Gaussian 09 GINC-KIMIK2077 CBGUSER 000200670 EM64L-G09RevD.01 4-Nov-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 344.6674609999999 0 1 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10816.inp" -scrdir="/scratch/" chk=000200670.chk nprocshared=4 mem=3GB #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 000200670 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 35 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 1 2 2 2 2 3 4 4 4 5 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 12 6 7 10 11 4 5 8 9 14 19 20 17 18 12 13 15 16 21 15 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7246 1.4427 1.451 1.7211 1.754 1.8907 1.6689 1.6375 1.6422 1.3831 1.4524 1.4523 1.4806 1.4804 1.3942 1.4054 1.397 1.3926 1.1013 1.4016 1.4037 1.0903 1.0937 1.1018 1.105 1.1077 1.1088 1.1049 1.1016 1.1017 1.0982 1.0973 1.1018 1.0982 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 6 6 6 7 7 10 3 3 3 5 5 8 4 4 4 2 2 17 2 2 12 1 1 11 11 11 16 5 5 15 12 12 14 13 13 14 10 10 10 24 24 25 10 10 10 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 2 2 2 2 4 4 4 4 4 4 5 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 8 9 8 9 9 14 19 20 17 18 18 12 13 13 11 15 15 16 21 21 15 16 16 14 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.3076 107.4589 108.8201 106.6312 106.2733 105.2826 115.5707 119.0506 118.753 98.9115 100.0949 100.9259 118.7803 115.8458 115.1741 115.5489 115.9569 114.1816 125.0419 116.4346 118.4982 121.6359 116.3954 121.9664 121.5643 119.396 119.035 114.5785 123.0449 122.2204 117.7121 122.0627 120.2225 118.0006 120.4057 121.5668 114.2963 109.507 109.313 107.7893 109.2369 106.3954 109.5455 109.3302 114.3077 106.543 108.8801 107.9397 101.6604 111.8127 110.6976 110.0659 109.894 112.2142 101.749 111.5247 110.91 109.9832 109.8016 112.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 11 11 6 6 7 7 10 10 3 8 9 3 5 9 3 5 8 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 1 1 11 11 11 11 21 21 5 5 16 16 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 1 15 1 15 16 21 16 21 14 22 14 22 14 23 14 23 12 22 12 22 13 23 13 23 179.0804 -43.3865 47.5929 -174.874 -65.038 72.4951 31.544 -146.5959 163.7182 -14.4217 -83.3989 98.4612 -55.3292 176.3611 73.4882 -46.2638 79.6715 -178.1496 -57.323 175.9678 74.7454 133.7338 -50.7222 177.0253 59.6419 -66.2699 179.1047 61.8946 -64.1599 73.7365 -165.2297 -49.0326 -64.5468 56.4871 172.6841 43.9683 160.3744 -78.5202 -177.9244 -61.5183 59.5871 0.2781 179.7107 178.3828 -2.1846 -179.8491 0.9382 1.8838 -177.3289 -179.6272 -0.2205 0.9121 -179.6812 -0.3346 -178.477 178.8809 0.7384 176.309 -3.1091 0.7241 -178.694 -176.2109 1.9088 -1.0016 177.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 210 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 35 35 35 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= 13861 NPrTT= 66891 LenC2= 11367 LenP2D= 33731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00416 0.00530 0.00697 0.00862 0.01036 0.01247 0.01694 0.01848 0.02035 0.02050 0.02083 0.02099 0.02121 0.02146 0.02162 0.02400 0.02491 0.02692 0.03018 0.06900 0.06973 0.07694 0.07783 0.09418 0.10082 0.10163 0.10688 0.10710 0.10719 0.12156 0.12505 0.14779 0.15228 0.15547 0.15909 0.15975 0.15992 0.15998 0.15999 0.16000 0.16006 0.16010 0.16027 0.16054 0.16141 0.16218 0.16412 0.17045 0.17733 0.17893 0.19571 0.20378 0.20553 0.20970 0.21232 0.22765 0.23214 0.23704 0.24892 0.25010 0.25078 0.25554 0.26089 0.27506 0.31661 0.32558 0.32874 0.32940 0.33140 0.33207 0.33489 0.33500 0.33537 0.33575 0.33714 0.33877 0.33908 0.33975 0.34055 0.34414 0.34665 0.34851 0.35408 0.37947 0.38242 0.38899 0.41260 0.41787 0.43184 0.44307 0.45311 0.45597 0.45699 0.46906 0.49266 0.51819 0.68134 0.95757 RFO step: Lambda=-6.22839150D-08. 1 2 0.00152003 0.00000096 0.00000053 0.00000006 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 R33 R34 R35 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 A55 A56 A57 A58 A59 A60 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 3.43281 3.06269 3.07071 3.55042 3.66855 3.88675 3.31086 3.24488 3.25332 2.66980 2.80349 2.80884 2.79211 2.79099 2.65573 2.66219 2.66057 2.66060 2.07044 2.66836 2.67144 2.06477 2.06700 2.10286 2.08823 2.08403 2.08440 2.08988 2.09716 2.07775 2.08902 2.08450 2.07750 2.08863 2.08425 2.12158 1.86284 1.92252 1.81707 1.79210 1.94472 2.05996 2.06244 2.07194 1.72392 1.72754 1.75116 2.14281 2.08110 2.05851 1.94518 1.99288 2.04513 2.17996 1.99640 2.10601 2.13692 2.04954 2.09660 2.09588 2.06475 2.12227 2.02798 2.13110 2.12259 2.07328 2.11649 2.09341 2.07198 2.11584 2.09517 1.99013 1.86954 1.90808 1.89312 1.91970 1.87953 1.90073 1.86655 1.99014 1.88672 1.90859 1.90825 1.82452 1.93380 1.91744 1.92918 1.92717 1.92934 1.82322 1.93162 1.91854 1.92796 1.92799 1.93188 -2.91403 -0.54746 1.10507 -2.81155 -0.81452 1.55205 0.78371 -2.31461 3.06735 -0.03098 -1.28029 1.90457 -0.92144 