Gaussian 09 GINC-KIMIK2070 CBGUSER 000184549 EM64L-G09RevD.01 13-Oct-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 257.65519999999987 0 1 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20843.inp" -scrdir="/scratch/" chk=000184549.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 000184549 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 14 14 15 15 16 17 16 6 12 13 7 13 19 9 13 26 9 10 11 18 9 12 14 20 21 22 23 24 25 15 16 27 17 28 17 29 1.7242 1.7336 1.7475 1.2094 1.5008 1.4091 1.0176 1.4085 1.4476 1.0185 1.3227 1.5302 1.531 1.1262 1.4859 1.4142 1.3995 1.0971 1.0953 1.0978 1.0999 1.0961 1.0943 1.3958 1.3929 1.0886 1.3929 1.0897 1.4079 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 13 9 9 13 2 4 4 4 10 10 11 9 9 12 5 5 6 7 7 7 20 20 21 7 7 7 23 23 24 2 2 8 3 3 4 8 8 16 12 12 17 1 1 14 15 15 16 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 19 19 13 26 26 9 10 11 18 11 18 18 12 14 14 6 8 8 20 21 22 21 22 22 23 24 25 24 25 25 8 15 15 4 5 5 16 27 27 17 28 28 14 17 17 16 29 29 94.5046 117.9661 115.3872 119.6643 122.6948 116.9489 120.0044 110.0947 107.8948 110.7567 107.1021 111.8471 109.8661 109.2546 110.1884 129.7748 120.0334 123.2178 120.7655 115.9404 110.5416 112.6664 111.4525 107.1047 107.2472 107.5682 111.0492 111.0901 112.7834 106.8587 107.4678 107.3086 109.2477 128.8195 121.9304 124.4275 123.0174 112.2977 117.353 121.6212 121.0232 118.1697 121.05 120.7802 118.7402 118.356 122.9039 119.607 120.5731 119.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 13 13 13 19 19 19 7 7 19 19 13 13 26 26 9 9 26 26 2 2 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 12 12 14 14 9 9 14 14 9 9 12 12 2 2 8 8 8 8 27 27 12 12 28 28 1 1 14 14 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 12 12 7 7 7 7 7 7 13 13 13 13 9 9 9 9 13 13 13 13 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 8 15 10 11 18 10 11 18 3 5 3 5 6 8 6 8 3 4 3 4 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 6 5 6 2 15 2 15 16 27 16 27 17 28 17 28 1 17 1 17 16 29 16 29 15 29 15 29 1.5019 -1.0951 179.4806 -155.9927 81.2849 -37.7657 53.2897 -69.4326 171.5167 10.9116 -174.779 160.3457 -25.345 -29.7016 153.6047 157.1194 -19.5743 -29.6168 155.9809 143.361 -31.0414 -178.3453 -1.5044 174.1723 -66.0349 54.9999 -63.7757 56.0171 177.0519 57.733 177.5259 -61.4393 -60.4106 -179.1929 60.2862 179.1933 60.411 -60.1099 57.3326 -61.4497 178.0294 177.6232 0.6989 -3.0716 -179.9959 0.4519 179.9234 -178.9312 0.5403 -179.8396 -0.4132 -0.5929 178.8335 179.2316 -0.6853 -0.128 179.9551 -179.7891 0.2733 0.7808 -179.1568 -0.2005 179.9699 179.7166 -0.1129 -179.8093 0.0215 0.1285 179.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7570 LenP2D= 23974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.43D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00356 0.00365 0.00416 0.00751 0.01042 0.01314 0.01455 0.01536 0.01696 0.01840 0.02042 0.02082 0.02097 0.02106 0.02140 0.02161 0.02278 0.03467 0.03868 0.04628 0.05203 0.05483 0.05569 0.05630 0.05655 0.05973 0.14481 0.15297 0.15754 0.15856 0.16000 0.16000 0.16004 0.16008 0.16030 0.16052 0.16153 0.17034 0.17474 0.17973 0.21340 0.22450 0.22658 0.22791 0.24404 0.24654 0.25005 0.25172 0.25530 0.26087 0.27541 0.29345 0.29577 0.31230 0.31292 0.32330 0.32872 0.33719 0.33949 0.34022 0.34158 0.34268 0.34572 0.34725 0.34823 0.35069 0.35544 0.38680 0.39792 0.42522 0.44100 0.44533 0.44596 0.44713 0.45492 0.46295 0.47510 0.49438 0.60101 1.00767 RFO step: Lambda=-7.98533361D-08. 