644562 4.404449 3.807942 4.298683 2.536345 6.335721 1.483127 5.065901 6.631789 5.791926 3.769762 2.485970 7.484695 7.983702 0.000000 7.063782 6.560301 4.276089 5.042844 7.933798 5.712365 4.962483 5.144730 6.190201 2.421288 7.366230 3.779002 2.801250 4.295882 6.513080 7.486231 1.402730 2.425370 8.705050 0.000000 7.783738 7.192031 5.051124 4.242260 8.541276 6.512070 5.156478 4.954668 6.499991 2.796031 7.497855 4.282463 2.423602 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6.461229 1.514570 5.159357 6.761693 5.893165 3.838265 2.530736 7.650647 8.151386 0.000000 7.603126 6.801245 4.267930 5.102433 8.310479 5.942565 5.003671 5.197054 6.294056 2.446819 7.509464 3.800420 2.830294 4.318078 6.579110 7.580041 1.409819 2.450456 8.893172 0.000000 8.398255 7.434052 5.088150 4.275721 8.873251 6.725437 5.207475 5.007053 6.594156 2.830305 7.645159 4.318988 2.447591 3.805980 6.274856 7.451292 2.451704 1.409230 9.113284 1.418553 0.000000 6.993814 5.785510 5.730118 2.465236 6.395820 6.459541 3.437409 2.158069 3.872520 4.928894 3.471917 4.669855 4.154826 2.677534 1.094213 2.181845 6.326914 5.104394 4.712226 6.977888 6.457606 0.000000 6.059053 5.033859 6.094941 4.882094 5.094303 6.207965 3.927136 3.436179 3.394416 6.259587 2.167213 5.404988 5.974933 4.678787 2.167782 1.095172 7.650856 7.184910 2.687465 8.619138 8.416292 2.521383 0.000000 5.715016 5.169063 2.541264 5.819794 6.731243 4.249608 4.161455 4.936703 5.151928 2.163594 6.517905 2.680820 3.441162 4.690863 6.331136 6.981041 1.094332 3.928678 7.706414 2.190775 3.453478 7.032772 8.070255 0.000000 8.813124 7.655500 5.797194 2.529911 8.919057 7.292656 4.966764 4.181689 6.341818 3.440165 7.052644 4.698713 2.162914 2.693862 5.119693 6.469541 3.928788 1.094519 8.567038 3.452787 2.190661 4.968181 7.270580 5.022642 0.000000 3.242587 3.049647 5.141818 7.213566 2.672900 4.658778 4.215227 4.922559 2.871674 6.636212 2.182009 5.229073 7.123362 6.410702 4.572887 3.362784 7.715017 8.536326 1.103096 9.027912 9.390782 5.506168 3.607324 7.633388 9.049689 0.000000 4.498814 3.298389 5.788829 7.108169 2.397290 4.678394 4.410452 4.938443 3.070624 6.907979 2.177704 5.622312 7.236489 6.412944 4.423403 3.169362 8.052609 8.607429 1.103561 9.293172 9.538956 5.276984 3.285285 8.074274 9.031559 1.764017 0.000000 4.931358 4.339676 6.206351 6.809339 3.896659 5.841881 4.629381 4.828633 3.469481 7.177042 2.149565 5.951782 7.319703 6.290718 3.987665 2.593621 8.433332 8.674743 1.102435 9.623766 9.730767 4.674384 2.299969 8.566738 8.982455 1.793625 1.792968 0.000000 8.205289 7.520873 4.936411 6.175575 9.039012 6.531645 5.974360 6.263460 7.206900 3.438900 8.473759 4.675355 3.925182 5.412951 7.655397 8.620583 2.173939 3.440642 9.815118 1.094899 2.181668 8.071586 9.671512 2.528455 4.359119 9.887099 10.190628 10.585850 0.000000 9.478241 8.515337 6.160033 4.941472 9.941220 7.760342 6.275137 5.983405 7.667260 3.925208 8.685988 5.413843 3.439921 4.683845 7.189271 8.419711 3.441707 2.174094 10.166295 2.181647 1.094914 7.265069 9.350115 4.359419 2.529426 10.468150 10.585306 10.757612 2.510171 0.000000 0.4468924 0.1953447 0.1494635 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= 237 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 10030 