3.11803 1.33754 -0.66959 1.57246 -2.95009 -0.90809 3.12405 1.36639 2.32338 -0.87627 2.85111 0.77268 -1.36418 2.98693 0.91179 -1.22757 1.35920 -2.82939 -0.79753 -0.98212 1.11247 -3.13885 0.57121 2.60615 -1.56550 2.89141 -1.35683 0.75471 0.05648 -3.10219 -3.13093 -0.00641 3.10177 -0.01428 0.00143 -3.11463 3.13122 -0.00881 0.00586 -3.13418 0.00390 -3.11581 3.11909 -0.00062 3.08337 -0.05976 -0.00047 3.13959 -3.08481 0.03517 -0.00440 3.11558 0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 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 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00021 -0.00011 -0.00067 -0.00011 -0.00019 -0.00009 0.00002 0.00002 -0.00004 -0.00008 -0.00008 -0.00006 -0.00014 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00010 -0.00019 -0.00007 -0.00006 0.00032 0.00007 -0.00001 0.00009 -0.00002 -0.00014 -0.00002 0.00011 0.00013 0.00014 0.00020 0.00039 0.00024 -0.00004 0.00007 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00007 -0.00006 0.00003 -0.00007 0.00005 0.00002 0.00004 0.00001 0.00009 -0.00003 -0.00012 0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00006 -0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00003 -0.00128 -0.00032 -0.00136 -0.00040 -0.00139 -0.00043 0.00051 0.00031 0.00054 0.00035 0.00056 0.00036 -0.00015 -0.00015 -0.00010 0.00051 0.00057 0.00042 -0.00059 -0.00062 -0.00057 -0.00006 0.00006 -0.00047 -0.00048 -0.00044 -0.00009 -0.00007 -0.00006 0.00009 0.00017 0.00023 -0.00097 -0.00090 -0.00083 -0.00072 -0.00058 -0.00069 0.00029 0.00043 0.00032 -0.00016 -0.00031 0.00005 -0.00010 0.00026 -0.00003 0.00007 -0.00022 -0.00009 -0.00005 0.00006 0.00010 0.00000 -0.00015 0.00030 0.00015 0.00013 0.00010 0.00002 -0.00002 -0.00017 -0.00002 -0.00004 0.00011 0.00008 0.00002 0.00010 -0.00027 0.00012 0.00004 0.00005 0.00004 0.00000 -0.00004 -0.00005 -0.00006 -0.00002 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00000 -0.00001 -0.00012 0.00003 0.00002 -0.00006 0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00012 0.00014 0.00006 -0.00005 -0.00001 -0.00005 -0.00002 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00005 0.00001 -0.00007 0.00004 0.00005 0.00002 0.00005 0.00000 -0.00010 -0.00001 0.00003 0.00007 0.00003 -0.00002 -0.00006 -0.00002 0.00000 0.00007 0.00005 0.00000 -0.00007 -0.00002 -0.00002 0.00002 0.00036 -0.00007 0.00027 0.00007 0.00041 0.00048 0.00048 0.00046 0.00046 0.00040 0.00040 0.00022 0.00026 0.00024 0.00041 0.00043 0.00041 -0.00034 -0.00036 -0.00039 0.00045 0.00024 -0.00086 -0.00085 -0.00085 -0.00044 -0.00042 -0.00043 0.00004 -0.00005 0.00004 -0.00030 -0.00039 -0.00030 -0.00035 -0.00043 -0.00035 -0.00005 -0.00013 -0.00005 -0.00012 -0.00001 -0.00012 -0.00001 -0.00015 0.00009 -0.00015 0.00009 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0.00079 0.00100 0.00081 0.00096 0.00076 0.00007 0.00010 0.00014 0.00092 0.00100 0.00083 -0.00093 -0.00098 -0.00096 0.00039 0.00030 -0.00133 -0.00133 -0.00129 -0.00053 -0.00049 -0.00049 0.00013 0.00011 0.00027 -0.00127 -0.00129 -0.00113 -0.00107 -0.00100 -0.00104 0.00024 0.00031 0.00026 -0.00028 -0.00032 -0.00007 -0.00011 0.00011 0.00006 -0.00008 -0.00013 0.00010 0.00002 0.00014 0.00005 0.00023 0.00016 0.00028 0.00021 -0.00007 0.00001 0.00002 0.00010 -0.00010 -0.00004 -0.00020 -0.00013 3.43297 3.06251 3.07070 3.54948 3.66857 3.88661 3.31082 3.24493 3.25334 2.66971 2.80335 2.80869 2.79203 2.79079 2.65568 2.66217 2.66053 2.66060 2.07044 2.66841 2.67144 2.06476 2.06700 2.10287 2.08821 2.08403 2.08440 2.08989 2.09717 2.07776 2.08903 2.08450 2.07751 2.08864 2.08425 2.12178 1.86279 1.92233 1.81699 1.79192 1.94507 2.06005 2.06236 2.07205 1.72393 1.72738 1.75115 2.14289 2.08120 2.05861 1.94539 1.99339 2.04551 2.17999 1.99642 2.10598 2.13688 2.04948 2.09670 2.09586 2.06474 2.12230 2.02797 2.13112 2.12258 2.07321 2.11655 2.09342 2.07201 2.11585 2.09512 1.99004 1.86966 1.90803 1.89308 1.91967 1.87963 1.90077 1.86665 1.99015 1.88672 1.90854 1.90816 1.82461 1.93388 1.91742 1.92910 1.92716 1.92927 1.82329 1.93171 1.91854 1.92785 1.92799 1.93183 -2.91529 -0.54742 1.10365 -2.81167 -0.81584 1.55202 0.78470 -2.31382 3.06836 -0.03017 -1.27933 1.90533 -0.92137 3.11813 1.33768 -0.66868 1.57346 -2.94927 -0.90902 3.12307 1.36543 2.32377 -0.87598 2.84978 0.77135 -1.36547 2.98641 0.91130 -1.22806 1.35933 -2.82928 -0.79725 -0.98340 1.11118 -3.13998 0.57014 2.60515 -1.56654 2.89165 -1.35653 0.75497 0.05620 -3.10250 -3.13100 -0.00651 3.10188 -0.01422 0.00135 -3.11476 3.13132 -0.00880 0.00600 -3.13413 0.00412 -3.11565 3.11937 -0.00041 3.08330 -0.05975 -0.00045 3.13969 -3.08491 0.03513 -0.00459 3.11545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.005933 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232659e-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 R33 R34 R35 1 2 2 2 2 3 4 4 4 5 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 12 6 7 10 11 