1 2 3 0.00287423 0.00000362 0.00000000 0.00000211 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.44540 3.44544 3.41825 2.37659 2.80267 2.62891 1.93264 2.65153 2.70880 1.93032 2.54037 2.91244 2.92380 2.08851 2.77369 2.69488 2.68060 2.08625 2.09393 2.08703 2.08443 2.08900 2.09122 2.66795 2.64786 2.06862 2.66393 2.06733 2.67960 2.06660 1.61184 2.11027 2.04881 2.08812 2.18861 2.03767 2.05243 1.89661 1.90773 1.94090 1.84644 1.96236 1.91475 1.88790 1.94191 2.24834 2.09288 2.10669 2.11598 2.05993 1.92192 1.94058 1.94088 1.87377 1.89078 1.89390 1.92075 1.92761 1.93710 1.89081 1.89951 1.88699 1.91359 2.25186 2.11747 2.16740 2.16285 1.95171 2.05867 2.12438 2.09989 2.07168 2.11889 2.09261 2.07586 2.06798 2.13932 2.08617 2.10363 2.09336 0.03584 -0.03440 3.13213 -2.68862 1.41769 -0.62808 0.73897 -1.43790 2.79951 -0.01579 3.07432 2.83344 -0.35963 -0.57577 2.60346 2.67029 -0.43367 -0.36438 2.82853 2.67195 -0.41832 -3.13426 -0.02912 3.10709 -1.10149 1.01105 -1.01179 1.06281 -3.10783 1.08981 -3.11877 -1.00622 -0.98554 -3.07237 1.11822 -3.13133 1.06502 -1.02757 1.03482 -1.05201 3.13858 3.10828 0.00334 -0.04412 3.13413 0.02459 -3.13968 -3.10729 0.01162 3.13499 -0.03025 -0.01822 3.09973 3.11833 -0.02356 0.00423 -3.13766 -3.13989 0.00971 0.02500 -3.10858 -0.01285 3.13608 3.12903 -0.00523 -3.12763 0.00667 0.00599 3.14029 0.00001 -0.00006 0.00000 -0.00011 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -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 0.00001 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 0.00000 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 -0.00014 -0.00079 0.00028 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00012 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00011 -0.00002 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00004 -0.00023 -0.00031 0.00029 0.00000 0.00032 -0.00006 -0.00001 0.00000 -0.00004 0.00003 0.00008 0.00008 -0.00013 0.00005 -0.00014 0.00035 -0.00022 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00000 -0.00003 -0.00016 0.00013 0.00003 0.00004 0.00003 -0.00008 -0.00009 -0.00011 0.00020 -0.00003 0.00002 0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00001 0.00016 0.00026 0.00017 0.00149 0.00159 0.00149 0.00038 0.00016 -0.00095 -0.00116 -0.00241 -0.00236 -0.00220 -0.00215 -0.00118 -0.00097 -0.00138 -0.00117 -0.00004 -0.00007 -0.00003 0.00003 0.00002 -0.00011 -0.00006 -0.00007 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00003 0.00011 0.00012 0.00014 0.00004 0.00006 0.00008 0.00004 0.00008 -0.00002 0.00002 -0.00006 -0.00003 -0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00006 0.00003 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00006 0.00002 0.00003 0.00015 0.00004 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00006 0.00012 -0.00001 0.00001 -0.00012 0.00004 0.00007 -0.00011 0.00013 0.00003 -0.00004 -0.00002 0.00001 -0.00012 0.00002 0.00002 -0.00004 -0.00022 0.00013 0.00007 0.00005 0.00000 0.00004 -0.00003 0.00000 -0.00006 0.00002 0.00004 0.00001 -0.00003 -0.00004 0.00001 -0.00004 -0.00006 0.00010 0.00002 -0.00009 0.00008 -0.00007 0.00000 0.00007 -0.00005 0.00003 0.00002 -0.00007 -0.00006 0.00012 -0.00007 0.00004 0.00003 0.00008 -0.00001 -0.00003 0.00048 0.00039 0.00053 -0.00001 -0.00010 0.00005 -0.00035 -0.00023 0.00014 0.00026 -0.00151 -0.00133 -0.00141 -0.00123 0.00020 0.00007 0.00009 -0.00003 0.00004 -0.00014 0.00044 0.00043 0.00038 0.00056 0.00055 0.00050 0.00041 0.00040 0.00035 0.00019 0.00019 0.00015 0.00001 0.00002 -0.00003 0.00009 0.00009 0.00005 -0.00005 0.00013 -0.00009 0.00010 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00076 0.00029 -0.00002 -0.00005 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00014 -0.00007 0.00006 0.00000 -0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00013 -0.00004 -0.00006 0.00007 -0.00001 -0.00006 -0.00003 0.00003 0.00006 -0.00005 -0.00022 -0.00043 0.00032 0.00007 0.00021 0.00006 0.00002 -0.00003 -0.00006 0.00004 -0.00003 0.00010 -0.00011 0.00001 -0.00035 0.00049 -0.00014 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00006 -0.00002 -0.00005 -0.00002 -0.00020 0.00007 0.00013 0.00006 -0.00006 0.00000 -0.00016 -0.00011 0.00027 -0.00008 0.00004 0.00004 -0.00006 -0.00012 0.00017 -0.00006 0.00001 0.00005 0.00011 0.00002 -0.00004 0.00064 0.00065 0.00070 0.00148 0.00149 0.00154 0.00003 -0.00006 -0.00080 -0.00089 -0.00392 -0.00369 -0.00361 -0.00338 -0.00098 -0.00090 -0.00128 -0.00120 0.00001 -0.00020 0.00041 0.00046 0.00040 0.00045 0.00050 0.00044 0.00040 0.00045 0.00039 0.00018 0.00020 0.00017 0.00012 0.00014 0.00011 0.00013 0.00015 0.00012 -0.00002 0.00021 -0.00011 0.00012 -0.00012 -0.00007 -0.00004 0.00001 0.00010 -0.00001 0.00000 -0.00011 0.00005 0.00002 0.00000 -0.00004 -0.00006 -0.00002 0.00005 0.00009 -0.00002 -0.00003 0.00002 0.00001 0.00007 0.00009 0.00003 0.00004 3.44541 3.44468 3.41853 2.37656 2.80262 2.62893 1.93262 2.65158 2.70879 1.93032 2.54036 2.91248 2.92381 2.08852 2.77355 2.69481 2.68066 2.08625 2.09389 2.08701 2.08443 2.08897 2.09119 2.66783 2.64782 2.06855 2.66401 2.06732 2.67955 2.06657 1.61187 2.11033 2.04876 2.08791 2.18818 2.03799 2.05250 1.89681 1.90780 1.94092 1.84640 1.96230 1.91479 1.88787 1.94201 2.24823 2.09289 2.10633 2.11646 2.05979 1.92196 1.94058 1.94088 1.87379 1.89076 1.89385 1.92076 1.92761 1.93717 1.89079 1.89947 1.88698 1.91340 2.25193 2.11759 2.16745 2.16279 1.95171 2.05851 2.12427 2.10016 2.07160 2.11893 2.09265 2.07580 2.06786 2.13949 2.08611 2.10364 2.09342 0.03594 -0.03439 3.13209 -2.68799 1.41834 -0.62739 0.74045 -1.43641 2.80105 -0.01577 3.07426 2.83264 -0.36052 -0.57969 2.59977 2.66668 -0.43705 -0.36536 2.82764 2.67067 -0.41952 -3.13425 -0.02932 3.10750 -1.10103 1.01145 -1.01135 1.06331 -3.10740 1.09021 -3.11832 -1.00584 -0.98536 -3.07218 1.11839 -3.13121 1.06516 -1.02746 1.03495 -1.05186 3.13871 3.10826 0.00356 -0.04423 3.13425 0.02447 -3.13975 -3.10733 0.01164 3.13509 -0.03026 -0.01822 3.09962 3.11838 -0.02354 0.00423 -3.13770 -3.13995 0.00969 0.02505 -3.10849 -0.01287 3.13605 3.12905 -0.00522 -3.12756 0.00675 0.00602 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.009845 