LenP2D= 31774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1733.82846385027 -1733.39630009604 0.432163754228 -1734.23120917224 -0.834909076200 -1734.26468422912 -0.033475056876 -1734.46778328337 -0.203099054254 -1734.49203878035 -0.024255496985 -1734.49378845396 -0.001749673610 -1734.49581369153 -0.002025237565 -1734.49593774123 -0.000124049699 -1734.49595799589 -0.000020254659 -1734.49595903805 -0.000001042161 -1734.49611881004 -0.000159771995 -1734.49611904567 -0.000000235629 -1734.49611889878 0.000000146888 -1734.49611953352 -0.000000634735 -1734.49611955704 -0.000000023518 -1734.49611955875 -0.000000001711 -1734.49611955884 -0.000000000086 -1734.49611955893 -0.000000000096 -1734.49611955903 -0.000000000102 -1734.49611955898 0.000000000053 -1734.49611956 21 1.730637990010e+03 -8.039825868173e+03 2.596952611145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02059556e+00 -1.55398858e+00 3.21671265e-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 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015538267 0.025165694 -0.077927274 -0.026623998 -0.065463196 -0.085631619 0.010745114 0.064579555 -0.034252565 -0.030450943 -0.073201155 -0.009946651 0.184366906 -0.007668534 0.068158725 -0.127102743 0.123049462 0.111725798 -0.013036704 0.021029773 0.003374106 0.000272993 -0.014148233 -0.000668717 -0.025854866 -0.063147573 -0.009487040 0.010805782 0.001203077 -0.001142788 0.010307105 -0.002278656 0.001167939 -0.027910518 -0.066288859 0.023460158 0.006475504 -0.008270571 -0.000041033 0.023132188 0.067984030 0.009132759 -0.010892318 -0.008749510 -0.001210364 0.002990953 -0.001451769 -0.000225174 -0.001223884 0.013716226 -0.000860529 -0.011533236 -0.007515860 0.000610824 0.028043539 0.002460784 0.006251095 0.000175927 0.014985857 0.000561699 -0.010708202 -0.010265238 0.001161061 -0.000299078 0.002332197 0.000046913 0.002405381 0.000223908 0.000323400 0.001036430 -0.001058094 -0.000339923 0.001309308 -0.000662276 -0.000278635 -0.001302285 0.000294096 0.000171832 -0.001953201 -0.002917977 -0.003934900 -0.004297414 -0.005734912 -0.001363087 -0.001727164 0.001885849 0.000603001 -0.002688842 -0.000088094 0.000560991 0.184366906 0.038362153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1734.60900121185 -1734.60901821017 -0.000016998319 -1734.60899345527 0.000024754898 -1734.60901856749 -0.000025112221 -1734.60902012486 -0.000001557371 -1734.60902009500 0.000000029859 -1734.60902017560 -0.000000080601 -1734.60902017827 -0.000000002669 -1734.60902017843 -0.000000000160 -1734.60902017852 -0.000000000090 -1734.60902017856 -0.000000000035 -1734.60902018 11 1.728104641916e+03 -7.859495774591e+03 2.508739139187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688352 -88.323086 -18.809428 -18.804806 -18.791299 -18.788668 -10.027837 -10.025222 -10.006744 -9.987506 -9.984940 -9.971640 -9.960595 -9.958328 -9.958315 -9.957523 -9.947316 -9.947019 -9.944633 -9.943997 -9.921292 -9.165487 -7.914004 -6.991569 -6.978240 -6.977689 -5.934132 -5.932142 -5.930915 -1.008723 -0.987352 -0.982266 -0.917064 -0.850498 -0.823907 -0.775362 -0.753315 -0.732683 -0.723571 -0.721429 -0.679497 -0.661226 -0.635622 -0.618738 -0.600546 -0.570913 -0.546063 -0.527833 -0.516926 -0.480600 -0.472296 -0.455945 -0.450695 -0.445064 -0.444761 -0.429652 -0.425821 -0.419249 -0.414606 -0.403917 -0.398757 -0.397087 -0.383116 -0.377742 -0.375625 -0.366225 -0.361552 -0.350401 -0.339096 -0.337685 -0.291177 -0.286922 -0.283639 -0.279574 -0.277003 -0.269602 -0.267020 -0.264668 -0.260566 -0.253950 -0.243462 -0.236623 -0.189328 -0.162960 -0.131436 -0.095910 -0.086567 -0.063884 -0.034436 -0.028005 -0.023022 -0.016748 0.050441 0.077795 0.081122 0.089095 0.095488 0.104380 0.111200 0.117816 0.124728 0.130154 0.137187 0.149556 0.158745 0.163439 0.175322 0.177995 0.187731 0.194858 0.207821 0.215793 0.219114 0.227023 0.228405 0.243972 0.251638 0.257892 0.264659 0.268406 0.272351 0.282989 0.290205 0.292623 0.297776 0.309396 0.314977 0.317959 0.323747 0.334780 0.339339 0.343598 0.347187 0.349969 0.355273 0.359677 0.361789 0.367789 0.377626 0.379935 0.384786 0.399246 0.416034 0.421783 0.434477 0.439700 0.449035 0.458417 0.473548 0.475271 0.487290 0.491834 0.504608 0.509385 0.523704 0.533285 0.538056 0.546645 0.549640 0.577664 0.586057 0.593543 0.600333 0.610364 0.622124 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74388 1.22396 0.97463 1.01284 1.08973 0.93924 1.80058 1.79964 1.78516 0.22857 0.22888 0.23078 0.88324 0.86833 0.67097 0.99085 0.98831 0.72466 0.74111 1.22727 0.97899 1.00479 1.15201 0.65557 1.79573 1.79667 1.79672 0.20862 0.20963 0.21047 0.69019 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0.10407 0.18580 1.17440 0.81393 0.75854 0.56464 0.93103 0.96195 0.71447 0.10957 0.16650 0.20079 1.17441 0.81398 0.75645 0.56766 0.93587 0.91780 0.75216 0.12960 0.10365 0.23514 1.17439 0.81396 0.75658 0.57051 0.92235 0.95476 0.72952 0.05164 0.18097 0.20594 1.17439 0.81397 0.75642 0.56521 0.91524 0.96320 0.72882 0.06996 0.16350 0.20923 1.17416 0.81430 0.72336 0.73497 0.83933 0.95554 0.94883 0.11970 0.23094 0.23604 1.17443 0.81410 0.75918 0.54254 0.92712 0.93584 0.73344 0.03783 0.06867 0.22673 1.17443 0.81411 0.75837 0.54372 0.94991 0.91193 0.73605 0.15396 -0.04915 0.22839 0.50682 0.19371 0.51255 0.22963 0.50883 0.19747 0.50936 0.20092 0.50291 0.23592 0.49921 0.21465 0.51094 0.26503 0.51383 0.23917 0.51406 0.24006 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 Cl S O O O O C C C C C C C C C C C C C C C H H H H H H H H H -0.184264 0.876895 -0.143945 -0.186403 -0.461544 -0.441025 0.286340 0.257500 -0.415445 0.292341 0.495873 -0.131019 0.259698 -0.188038 -0.395797 -0.386726 -0.360612 -0.359954 -0.777171 -0.219898 -0.221713 0.299470 0.257815 0.293700 0.289712 0.261167 0.286132 0.224034 0.246999 0.245879 0.00000 -1.38045356e+00 -1.80381816e+00 -4.43608653e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5088 -4.5848 -0.1128 5.7745 -119.0082 -142.2183 -142.4446 -29.0586 -3.2625 0.4936 15.5488 -7.6612 -7.8876 -29.0586 -3.2625 0.4936 -273.4497 -106.3661 14.1116 -52.2497 -58.3602 -1.4833 -55.8435 -41.5728 2.2215 -0.0998 -5747.2414 -2647.0976 -525.2971 -620.7583 -48.6174 -518.6538 80.2044 59.5863 62.4904 -1453.9415 -1220.3560 -569.7114 10.0398 18.0130 -100.9215 0 -1734.6090202 6.472E-9 7.304E-5 11.5601756,-5.6959374,-5.8642382,-21.6043226,-2.4255933,0.3669869 C01 [X(C15H9Cl1O4S1)] -1.3804536 -1.8038182 -0.0443609 @ -0.000044392 -0.000016692 