4 5 8 9 14 19 20 17 18 12 13 15 16 21 15 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8166 1.6207 1.625 1.8788 1.9413 2.0568 1.752 1.7171 1.7216 1.4128 1.4835 1.4864 1.4775 1.4769 1.4054 1.4088 1.4079 1.4079 1.0956 1.412 1.4137 1.0926 1.0938 1.1128 1.105 1.1028 1.103 1.1059 1.1098 1.0995 1.1055 1.1031 1.0994 1.1053 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 6 6 6 7 7 10 3 3 3 5 5 8 4 4 4 2 2 17 2 2 12 1 1 11 11 11 16 5 5 15 12 12 14 13 13 14 10 10 10 24 24 25 10 10 10 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 2 2 2 2 4 4 4 4 4 4 5 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 8 9 8 9 9 14 19 20 17 18 18 12 13 13 11 15 15 16 21 21 15 16 16 14 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.5575 106.7328 110.1525 104.1105 102.6795 111.4244 118.0269 118.1691 118.7133 98.7732 98.9808 100.3342 122.774 119.2383 117.9438 111.4505 114.1839 117.1775 124.9026 114.3851 120.6657 122.4366 117.4301 120.1264 120.0848 118.3015 121.5969 116.195 122.1032 121.6157 118.7904 121.2659 119.9436 118.7156 121.2284 120.0441 114.0261 107.1166 109.3247 108.4677 109.991 107.6891 108.9037 106.9457 114.0264 108.1012 109.3539 109.3346 104.5373 110.7983 109.8612 110.5336 110.4185 110.5428 104.463 110.6735 109.9243 110.4637 110.4658 110.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 11 11 6 6 7 7 10 10 3 8 9 3 5 9 3 5 8 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 1 1 11 11 11 11 21 21 5 5 16 16 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 1 15 1 15 16 21 16 21 14 22 14 22 14 23 14 23 12 22 12 22 13 23 13 -166.9615 -31.3673 63.316 -161.0898 -46.6684 88.9258 44.9035 -132.6177 175.7463 -1.7749 -73.355 109.1238 -52.7946 178.6497 76.6354 -38.3649 90.0953 -169.0279 -52.0296 178.9949 78.2882 133.12 -50.2067 163.3564 44.2711 -78.1619 171.1386 52.2419 -70.3343 77.8764 -162.1124 -45.6948 -56.2716 63.7397 -179.8428 32.7279 149.3214 -89.6963 165.6656 -77.7408 43.2414 3.2358 -177.7422 -179.389 -0.367 177.7183 -0.8184 0.0817 -178.4551 179.4059 -0.505 0.3359 -179.5751 0.2232 -178.523 178.7106 -0.0356 176.6639 -3.424 -0.027 179.8851 -176.7464 2.0151 -0.2519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.306054 0.000000 6.489588 7.063838 0.000000 6.351832 6.945794 1.890746 0.000000 4.994672 5.919050 3.013952 1.668861 0.000000 2.901856 1.442669 8.013518 7.796043 6.556273 0.000000 4.674388 1.450969 7.534941 7.306413 6.429287 2.522314 0.000000 7.375109 8.342141 3.043564 1.637527 2.512621 9.056751 8.737075 0.000000 7.088254 7.004482 3.042875 1.642226 2.538259 7.982371 7.036922 2.529391 0.000000 3.811374 1.721078 7.061232 7.395737 6.611501 2.556028 2.548899 8.895913 7.621643 0.000000 2.727724 1.753989 5.519683 5.249003 4.166808 2.605839 2.570621 6.603417 5.424418 2.762237 0.000000 1.724629 2.797929 5.213961 4.919286 3.621406 3.103328 3.881136 6.094364 5.466279 3.559841 1.394189 0.000000 4.015478 2.691890 4.936523 4.505351 3.688643 3.796270 2.809187 5.931531 4.338524 3.603083 1.405372 2.405945 0.000000 3.960631 4.538564 3.457441 2.630684 1.383067 5.231790 5.082348 3.834154 3.138062 5.270535 2.787563 2.395217 2.396879 0.000000 2.658603 4.090956 4.244048 3.743246 2.343036 4.474327 4.990930 4.774466 4.507824 4.780637 2.440841 1.397009 2.805168 1.401563 0.000000 4.523775 4.012495 3.896876 3.171575 2.449572 4.984489 4.188019 4.564216 3.008697 4.810928 2.441988 2.800092 1.392593 1.403669 2.456122 0.000000 4.855510 2.711499 6.498875 7.044237 6.583890 3.892609 2.985378 8.637700 7.157954 1.480585 3.271523 4.205940 3.585192 5.321202 5.162021 4.658184 0.000000 3.286818 2.717382 7.136122 7.637859 6.799591 2.975521 3.891458 9.052901 8.159961 1.480419 3.360998 3.594908 4.450820 5.551023 4.764349 5.450793 2.485860 0.000000 7.467383 8.942663 3.409080 2.620051 3.170338 9.527388 9.532721 1.452406 3.897220 9.384166 7.200155 6.448792 6.767136 4.478843 5.071104 5.482381 9.218821 9.314564 0.000000 8.434157 8.149575 3.488344 2.614429 3.905248 9.230207 8.055694 3.131704 1.452331 8.631898 6.659700 6.802247 5.486557 4.524713 5.882671 4.258453 7.971347 9.221503 4.468278 0.000000 4.895252 2.794491 5.597798 5.209587 4.593763 4.056192 2.341454 6.662956 4.751487 3.671619 2.169665 3.404255 1.101334 3.396701 3.906263 2.154300 3.445012 4.803720 7.618873 5.719852 0.000000 2.811907 4.978302 4.441529 3.960927 2.545996 5.155901 5.987943 4.694824 4.998101 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3.896767 4.146727 5.066901 6.329617 5.451554 6.188313 2.521470 0.000000 7.884891 9.467857 3.595710 2.763677 3.466985 10.195622 9.983462 1.483542 4.051514 10.181928 7.533307 6.804756 7.105326 4.803336 5.416704 5.794139 9.681794 10.544180 0.000000 8.798032 8.547315 3.696751 2.751617 4.062967 9.687962 8.265608 3.333028 1.486373 9.451930 6.905557 7.076568 5.730510 4.753797 6.127120 4.490226 8.743839 10.412420 4.645597 0.000000 4.986849 2.845577 5.881475 5.394795 4.654089 4.155691 2.288550 