0.002874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714718e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 14 14 15 15 16 17 16 6 12 13 7 13 19 9 13 26 9 10 11 18 9 12 14 20 21 22 23 24 25 15 16 27 17 28 17 29 1.8232 1.8232 1.8089 1.2576 1.4831 1.3912 1.0227 1.4031 1.4334 1.0215 1.3443 1.5412 1.5472 1.1052 1.4678 1.4261 1.4185 1.104 1.1081 1.1044 1.103 1.1055 1.1066 1.4118 1.4012 1.0947 1.4097 1.094 1.418 1.0936 -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 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 6 7 7 13 9 9 13 2 4 4 4 10 10 11 9 9 12 5 5 6 7 7 7 20 20 21 7 7 7 23 23 24 2 2 8 3 3 4 8 8 16 12 12 17 1 1 14 15 15 16 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 19 19 13 26 26 9 10 11 18 11 18 18 12 14 14 6 8 8 20 21 22 21 22 22 23 24 25 24 25 25 8 15 15 4 5 5 16 27 27 17 28 28 14 17 17 16 29 29 92.3514 120.9097 117.3881 119.6407 125.3979 116.7497 117.5955 108.6676 109.305 111.2051 105.793 112.4348 109.7074 108.1688 111.2635 128.8203 119.9134 120.7042 121.2365 118.0255 110.118 111.1868 111.204 107.3591 108.3334 108.5126 110.0506 110.4437 110.9878 108.3356 108.8342 108.1168 109.6409 129.0219 121.3219 124.1827 123.9221 111.8249 117.9533 121.7182 120.3146 118.6988 121.4032 119.898 118.9381 118.4863 122.574 119.5289 120.5289 119.9409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 6 6 13 13 13 19 19 19 7 7 19 19 13 13 26 26 9 9 26 26 2 2 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 12 12 14 14 9 9 14 14 9 9 12 12 2 2 8 8 8 8 27 27 12 12 28 28 1 1 14 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 12 12 7 7 7 7 7 7 13 13 13 13 9 9 9 9 13 13 13 13 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 8 15 10 11 18 10 11 18 3 5 3 5 6 8 6 8 3 4 3 4 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 6 5 6 2 15 2 15 16 27 16 27 17 28 17 28 1 17 1 17 16 29 16 29 15 29 15 2.0534 -1.9711 179.4577 -154.0469 81.2278 -35.9865 42.34 -82.3853 160.4004 -0.9047 176.1457 162.3442 -20.6054 -32.9891 149.1672 152.9962 -24.8474 -20.8775 162.063 153.0914 -23.9681 -179.5798 -1.6685 178.0231 -63.1108 57.929 -57.9715 60.8945 -178.0656 62.4417 -178.6923 -57.6524 -56.4673 -176.034 64.0693 -179.4122 61.0211 -58.8756 59.2909 -60.2758 179.8275 178.0912 0.1915 -2.5278 179.5726 1.4091 -179.8903 -178.0346 0.6661 179.6215 -1.7331 -1.044 177.6014 178.667 -1.3498 0.2422 -179.7745 -179.9022 0.5564 1.4326 -178.1088 -0.7365 179.684 179.28 -0.2995 -179.2 0.382 0.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.65519999999987 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.199392 0.000000 7.597552 4.616877 0.000000 7.657095 5.910942 2.318383 0.000000 5.663858 3.887232 2.337937 2.372532 0.000000 6.356798 1.733602 3.025958 4.206565 2.403112 0.000000 9.107934 6.973056 2.824278 1.500845 3.764862 5.242418 0.000000 3.974654 2.585162 4.253467 4.888701 2.516567 2.382659 6.261345 0.000000 5.299238 2.516087 2.926689 3.667747 1.408542 1.322734 4.946886 1.485905 0.000000 9.669269 8.313759 4.213593 2.450567 4.793760 6.588985 1.530170 7.295831 6.113620 0.000000 10.006024 7.033270 3.407140 2.495028 4.426940 5.344534 1.530997 6.803298 5.376830 2.535537 0.000000 4.471472 1.747473 5.078148 6.035132 3.700963 2.556345 