0.000181373 -0.000090243 -0.000150623 -0.000359747 -0.000049360 -0.000111415 0.000033185 0.000041164 0.000130876 0.000017214 0.000189942 0.000005381 0.000114081 -0.000088538 0.000131117 0.000069657 0.000013915 -0.000030983 0.000014449 -0.000001019 -0.000042408 0.000016407 0.000009209 0.000149681 0.000067331 -0.000053599 -0.000010474 0.000027240 0.000097863 -0.000030427 -0.000034828 0.000033601 0.000183903 -0.000101301 0.000018053 0.000085130 0.000002920 -0.000053400 -0.000211715 -0.000024411 -0.000040994 0.000032654 -0.000019905 0.000032617 -0.000026674 -0.000000484 0.000032239 -0.000025952 -0.000005699 0.000018839 -0.000019457 -0.000010664 -0.000048405 -0.000103637 0.000020181 -0.000014613 0.000001288 -0.000000469 -0.000005483 0.000023189 0.000003335 -0.000010303 -0.000007739 0.000012542 -0.000010211 0.000006146 -0.000009304 -0.000002092 0.000005587 0.000004033 -0.000006747 0.000007576 0.000004627 0.000021454 0.000014993 -0.000006318 0.000014794 -0.000000014 -0.000003164 -0.000009035 0.000003581 -0.000004356 0.000006259 0.000006339 0.000000950 -0.000001512 0.000000768 -0.000008875 311.6760999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,4,3,5,6,2;1/E:(18,19);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1,20.3;/rA:30Cl0S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222568 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6760999999998 0 1 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,4,3,5,6,2;1/E:(18,19);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1,20.3;/rA:30Cl0S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16999.inp" -scrdir="/scratch/" chk=000222568-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 000222568 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000310 0.000082 0.042942 0.011241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.232056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.0429505188 244 564 244 82 82 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 30 30 30 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 0 311.6760999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,4,3,5,6,2;1/E:(18,19);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1,20.3;/rA:30Cl0S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425175 0.000000 3.343322 2.959487 0.000000 7.765210 6.538878 5.442074 0.000000 3.217985 1.618864 4.578069 7.556798 0.000000 3.427273 1.615239 2.719403 6.674772 2.739328 0.000000 4.194806 2.895016 2.407743 3.699422 4.134221 3.274155 0.000000 5.466450 4.199162 3.638526 2.406571 5.220977 4.600944 1.426667 0.000000 3.399888 1.943599 2.952093 4.828905 2.893103 2.951433 1.415969 2.426505 0.000000 5.631223 4.666235 2.409927 3.691797 6.155150 4.187149 2.562791 2.916926 3.881015 0.000000 4.061047 2.878569 4.301964 5.117798 3.147582 4.152731 2.505941 2.880306 1.415680 5.067778 0.000000 4.197364 3.262455 1.265447 4.218481 4.791358 3.072606 1.506655 2.522514 2.577421 1.488997 3.877381 0.000000 6.669423 5.551868 3.675880 2.415589 6.899509 5.244201 2.941816 2.560293 4.352382 1.425246 5.266965 2.538385 0.000000 6.630027 5.414154 4.183509 1.270613 6.557442 5.481489 2.555391 1.502585 3.821365 2.529512 4.381846 2.950504 1.488080 0.000000 5.933569 4.698404 