6.906328 5.007138 4.074558 2.156062 3.423325 1.095627 3.435594 3.925379 2.190684 3.921282 5.299105 7.963341 5.986453 0.000000 2.892527 5.161057 4.758448 4.099353 2.601761 5.512413 6.225182 4.823429 5.179434 5.912657 3.435759 2.184691 3.923026 2.174369 1.092629 3.450661 5.956982 5.978042 5.027100 6.589173 5.017986 0.000000 5.740436 5.011894 4.067149 3.077196 2.723872 6.119982 4.821564 4.512246 2.468395 6.138768 3.439358 3.924823 2.185299 2.177892 3.452094 1.093811 5.732486 7.136467 5.725995 3.586409 2.549063 4.344519 0.000000 4.084609 3.193194 6.082053 6.711186 6.092323 4.474835 3.856444 8.281028 7.240808 2.181791 3.175925 3.623773 3.741454 4.883599 4.480889 4.581628 1.112784 2.839589 8.760989 8.179527 3.986511 5.174307 5.342458 0.000000 5.371683 3.726579 7.685006 8.390245 7.818051 4.893413 4.063465 10.004960 8.764307 2.089321 4.492786 5.160570 5.025655 6.564435 6.179996 6.070562 1.105041 2.784049 10.527658 9.597722 4.942188 6.897447 6.738213 1.799570 0.000000 5.168016 2.827938 6.833297 7.265403 6.715979 4.345814 2.687625 8.923691 7.374102 2.116063 3.387036 4.405418 3.551600 5.432840 5.343232 4.661425 1.102821 3.446661 9.651345 8.188532 3.268504 6.248911 5.212362 1.814827 1.782671 0.000000 3.326824 2.792472 9.056992 9.090532 7.844007 2.414960 4.168115 10.400441 9.582788 2.110340 4.007763 4.184663 5.279769 6.518035 5.550857 6.424856 3.430768 1.103017 10.833930 10.808340 5.534410 6.035388 7.409127 3.763530 3.805042 4.215031 0.000000 4.564601 3.711453 9.269703 9.671284 8.670970 3.922090 4.730420 11.104251 10.203490 2.087223 4.929015 5.231791 6.016576 7.357902 6.510867 7.164330 2.894401 1.105917 11.494816 11.290264 6.143066 7.018784 8.069937 3.368023 2.722943 3.831071 1.788212 0.000000 2.992296 3.350847 7.870951 8.228111 7.171566 3.648213 4.718862 9.562813 8.949815 2.178899 3.872063 3.788181 5.085805 5.941899 4.955439 6.016725 2.755519 1.109768 9.848501 10.115619 5.513319 5.337436 7.007742 2.623322 3.052454 3.784226 1.805427 1.807574 0.000000 8.878384 10.467291 4.528864 3.631030 4.378154 11.158987 10.943463 2.056373 4.641349 11.243567 8.527009 7.808114 8.051779 5.761931 6.408396 6.706380 10.756919 11.614128 1.099498 5.032763 8.879052 5.996185 6.548539 9.848439 11.611517 10.697809 11.875692 12.575677 10.925245 0.000000 8.047816 9.596060 3.041375 2.909562 3.886806 10.433496 10.109640 2.141868 4.340257 10.121497 7.697543 6.996073 7.280032 5.085039 5.667169 6.019411 9.488544 10.475355 1.105460 4.772370 8.116293 5.304874 5.959294 8.518412 10.254029 9.481811 10.868213 11.364514 9.733016 1.812069 0.000000 7.201110 9.114706 4.037762 3.155544 3.290018 9.700875 9.787323 2.128288 4.562943 9.836639 7.193812 6.302845 6.956399 4.552728 4.907391 5.730042 9.461650 10.070370 1.103071 5.407773 7.902665 4.339260 5.855148 8.528631 10.322729 9.533447 10.289052 11.040676 9.337547 1.808842 1.815104 0.000000 9.192528 8.569383 4.638214 3.638487 4.679445 9.712378 8.099791 4.259358 2.057702 9.577581 7.063274 7.413019 5.779058 5.184856 6.594612 4.663538 8.915940 10.640438 5.643067 1.099366 5.856443 7.172451 3.630436 8.475900 9.780571 8.252905 11.001003 11.508236 10.454012 5.990788 5.843326 6.352406 0.000000 8.902998 8.591654 3.202819 2.942196 4.433533 9.849515 8.298815 3.771862 2.142628 9.292126 7.005078 7.209490 5.852040 5.004479 6.322188 4.701926 8.433811 10.262978 4.890690 1.105253 6.073737 6.799665 3.858513 7.838596 9.201069 7.878581 10.763929 11.074182 9.937715 5.365276 4.763873 5.694387 1.811023 0.000000 9.459005 9.475832 4.118340 3.074118 4.468764 10.544405 9.270102 3.055549 2.131454 10.405520 7.761405 7.795985 6.651852 5.398270 6.723865 5.342620 9.721448 11.300555 4.275265 1.102937 6.982608 7.043492 4.505787 9.103145 10.581317 9.215388 11.670377 12.202487 10.946919 4.434580 4.474341 5.152143 1.809142 1.816422 0.000000 0.4696791 0.1068700 0.1008148 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= 252 252 252 252 252 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 66891 LenC2= 11039 LenP2D= 32294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.29D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2415.99352327535 -2415.94805422181 0.045469053539 -2416.49757925132 -0.549525029510 -2416.57297148504 -0.075392233714 -2416.71499464278 -0.142023157740 -2416.72076686623 -0.005772223451 -2416.72251380693 -0.001746940699 -2416.72285750140 -0.000343694473 -2416.72289515728 -0.000037655876 -2416.72289657155 -0.000001414272 -2416.72289285300 0.000003718545 -2416.72289451146 -0.000001658460 -2416.72289360557 0.000000905893 -2416.72289493870 -0.000001333135 -2416.72289496495 -0.000000026244 -2416.72289496676 -0.000000001807 -2416.72289496692 -0.000000000164 -2416.72289496689 0.000000000033 -2416.72289496689 0.000000000001 -2416.72289497 19 2.411236372484e+03 -1.038276618084e+04 3.219372770169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73224880e+00 1.45769058e-01 -1.61972354e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022520663 -0.040430270 -0.007897310 0.060948632 -0.005004984 -0.093739326 -0.014291468 0.014299578 -0.087354939 0.001006365 -0.006253230 0.032489386 -0.005235196 -0.015983477 0.016715473 -0.104781518 -0.140995807 0.060920213 -0.008894864 0.156775566 0.080663477 0.025475403 -0.008367424 0.011247018 -0.001676464 0.018317112 0.020312813 -0.006984982 0.006692322 -0.053347538 0.051125593 -0.001553703 0.004067239 0.014443297 0.007891920 -0.000064139 -0.003001561 0.014418772 0.000696298 -0.012457403 -0.010580968 0.004480539 0.000968142 0.006892131 0.002202429 0.003962220 0.005136669 0.002107929 -0.008056561 0.010716267 0.004973145 -0.013788652 -0.004523618 0.001949354 0.021574322 -0.012794366 0.006511162 0.003044899 0.021375388 0.014967394 -0.000956313 -0.004874976 -0.000528968 -0.000103736 -0.000778386 -0.000062805 0.000781245 -0.002509753 -0.000534775 0.006372961 -0.003176236 -0.000783447 -0.001714465 -0.003214841 0.001393720 0.001065650 -0.003114549 -0.000644845 0.003337628 0.003620423 -0.001078769 0.000175996 0.003560157 0.001292034 0.005817390 -0.000244536 -0.001318775 -0.000309908 -0.005686233 -0.004489774 -0.001689837 0.000263802 -0.004009849 -0.003052509 -0.002864450 -0.001348623 0.005236364 0.003778978 -0.003345524 0.000677223 0.000277454 -0.004577062 0.003502771 -0.001064729 -0.001863156 0.156775566 0.030915553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2416.82517952003 -2416.82519666448 -0.000017144450 -2416.82519089135 0.000005773126 -2416.82519735013 -0.000006458785 -2416.82519752678 -0.000000176644 -2416.82519756463 -0.000000037853 -2416.82519757386 -0.000000009224 -2416.82519757454 -0.000000000687 -2416.82519757468 -0.000000000143 -2416.82519757467 0.000000000016 -2416.82519757 10 2.408556270570e+03 -1.014114688360e+04 3.100808354658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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1.17449 0.81402 0.77774 0.31641 0.75116 0.94176 0.82579 -0.07320 -0.07067 0.15569 1.17434 0.81404 0.75275 0.53813 0.88934 0.93878 0.80098 0.04101 0.20185 0.21332 1.17435 0.81406 0.75271 0.54824 0.93118 0.90929 0.78808 0.07369 0.11581 0.22124 1.17426 0.81440 0.73465 0.69776 0.89564 0.90792 0.88237 0.16441 0.16973 0.16661 1.17427 0.81441 0.73568 0.69422 0.91514 0.83193 0.93903 0.18282 0.11668 0.20220 1.17439 0.81439 0.75187 0.67522 0.94505 0.80044 0.87662 0.18997 0.10535 0.14236 1.17439 0.81439 0.75167 0.67616 0.83620 0.80156 0.98330 0.12930 0.11450 0.19229 0.50126 0.18967 0.50543 0.20542 0.50578 0.19817 0.50801 0.27277 0.50639 0.24351 0.50736 0.22279 0.50303 0.21333 0.50667 0.24572 0.50962 0.27610 0.51083 0.23896 0.50728 0.24997 0.51152 0.24292 0.51071 0.23815 0.50824 0.24951 0.51099 0.23961 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 33 34 35 Cl S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.003235 0.985961 -0.208944 0.876696 -0.492869 -0.516343 -0.535458 -0.456055 -0.472368 -0.247043 -0.026120 -0.114573 -0.180048 0.386815 -0.364540 -0.328647 -0.607741 -0.606372 -0.475646 -0.473757 0.309068 0.289144 0.296049 0.219217 0.250103 0.269855 0.283644 0.247615 0.214282 0.250215 0.242750 0.245564 0.251140 0.242247 0.249396 0.00000 2.67562900e+00 -1.75527268e-01 -1.72578883e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8008 -0.4461 -4.3865 8.1050 -141.5598 -140.3907 -153.3179 5.2283 20.3251 3.7317 3.5297 4.6988 -8.2285 5.2283 20.3251 3.7317 196.6888 5.5156 65.1797 66.8544 -27.1982 -76.2966 -41.3267 10.4832 17.0062 36.9302 -10114.9603 -1705.8521 -1213.8400 69.4835 367.8021 55.9439 -48.5546 111.6477 -80.4430 -1898.0272 -2040.4754 -493.8798 86.9549 63.5210 -15.6674 0 -2416.8251976 6.898E-9 2.594E-5 2.6242439,3.4934148,-6.1176587,3.8870863,15.1112326,2.7744485 C01 [X(C10H15Cl1N1O5P1S2)] 2.675629 -0.1755273 -1.7257888 @ -0.000025215 -0.000031695 -0.000008757 -0.000094589 -0.000048352 -0.000037838 0.000002439 -0.000010915 0.000017159 0.000000194 0.000040646 -0.000035127 -0.000057129 0.000000664 0.000014961 0.000044079 0.000050810 -0.000035190 0.000017206 0.000028272 -0.000005257 0.000015528 -0.000041601 -0.000016436 0.000028391 0.000016605 -0.000006755 0.000015765 -0.000051392 0.000036401 0.000009377 -0.000048040 0.000001478 0.000053123 0.000090893 0.000032315 0.000004850 0.000005081 0.000005692 0.000064812 0.000013375 0.000001269 -0.000027365 -0.000045114 -0.000014709 -0.000022121 -0.000005470 -0.000006237 -0.000012743 0.000024554 0.000021128 0.000016083 0.000045911 0.000015858 -0.000023655 0.000037363 0.000034379 -0.000033876 -0.000054342 0.000013377 -0.000000180 0.000003605 -0.000004679 0.000000138 0.000005766 0.000003216 0.000001458 -0.000001155 0.000004532 0.000003367 -0.000001323 -0.000003435 0.000008729 -0.000009879 -0.000011602 0.000000606 -0.000005043 0.000001714 -0.000001350 -0.000005396 -0.000000519 -0.000001553 -0.000005027 -0.000002853 -0.000007970 -0.000004764 -0.000003371 0.000007823 -0.000003258 -0.000007031 0.000003444 -0.000009463 -0.000002216 0.000002981 -0.000001491 0.000004574 0.000000019 0.000011032 -0.000005638 0.000008729 0.000006859 -0.000001177 -0.000001396 0.000002281 0.000000775 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000200670 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H15ClNO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.6674609999999 0 1 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4140.inp" -scrdir="/scratch/" chk=000200670-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 000200670 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 35 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000309 0.000078 0.091745 0.028929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.894158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.9570099170 262 588 262 93 93 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 35 35 35 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 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492093 0.000000 6.901143 7.556688 0.000000 6.612042 7.293710 2.056782 0.000000 5.153654 6.139691 3.269019 1.752033 0.000000 3.346595 1.620708 8.727568 8.266908 6.880755 0.000000 5.025578 1.624951 7.833845 7.538532 6.609850 2.832621 0.000000 7.618828 8.712373 3.242426 1.717115 2.633595 9.512113 9.039573 0.000000 7.414001 7.388146 3.255227 1.721583 2.641054 8.420296 7.285531 2.640631 0.000000 3.925804 1.878803 7.870855 8.080558 7.119685 2.812465 2.767481 9.589084 8.391563 0.000000 2.830811 1.941312 5.837070 5.412760 4.203761 2.926313 2.791771 6.786379 5.646590 3.156446 0.000000 1.816562 2.977549 5.563607 5.103854 3.690119 3.474802 4.136305 6.279882 5.707924 3.874162 1.405352 0.000000 4.139232 2.830477 5.233144 4.676685 3.738801 4.012411 2.895774 6.146359 4.570942 4.058912 1.408771 2.445235 0.000000 4.083584 4.729229 3.772583 2.783069 1.412796 5.530782 5.248730 4.005363 3.335905 5.742319 2.793415 2.427129 2.427609 0.000000 2.763781 4.275347 4.580935 3.903132 2.398136 4.816785 5.209785 4.934732 4.712391 5.159872 2.437909 1.407913 2.830527 1.412034 0.000000 4.647187 4.173539 4.174238 3.321706 2.473311 5.220164 4.282747 4.762795 3.228232 5.303234 2.440377 2.831326 1.407931 1.413665 2.466804 0.000000 4.548904 2.782679 6.985517 7.495566 6.827065 4.097114 3.217768 9.098341 7.831449 1.477523 3.395894 4.139105 3.941925 5.533523 5.174515 5.020298 0.000000 3.524437 2.825729 8.477100 8.731971 7.650215 3.059156 4.075595 10.128333 9.265977 1.476926 3.896767 4.146727 5.066901 6.329617 5.451554 6.188314 2.521470 0.000000 7.884891 9.467857 3.595709 2.763677 3.466985 10.195622 9.983462 1.483542 4.051513 10.181927 7.533306 6.804756 7.105325 4.803336 5.416704 5.794139 9.681794 10.544179 0.000000 8.798032 8.547315 3.696751 2.751616 4.062967 9.687962 8.265608 3.333028 1.486373 9.451930 6.905558 7.076569 5.730509 4.753797 6.127119 4.490225 8.743839 10.412420 4.645597 0.000000 4.986849 2.845577 5.881475 5.394795 4.654088 4.155691 2.288550 6.906329 5.007138 4.074558 2.156062 3.423326 1.095627 3.435594 3.925379 2.190684 3.921282 5.299105 7.963341 5.986453 0.000000 2.892527 5.161057 4.758449 4.099354 2.601762 5.512413 6.225183 4.823429 5.179434 5.912657 3.435759 2.184691 3.923026 2.174369 1.092630 3.450661 5.956982 5.978042 5.027100 6.589173 5.017986 0.000000 5.740436 5.011894 4.067149 3.077196 2.723872 6.119982 4.821564 4.512246 2.468395 6.138769 3.439359 3.924823 2.185299 2.177892 3.452094 1.093811 5.732487 7.136467 5.725994 3.586409 2.549063 4.344520 0.000000 4.084609 3.193195 6.082053 6.711186 6.092322 4.474836 3.856445 8.281028 7.240808 2.181792 3.175925 3.623774 3.741454 4.883599 4.480889 4.581629 1.112784 2.839589 8.760989 8.179527 3.986511 5.174308 5.342458 0.000000 5.371683 3.726579 7.685007 8.390245 7.818050 4.893413 4.063466 10.004960 8.764308 2.089322 4.492787 5.160570 5.025655 6.564435 6.179996 6.070563 1.105041 2.784049 10.527657 9.597723 4.942188 6.897447 6.738214 1.799570 0.000000 5.168016 2.827938 6.833298 7.265403 6.715979 4.345814 2.687625 8.923691 7.374102 2.116063 3.387037 4.405418 3.551600 5.432841 5.343232 4.661426 1.102822 3.446661 9.651345 8.188532 3.268504 6.248912 5.212362 1.814827 1.782672 0.000000 3.326824 2.792472 9.056993 9.090531 7.844007 2.414961 4.168115 10.400441 9.582788 2.110339 4.007762 4.184663 5.279769 6.518035 5.550857 6.424856 3.430768 1.103018 10.833929 10.808340 5.534409 6.035388 7.409127 3.763530 3.805041 4.215031 0.000000 4.564602 3.711454 9.269703 9.671284 8.670970 3.922091 4.730421 11.104252 10.203490 2.087223 4.929015 5.231791 6.016576 7.357902 6.510867 7.164330 2.894400 1.105917 11.494816 11.290264 6.143066 7.018784 8.069937 3.368023 2.722942 3.831071 1.788213 0.000000 2.992296 3.350848 7.870951 8.228111 7.171566 3.648214 4.718863 9.562813 8.949815 2.178899 3.872063 3.788181 5.085805 5.941899 4.955439 6.016726 