7.321983 1.414229 2.378736 8.478066 7.680236 0.000000 6.988161 4.661396 1.209360 1.409078 1.447599 2.977339 2.494296 3.821868 2.506456 3.729146 3.220447 4.861852 0.000000 2.687541 3.927755 5.058913 5.322396 3.105322 3.727162 6.769052 1.399541 2.612958 7.575476 7.523180 2.437217 4.472732 0.000000 3.992680 2.838991 6.403544 7.311672 4.944791 3.941843 8.642417 2.456882 3.708883 9.737423 9.052479 1.395786 6.174385 2.853070 0.000000 1.724246 4.476837 6.362607 6.714303 4.483529 4.746289 8.161190 2.385438 3.821215 8.948324 8.900586 2.747429 5.846816 1.392905 2.420791 0.000000 2.694681 4.076720 6.955602 7.600004 5.255760 4.856098 9.010116 2.801459 4.268910 9.943153 9.597156 2.392496 6.587150 2.460315 1.392901 1.407936 0.000000 9.277849 7.001263 2.477836 2.124833 4.013324 5.318681 1.126177 6.392681 5.086959 2.186524 2.179306 7.400255 2.608376 6.934625 8.714874 8.305124 9.113862 0.000000 7.506835 6.120060 3.190598 1.017634 2.548803 4.472433 2.144233 4.949666 3.845246 2.675865 2.849394 6.130259 2.107232 5.278548 7.356415 6.642683 7.572352 3.017716 0.000000 10.711753 9.142154 4.862570 3.414848 5.766268 7.411768 2.173245 8.273374 7.040835 1.097052 2.821168 9.414666 4.584464 8.600991 10.699125 9.977580 10.949680 2.509049 3.723478 0.000000 9.760430 8.567629 4.857863 2.777282 5.033406 6.860509 2.198359 7.496211 6.357616 1.095283 2.792080 8.688813 4.171933 7.731836 9.925299 9.085527 10.098273 3.119980 2.588253 1.763515 0.000000 9.198499 8.497477 4.382557 2.671215 4.786791 6.814017 2.185230 7.197567 6.160782 1.097777 3.495743 8.463332 3.859177 7.297813 9.649668 8.632661 9.720117 2.547008 2.920139 1.767140 1.769353 0.000000 9.830018 6.234917 2.940292 2.764461 4.169290 4.609334 2.182552 6.349770 4.873934 3.494872 1.099948 7.069779 2.990590 7.237822 8.461909 8.581414 9.138091 2.506829 3.229053 3.818125 3.814545 4.342673 0.000000 11.042100 7.960756 4.182573 3.453141 5.464203 6.297728 2.180166 7.838751 6.398541 2.802302 1.096111 8.688180 4.181014 8.566663 10.069252 9.947126 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9.911374 6.111105 5.031123 0.000000 2.827762 4.991590 8.027025 8.665252 6.333104 5.908595 10.083554 3.892570 5.359879 10.985962 10.685230 3.392115 7.668405 3.436466 2.162919 2.168429 1.091515 10.181507 8.616462 11.999319 11.128143 10.728347 10.228186 11.728491 10.761569 6.191342 4.328278 2.505746 0.000000 0.6431888 0.1724658 0.1393533 -14.01961 -10.03232 -9.99175 -9.97513 -9.95044 -9.94585 -9.94253 -9.93796 -9.93628 -9.93396 -9.89135 -9.88370 -9.19817 -7.73628 -7.02350 -7.01000 -7.00949 -5.75951 -5.75341 -5.74589 -0.98941 -0.91385 -0.86052 -0.84428 -0.83520 -0.78999 -0.72773 -0.71304 -0.70633 -0.66316 -0.62772 -0.60242 -0.58687 -0.55853 -0.53846 -0.52733 -0.51503 -0.49044 -0.45550 -0.44730 -0.43057 -0.42105 -0.42068 -0.40756 -0.39726 -0.38951 -0.37323 -0.36615 -0.36152 -0.35309 -0.35175 -0.34663 -0.33186 -0.32092 -0.31214 -0.30765 -0.30334 -0.28417 -0.28072 -0.25725 -0.24595 -0.23017 -0.22613 -0.21606 -0.19617 -0.08305 -0.05367 -0.02907 -0.02275 0.01143 0.01403 0.03887 0.05555 0.06906 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0.36332 -0.36950 0.23015 -0.02099 0.14467 0.00298 -0.95246 1.23543 0.09612 1.06743 0.79443 0.25013 -0.14369 -0.41184 0.01975 0.24439 0.03989 -1.28603 -0.55818 0.84314 -1.56543 -0.10004 -2.96875 0.17824 0.60845 -1.08714 -0.65881 -2.78455 -0.21673 0.16491 -0.03831 0.00148 -0.16949 0.07511 0.00056 -0.03724 0.09351 -0.17821 -0.24869 -0.04837 0.00675 -0.12785 -0.02943 -0.05101 -0.07712 0.00002 -0.00209 0.08132 -0.00052 -0.04452 -0.00431 0.01111 0.01379 -0.00530 -0.03848 -0.05179 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97435 1.00990 1.08696 0.92713 1.80039 1.78843 1.80021 0.22707 0.22799 0.22767 0.89849 0.74679 0.88973 0.88316 0.64090 0.91359 0.74111 1.22724 0.97898 1.00592 1.10972 0.83098 1.78731 1.79959 1.80810 0.21230 0.20992 0.20883 0.56417 0.72562 0.83035 0.20577 0.49198 0.80559 1.13244 0.85923 0.97396 0.83079 1.29466 1.07871 1.04277 0.40214 0.24270 0.32942 1.15923 0.83111 0.82676 0.73020 0.94508 1.03982 1.10385 0.14145 0.27109 0.35232 1.15910 0.83121 0.81537 0.73955 0.96058 0.96701 1.20012 0.18024 0.16662 0.49130 1.16000 0.83000 0.89742 0.90351 0.97697 0.95820 0.91550 0.25313 0.15819 0.32168 1.17440 0.81421 0.73529 0.53927 0.74592 0.89840 0.92719 0.00684 0.04381 0.13730 1.17429 0.81384 0.75069 0.43682 0.89228 0.90874 0.83256 -0.05720 -0.26050 0.12987 1.17434 0.81404 0.77163 0.23518 0.87787 0.85601 0.83243 0.03942 0.01076 0.16406 1.17422 0.81429 0.72611 0.68626 0.91615 0.88335 0.92535 0.21079 0.15744 0.21559 1.17422 0.81431 0.72752 0.67373 0.92369 0.91705 0.88418 0.21693 0.20480 0.14786 1.17428 0.81382 0.73924 0.70708 0.95066 0.86922 0.82631 0.03060 0.05648 0.25524 1.17446 0.81435 0.79146 0.14441 0.84541 0.85198 0.80777 0.10986 0.07299 0.13194 1.17430 0.81398 0.74799 0.52399 0.91649 0.91882 0.80808 0.08465 0.14266 0.20552 1.17433 0.81409 0.75160 0.52314 0.92070 0.92085 0.79421 0.01984 0.11121 0.19841 1.17436 0.81397 0.75321 0.60376 0.93563 0.82482 0.84041 0.00571 -0.00546 0.21545 1.17437 0.81408 0.75484 0.50522 0.94608 0.88841 0.79046 0.15967 -0.01030 0.18995 0.50396 0.25161 0.49947 0.21909 0.51251 0.26321 0.51470 0.28194 0.51203 0.25024 0.51025 0.22855 0.51286 0.26967 0.51424 0.28453 0.49447 0.19344 0.51455 0.23606 0.51498 0.23051 0.51209 0.22682 0.0205 -3.7624 -1.6243 4.0981 -93.4123 -115.9260 -117.9934 16.1737 1.3676 0.2985 15.6983 -6.8154 -8.8829 16.1737 1.3676 0.2985 -101.6766 34.1563 -0.2021 -29.5579 30.5898 -19.4402 -34.2806 9.2633 -6.3988 -2.0894 -6867.3902 -1726.4753 -446.6432 241.6511 -153.5582 94.9521 270.7464 -97.2304 279.2879 -1583.9944 -1382.2125 -364.0425 85.0986 -32.5485 30.0134 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 0 257.65519999999987 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398833 0.000000 7.686884 4.693146 0.000000 7.557746 6.008809 2.341561 0.000000 5.723856 3.949598 2.376654 2.339401 0.000000 6.508099 1.823246 3.032486 4.228334 2.387923 0.000000 8.908894 7.170362 2.869056 1.483111 3.739389 5.362985 0.000000 4.099636 2.653251 4.279162 4.833503 2.501822 2.411581 6.218148 0.000000 5.388645 2.588513 2.976196 3.663742 1.403131 1.344303 4.988160 1.467775 0.000000 9.299374 8.460482 4.293384 2.467033 4.738972 6.670868 1.541199 7.174560 6.101737 0.000000 10.024862 7.402438 3.379156 2.500697 4.499661 5.600485 1.547209 6.936030 5.559871 2.566944 0.000000 4.609628 1.808858 