4.796613 2.827368 5.357915 5.429949 2.457879 1.415416 2.779105 4.331013 2.476554 3.813434 3.849787 2.512317 0.000000 5.332415 4.181748 5.038222 4.227903 4.505928 5.253281 2.832931 2.444424 2.401658 5.196118 1.428464 4.316538 5.004642 3.806764 1.400792 0.000000 6.202046 5.440869 2.866077 4.870868 6.982805 4.643059 3.848878 4.332517 5.047387 1.416047 6.331459 2.502796 2.459138 3.824473 5.746891 6.577452 0.000000 7.992571 6.899172 4.852092 2.868305 8.251010 6.432120 4.355059 3.858820 5.761839 2.458457 6.647543 3.830386 1.416399 2.511507 5.020484 6.276040 2.834602 0.000000 4.065380 3.254359 5.330832 6.583952 2.835116 4.762342 3.919691 4.392309 2.613413 6.461229 1.514570 5.159357 6.761692 5.893165 3.838265 2.530736 7.650648 8.151386 0.000000 7.603126 6.801246 4.267930 5.102433 8.310480 5.942566 5.003671 5.197055 6.294056 2.446819 7.509464 3.800421 2.830295 4.318078 6.579110 7.580042 1.409819 2.450456 8.893172 0.000000 8.398256 7.434052 5.088150 4.275720 8.873252 6.725438 5.207475 5.007054 6.594155 2.830305 7.645159 4.318989 2.447591 3.805980 6.274856 7.451292 2.451705 1.409230 9.113284 1.418554 0.000000 6.993814 5.785510 5.730118 2.465236 6.395820 6.459541 3.437409 2.158069 3.872520 4.928894 3.471917 4.669855 4.154826 2.677534 1.094212 2.181845 6.326914 5.104394 4.712226 6.977888 6.457606 0.000000 6.059052 5.033859 6.094942 4.882094 5.094303 6.207965 3.927137 3.436178 3.394416 6.259587 2.167213 5.404988 5.974933 4.678787 2.167782 1.095172 7.650856 7.184910 2.687465 8.619138 8.416292 2.521383 0.000000 5.715016 5.169063 2.541264 5.819794 6.731244 4.249608 4.161455 4.936704 5.151928 2.163593 6.517905 2.680821 3.441162 4.690864 6.331136 6.981041 1.094332 3.928678 7.706415 2.190775 3.453478 7.032772 8.070255 0.000000 8.813124 7.655500 5.797194 2.529910 8.919057 7.292656 4.966764 4.181688 6.341818 3.440165 7.052644 4.698713 2.162914 2.693861 5.119692 6.469541 3.928788 1.094519 8.567038 3.452787 2.190661 4.968181 7.270580 5.022641 0.000000 3.242586 3.049647 5.141818 7.213566 2.672900 4.658778 4.215226 4.922559 2.871674 6.636211 2.182008 5.229072 7.123362 6.410702 4.572887 3.362784 7.715017 8.536326 1.103096 9.027912 9.390782 5.506167 3.607324 7.633388 9.049688 0.000000 4.498813 3.298388 5.788829 7.108169 2.397290 4.678394 4.410452 4.938443 3.070624 6.907979 2.177705 5.622312 7.236489 6.412945 4.423403 3.169362 8.052609 8.607429 1.103562 9.293172 9.538956 5.276984 3.285285 8.074275 9.031559 1.764016 0.000000 4.931358 4.339676 6.206352 6.809339 3.896659 5.841881 4.629381 4.828633 3.469482 7.177042 2.149565 5.951782 7.319702 6.290718 3.987665 2.593620 8.433333 8.674743 1.102434 9.623766 9.730767 4.674383 2.299969 8.566738 8.982455 1.793625 1.792968 0.000000 8.205289 7.520873 4.936411 6.175575 9.039012 6.531645 5.974360 6.263460 7.206899 3.438900 8.473759 4.675356 3.925182 5.412951 7.655397 8.620583 2.173939 3.440642 9.815118 1.094899 2.181669 8.071586 9.671512 2.528455 4.359119 9.887098 10.190628 10.585850 0.000000 9.478241 8.515337 6.160033 4.941472 9.941220 7.760342 6.275137 5.983406 7.667259 3.925208 8.685988 5.413843 3.439922 4.683845 7.189272 8.419712 3.441706 2.174095 10.166296 2.181646 1.094914 7.265070 9.350115 4.359418 2.529426 10.468150 10.585306 