2.755519 1.109768 9.848500 10.115619 5.513318 5.337436 7.007742 2.623323 3.052454 3.784227 1.805427 1.807575 0.000000 8.878384 10.467291 4.528863 3.631030 4.378154 11.158987 10.943462 2.056372 4.641349 11.243567 8.527008 7.808114 8.051779 5.761931 6.408396 6.706379 10.756918 11.614127 1.099499 5.032763 8.879052 5.996185 6.548539 9.848439 11.611517 10.697809 11.875691 12.575676 10.925244 0.000000 8.047816 9.596060 3.041375 2.909562 3.886806 10.433495 10.109640 2.141868 4.340257 10.121497 7.697543 6.996073 7.280032 5.085039 5.667169 6.019411 9.488543 10.475354 1.105460 4.772370 8.116293 5.304874 5.959294 8.518412 10.254029 9.481811 10.868213 11.364513 9.733016 1.812070 0.000000 7.201110 9.114707 4.037762 3.155545 3.290019 9.700875 9.787323 2.128288 4.562943 9.836639 7.193813 6.302845 6.956399 4.552728 4.907391 5.730042 9.461650 10.070370 1.103072 5.407773 7.902665 4.339260 5.855148 8.528631 10.322729 9.533447 10.289053 11.040676 9.337546 1.808842 1.815104 0.000000 9.192528 8.569383 4.638213 3.638486 4.679444 9.712378 8.099791 4.259358 2.057702 9.577581 7.063274 7.413019 5.779058 5.184856 6.594611 4.663538 8.915940 10.640438 5.643066 1.099365 5.856443 7.172452 3.630436 8.475900 9.780572 8.252905 11.001003 11.508236 10.454012 5.990787 5.843326 6.352406 0.000000 8.902998 8.591655 3.202818 2.942196 4.433533 9.849515 8.298815 3.771862 2.142629 9.292127 7.005078 7.209491 5.852040 5.004480 6.322188 4.701927 8.433811 10.262978 4.890689 1.105253 6.073738 6.799665 3.858513 7.838596 9.201070 7.878581 10.763929 11.074182 9.937715 5.365276 4.763873 5.694387 1.811023 0.000000 9.459005 9.475833 4.118340 3.074118 4.468764 10.544405 9.270103 3.055549 2.131455 10.405521 7.761405 7.795985 6.651852 5.398270 6.723865 5.342620 9.721449 11.300556 4.275264 1.102938 6.982609 7.043493 4.505787 9.103145 10.581318 9.215388 11.670377 12.202487 10.946919 4.434579 4.474340 5.152143 1.809142 1.816423 0.000000 C10H15ClNO5PS2 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 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,16,13,15,14,12,11,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s1s11;s11;s5;s12s14;s13s14;s10;s10;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4696790 0.1068700 0.1008148 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= 13861 NPrTT= 66891 LenC2= 11039 LenP2D= 32294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.29D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2416.02274725685 -2414.79429253996 1.228454716886 -2415.56578203417 -0.771489494204 -2415.47233881168 0.093443222489 -2416.77222928984 -1.299890478163 -2416.71211263307 0.060116656777 -2416.73321875589 -0.021106122827 -2416.82174439613 -0.088525640235 -2416.82465929271 -0.002914896585 -2416.82496316128 -0.000303868566 -2416.82499760585 -0.000034444574 -2416.82500464838 -0.000007042526 -2416.82500676403 -0.000002115655 -2416.82520460651 -0.000197842474 -2416.82520376682 0.000000839694 -2416.82520517257 -0.000001405759 -2416.82520584960 -0.000000677027 -2416.82520596583 -0.000000116225 -2416.82520597938 -0.000000013557 -2416.82520598193 -0.000000002542 -2416.82520598199 -0.000000000063 -2416.82520598208 -0.000000000089 -2416.82520598212 -0.000000000043 -2416.82520598 23 2.408556192664e+03 -1.014114636410e+04 3.100807955537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628043. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.09D+02 6.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.63D+02 2.51D+00. 105 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.91D+00 1.31D-01. 105 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.70D-03 4.00D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.77D-07 8.35D-05. 14 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.27D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 6.53D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.100 -5.809 197.331 -11.734 2.648 172.934 465.660 -27.785 432.669 -28.216 -2.550 403.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2873.500S Sat Nov 4 22:54:51 2017 -100.72847 -88.30143 -88.08889 -76.53902 -18.83347 -18.82520 -18.82433 -18.76866 -18.76450 -14.04489 -10.00883 -10.00515 -9.97298 -9.97220 -9.97212 -9.94921 -9.94785 -9.94106 -9.93801 -9.92970 -9.20743 -7.89204 -7.68946 -7.03355 -7.01942 -7.01876 -6.50785 -5.91195 -5.90987 -5.90962 -5.71593 -5.70207 -5.70184 -4.72428 -4.72383 -4.72379 -1.01306 -0.97801 -0.97504 -0.95990 -0.88399 -0.84921 -0.84123 -0.78963 -0.73498 -0.71054 -0.70300 -0.66619 -0.66486 -0.65299 -0.64880 -0.59876 -0.59121 -0.56065 -0.53925 -0.50604 -0.48996 -0.48483 -0.46701 -0.45766 -0.44197 -0.43166 -0.43075 -0.42767 -0.42404 -0.42172 -0.41610 -0.41413 -0.41320 -0.39570 -0.39144 -0.38736 -0.37075 -0.36721 -0.36353 -0.35633 -0.34721 -0.32858 -0.31983 -0.31382 -0.30540 -0.29404 -0.28623 -0.28244 -0.26363 -0.25638 -0.25015 -0.24518 -0.24229 -0.23960 -0.23826 -0.23544 -0.20907 -0.10849 -0.10060 -0.08322 -0.07716 -0.04904 -0.04030 -0.03695 -0.01999 -0.00413 0.00637 0.01161 0.04922 0.06614 0.07309 0.07582 0.09028 0.09641 0.09947 0.10492 0.10716 0.12807 0.13909 0.14425 0.14647 0.15031 0.15511 0.15655 0.16208 0.16574 0.17201 0.17656 0.18034 0.19231 0.19568 0.21153 0.21186 0.22106 0.22949 0.23515 0.23714 0.24802 0.26463 0.27173 0.27625 0.28659 0.28917 0.29308 0.30852 0.31416 0.32408 0.33353 0.33860 0.34679 0.35338 0.36149 0.37283 0.37763 0.38827 0.38891 0.40348 0.42164 0.44212 0.45318 0.45917 0.47030 0.47981 0.49236 0.50519 0.51639 0.51945 0.53499 0.55069 0.55331 0.56144 0.57828 0.58430 0.59212 0.60285 0.60579 0.61828 0.62917 0.63179 0.64488 0.66487 0.69002 0.71316 0.72045 0.72297 0.74422 0.76033 0.77004 0.77511 0.78953 0.79880 0.81488 0.82089 0.83617 0.84385 0.86952 0.88298 0.88790 0.90952 0.91400 0.92654 0.93398 0.95099 0.95973 0.97423 0.97786 0.99908 1.01863 1.02782 1.04102 1.05486 1.06804 1.06989 1.08641 1.09271 1.09929 1.11892 1.13124 1.14424 1.19645 1.20023 1.26593 1.29044 1.33398 1.40066 1.44644 1.48663 1.55887 1.60000 1.73550 4.54232 4.67002 4.67824 5.07405 5.09901 5.10724 5.11548 5.14118 5.17505 5.87042 5.88835 5.94271 6.19584 7.26022 7.36623 8.83038 22.22944 22.46326 22.47237 22.48978 22.49749 22.54039 22.56841 22.62135 22.66472 22.75009 31.44053 41.39869 41.43118 41.44816 41.45959 41.52983 166.55516 191.44700 191.60804 217.73443 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 33 34 35 Cl S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.003249 0.986129 -0.208968 0.876747 -0.492937 -0.516349 -0.535467 -0.456080 -0.472359 -0.247005 -0.026264 -0.114340 -0.180219 0.386891 -0.364550 -0.328768 -0.607713 -0.606507 -0.475439 -0.473836 0.309048 0.289155 0.296069 0.219225 0.250099 0.269837 0.283664 0.247634 0.214311 0.250187 0.242717 0.245514 0.251141 0.242263 0.249417 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 Cl S S P O O O O O N C C C C C C C C C C -0.003249 0.986129 -0.208968 0.876747 -0.492937 -0.516349 -0.535467 -0.456080 -0.472359 -0.247005 -0.026264 -0.114340 0.128829 0.386891 -0.075395 -0.032698 0.131448 0.139103 0.262979 0.268986 0.00000 2.66796538e+00 5.33780137e-01 1.66259789e+00 2.94099808e+02 -5.80901371e+00 1.97330840e+02 -1.17343563e+01 2.64752067e+00 1.72933851e+02 -6.7347 0.0022 0.0026 0.0026 4.4964 10.0811 12.6629 19.6232 25.7535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8402 19.3088 25.5555 37.6694 50.0658 52.8084 76.9530 84.8340 103.7481 109.9568 123.3286 129.4419 134.5953 155.5213 167.5157 168.8156 185.9188 203.2841 217.5458 222.3586 229.4318 234.7143 241.7658 263.7291 288.3918 292.0313 330.1379 356.1429 375.1912 385.6981 392.8318 410.6146 429.3237 451.2120 454.5108 491.2550 499.1785 546.6950 597.1264 658.5638 687.3845 694.8288 698.4876 705.6422 811.4984 849.9133 861.7428 867.5528 883.9407 954.1902 955.4568 970.5070 982.9948 985.9959 1022.7810 1072.9319 1080.2690 1104.1727 1112.4268 1113.4254 1131.1514 1134.0443 1143.3068 1177.1131 1182.6552 1214.7376 1241.1292 1369.0536 1385.9577 1409.6520 1421.0389 1422.0898 1425.6727 1436.1228 1454.7333 1457.1092 1457.8137 1460.2235 1468.3799 1470.3114 1471.1047 1473.2088 1571.6889 1578.3468 2925.6002 2948.3695 2987.8289 2989.8078 3043.0303 3044.5125 3094.2643 3095.3506 3096.7331 3097.7778 3136.8778 3139.6904 3146.3658 3173.0390 3185.9892 5.3981 4.0828 5.4859 4.9883 4.0282 3.7206 3.5364 5.2774 1.1799 4.8803 2.2012 1.5623 5.8482 5.5194 5.4891 8.3919 3.4833 3.1057 2.0199 1.9907 1.9296 2.8903 6.9091 6.1516 5.7827 5.6245 8.0852 5.4085 5.7162 5.7883 3.8785 10.2205 6.4373 7.0460 4.4263 7.4331 7.1599 9.2001 5.4944 8.2775 10.2217 12.0961 6.4661 4.9453 15.8923 1.3212 4.2273 7.4524 1.5764 11.5175 15.9176 10.9814 3.5592 1.5906 1.4073 2.0174 1.2331 1.3531 1.2415 1.2404 1.2974 1.2978 1.3655 3.1415 4.9297 1.7494 1.4871 4.6548 5.3025 1.1268 1.1372 1.1304 1.1194 2.4497 1.0477 1.0511 1.0509 1.0512 1.0512 1.0516 1.0435 1.0578 8.5537 6.6168 1.0452 1.0377 1.0303 1.0301 1.0880 1.0968 1.0978 1.1046 1.0996 1.1050 1.1037 1.1038 1.0896 1.0959 1.0933 0.0004 0.0009 0.0021 0.0042 0.0059 0.0061 0.0123 0.0224 0.0075 0.0348 0.0197 0.0154 0.0624 0.0787 0.0908 0.1409 0.0709 0.0756 0.0563 0.0580 0.0598 0.0938 0.2379 0.2521 0.2834 0.2826 0.5192 0.4042 0.4741 0.5073 0.3526 1.0153 0.6991 0.8452 0.5387 1.0569 1.0512 1.6201 1.1543 2.1152 2.8456 3.4407 1.8587 1.4508 6.1661 0.5623 1.8496 3.3047 0.7257 6.1784 8.5615 6.0940 2.0263 0.9111 0.8674 1.3683 0.8478 0.9720 0.9052 0.9060 0.9780 0.9834 1.0517 2.5646 4.0624 1.5209 1.3497 5.1403 6.0011 1.3192 1.3530 1.3469 1.3405 2.9768 1.3063 1.3148 1.3159 1.3206 1.3355 1.3394 1.3306 1.3527 12.4491 9.7118 5.2709 5.3147 5.4189 5.4255 5.9360 5.9896 6.1927 6.2353 6.2128 6.2476 6.3989 6.4108 6.3555 6.5007 6.5388 1.2738 0.9305 1.0009 1.7206 1.3130 4.9240 4.6741 2.5214 0.0938 3.3062 2.2344 1.6498 0.4807 0.8474 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