10.757613 2.510170 0.000000 C15H9ClO4S 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 0 311.6760999999998 AuxInfo=1/0/N:19,21,20,18,17,16,15,11,13,10,8,7,14,12,9,4,3,5,6,2;1/E:(18,19);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1,20.3;/rA:30Cl0S3O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s2;s2;;s7;s2s7;;s9;s3s7s10;s10;s4s8s13;s8;s11s15;s10;s13;s11;s17;s18s20;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4468924 0.1953447 0.1494635 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= 11628 NPrTT= 59119 LenC2= 10030 LenP2D= 31774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1733.90337855992 -1732.76971901345 1.133659546471 -1732.29879810991 0.470920903538 -1731.36342728581 0.935370824097 -1734.30883358470 -2.945406298892 -1733.88896147201 0.419872112690 -1732.87299352334 1.015967948670 -1732.87300914639 -0.000015623044 -1732.07694492133 0.796064225056 -1724.32509990479 7.751845016539 -1727.30609898721 -2.980999082415 -1729.51035730057 -2.204258313359 -1733.72094350244 -4.210586201869 -1731.95689416313 1.764049339302 -1734.44206171691 -2.485167553775 -1734.40099423017 0.041067486743 -1734.03649161910 0.364502611063 -1734.56272492987 -0.526233310763 -1734.60179185125 -0.039066921385 -1734.60823745737 -0.006445606118 -1734.60879012936 -0.000552671992 -1734.60898597097 -0.000195841609 -1734.60899639398 -0.000010423008 -1734.60900098967 -0.000004595697 -1734.60900215143 -0.000001161753 -1734.60900238084 -0.000000229410 -1734.60900244411 -0.000000063272 -1734.60900244749 -0.000000003379 -1734.60900244815 -0.000000000666 -1734.60900244834 -0.000000000189 -1734.60900244836 -0.000000000022 -1734.60900244835 0.000000000011 -1734.60900245 32 1.728104783228e+03 -7.859496036896e+03 2.508739300701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083134. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.43D-14 1.08D-09 XBig12= 1.17D+03 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.43D-14 1.08D-09 XBig12= 7.68D+02 5.37D+00. 90 vectors produced by pass 2 Test12= 1.43D-14 1.08D-09 XBig12= 3.86D+00 2.64D-01. 90 vectors produced by pass 3 Test12= 1.43D-14 1.08D-09 XBig12= 5.61D-03 7.08D-03. 85 vectors produced by pass 4 Test12= 1.43D-14 1.08D-09 XBig12= 2.05D-06 1.21D-04. 23 vectors produced by pass 5 Test12= 1.43D-14 1.08D-09 XBig12= 2.30D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.08D-09 XBig12= 3.57D-14 3.57D-08. 1 vectors produced by pass 7 Test12= 1.43D-14 1.08D-09 XBig12= 1.49D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-13 Solved reduced A of dimension 472 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.378 -8.003 247.861 12.766 4.387 119.424 702.767 32.962 665.074 63.932 43.870 358.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2826.300S Mon Dec 4 15:05:18 2017 -100.68835 -88.32309 -18.80943 -18.80481 -18.79129 -18.78867 -10.02783 -10.02522 -10.00674 -9.98750 -9.98494 -9.97164 -9.96059 -9.95833 -9.95831 -9.95752 -9.94731 -9.94702 -9.94463 -9.94399 -9.92129 -9.16549 -7.91401 -6.99157 -6.97824 -6.97769 -5.93413 -5.93214 -5.93092 -1.00872 -0.98735 -0.98226 -0.91706 -0.85050 -0.82390 -0.77536 -0.75332 -0.73268 -0.72357 -0.72143 -0.67950 -0.66123 -0.63562 -0.61874 -0.60055 -0.57091 -0.54606 -0.52783 -0.51692 -0.48060 -0.47230 -0.45594 -0.45069 -0.44506 -0.44476 -0.42965 -0.42582 -0.41925 -0.41461 -0.40392 -0.39875 -0.39709 -0.38311 -0.37774 -0.37562 -0.36622 -0.36155 -0.35040 -0.33909 -0.33768 -0.29117 -0.28692 -0.28364 -0.27957 -0.27700 -0.26960 -0.26702 -0.26467 -0.26057 -0.25395 -0.24346 -0.23662 -0.18933 -0.16296 -0.13143 -0.09591 -0.08657 -0.06388 -0.03444 -0.02800 -0.02303 -0.01674 0.05045 0.07780 0.08113 0.08910 0.09549 0.10438 0.11120 0.11782 0.12473 0.13016 0.13719 0.14955 0.15875 0.16344 0.17533 0.17800 0.18774 0.19486 0.20781 0.21581 0.21911 0.22704 0.22840 0.24397 0.25165 0.25789 0.26464 0.26841 0.27237 0.28300 0.29022 0.29263 0.29775 0.30941 0.31500 0.31796 0.32375 0.33480 0.33935 0.34360 0.34722 0.34996 0.35528 0.35967 0.36181 0.36779 0.37764 0.37996 0.38478 0.39924 0.41604 0.42177 0.43449 0.43971 0.44904 0.45842 0.47357 0.47527 0.48729 0.49184 0.50460 0.50938 0.52369 0.53328 0.53805 0.54662 0.54964 0.57767 0.58606 0.59354 0.60033 0.61037 0.62211 0.63716 0.64286 0.65897 0.66510 0.67022 0.70508 0.71613 0.72256 0.73199 0.76080 0.77208 0.77577 0.78137 0.79448 0.80666 0.81560 0.84025 0.85454 0.86646 0.87751 0.88927 0.89670 0.92304 0.92776 0.94588 0.95928 0.96979 0.98259 0.98677 1.01949 1.04999 1.07430 1.09068 1.09917 1.11685 1.12533 1.14732 1.15138 1.16861 1.18248 1.20580 1.22044 1.24928 1.29193 1.35110 1.40038 1.44304 1.48629 1.64883 1.72256 5.03324 5.06601 5.08698 5.88723 5.89754 5.92969 7.29557 8.56119 22.20105 22.40168 22.46902 22.52910 22.54459 22.55292 22.57341 22.61010 22.62404 22.65649 22.67033 22.68369 22.69062 22.75236 22.76373 41.36196 41.40899 41.51341 41.54173 191.52201 217.41244 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 Cl S O O O O C C C C C C C C C C C C C C C H H H H H H H H H -0.184255 0.876862 -0.143951 -0.186416 -0.461542 -0.441029 0.286397 0.257519 -0.415703 0.292405 0.496207 -0.131094 0.259655 -0.188028 -0.395741 -0.386719 -0.360620 -0.359950 -0.777257 -0.219888 -0.221721 0.299426 0.257780 0.293726 0.289697 0.261178 0.286130 0.224045 0.247005 0.245881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O C C C C C C C C C C C C C C C -0.184255 0.876862 -0.143951 -0.186416 -0.461542 -0.441029 0.286397 0.257519 -0.415703 0.292405 0.496207 -0.131094 0.259655 -0.188028 -0.096315 -0.128938 -0.066894 -0.070252 -0.005904 0.027117 0.024160 0.00000 1.64260218e+00 1.55896181e+00 -1.80110521e-01 3.23377877e+02 -8.00280022e+00 2.47861394e+02 1.27655352e+01 4.38738915e+00 1.19423923e+02 -3.7952 -0.0018 0.0010 0.0016 2.4259 6.3398 32.0087 41.6705 53.9472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9452 41.6423 53.9425 86.5858 105.1513 118.1944 144.9058 153.1399 157.7718 181.9601 194.8295 230.4445 239.0073 251.0212 263.0811 278.3089 289.0815 329.8246 364.4854 375.4168 399.1715 412.9035 429.6894 434.6312 450.6987 474.2125 504.5356 541.3382 573.4263 633.9060 648.3725 665.7269 698.4042 715.8808 725.8327 738.3350 803.0020 827.4933 830.8760 834.3307 873.2077 914.5669 928.4424 941.2513 967.9084 994.9203 1005.9823 1016.0274 1021.7974 1042.2276 1044.5609 1075.3535 1094.5676 1163.2186 1175.0184 1192.3565 1216.7084 1257.7189 1289.3355 1303.0467 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