5.127821 6.031261 3.708189 2.620461 7.364509 1.426069 2.388771 8.439578 7.917966 0.000000 6.987132 4.751934 1.257635 1.391160 1.433437 2.993534 2.500933 3.798194 2.520638 3.740533 3.253191 4.879282 0.000000 2.785626 4.014543 5.076833 5.207190 3.086499 3.766237 6.613118 1.418510 2.603253 7.313287 7.554961 2.462406 4.416778 0.000000 4.110683 2.912219 6.459614 7.291329 4.952983 4.025539 8.653871 2.473900 3.724714 9.646750 9.282846 1.411821 6.186843 2.867528 0.000000 1.823226 4.577643 6.394166 6.604172 4.475199 4.812716 8.005491 2.416375 3.826624 8.663865 8.954524 2.786577 5.803317 1.401186 2.443011 0.000000 2.793018 4.170860 7.005681 7.534449 5.259249 4.940534 8.934097 2.830162 4.284124 9.743511 9.744326 2.427326 6.574735 2.472531 1.409693 1.417985 0.000000 8.995502 7.163660 2.541619 2.076846 3.949360 5.418615 1.105194 6.291809 5.088791 2.178423 2.163725 7.389631 2.596929 6.708481 8.664950 8.074189 8.966572 0.000000 7.345263 6.241858 3.226964 1.022708 2.500152 4.517682 2.154308 4.879575 3.837418 2.656027 2.978984 6.123174 2.094881 5.124298 7.324381 6.490741 7.477956 2.976114 0.000000 10.333960 9.332238 4.949573 3.427560 5.727534 7.530612 2.182789 8.175768 7.056518 1.103997 2.802577 9.409372 4.607286 8.351692 10.639803 9.703499 10.769728 2.533738 3.711733 0.000000 9.396536 8.689815 4.895267 2.762801 4.950462 6.907064 2.199429 7.362058 6.318596 1.108061 2.843749 8.635026 4.147627 7.466988 9.825161 8.801122 9.895269 3.107344 2.543429 1.782294 0.000000 8.701726 8.558808 4.493955 2.720017 4.710030 6.837914 2.196882 6.994604 6.090378 1.104410 3.529198 8.327246 3.878240 6.942737 9.443306 8.235953 9.399763 2.519497 2.885144 1.790408 1.795728 0.000000 9.936452 6.643975 2.843288 2.731893 4.245484 4.896089 2.186495 6.527333 5.086183 3.517525 1.103031 7.360288 2.997388 7.325767 8.757091 8.705111 9.357152 2.493580 3.336291 3.813696 3.844509 4.361855 0.000000 10.995415 8.353179 4.146777 3.455746 5.521916 6.571796 2.193328 7.953481 6.575514 2.833802 1.105450 8.923748 4.205289 8.559559 10.292451 9.959300 10.759311 2.507198 3.966510 2.619082 3.218598 3.835273 1.790493 0.000000 10.162692 7.650862 4.102253 2.807215 4.736360 5.865381 2.201132 7.147025 5.802748 2.825770 1.106627 8.134053 3.716352 7.736398 9.482286 9.122295 9.922481 3.094501 2.904989 3.149270 2.653025 3.848695 1.797059 1.790932 0.000000 5.184580 4.631851 3.224518 2.495113 1.021479 3.247419 3.958172 2.686086 2.074225 4.651269 4.884465 4.046208 2.110616 2.805212 5.123036 4.182917 5.172982 4.296528 2.322084 5.713467 4.736855 4.477899 4.835936 5.907232 4.995746 0.000000 2.909743 4.848710 4.915691 4.661236 2.878730 4.234852 6.034580 2.200728 2.922037 6.553849 7.117465 3.465985 4.104973 1.094666 3.961598 2.170256 3.458453 6.166544 4.516737 7.599392 6.695973 6.087322 7.040117 8.092791 7.289588 2.309741 0.000000 4.965766 3.156283 7.226144 8.217164 5.886492 4.624416 9.550338 3.470837 4.579187 10.610731 10.086816 2.190798 7.060062 3.961448 1.093984 3.435809 2.172892 9.537840 8.277922 11.585399 10.795302 10.450291 9.483854 11.085093 10.289599 6.135340 5.055350 0.000000 2.908091 5.082590 8.078567 8.594277 6.338041 5.997150 9.994771 3.923500 5.377261 10.762063 10.829563 3.426427 7.655148 3.452351 2.179313 2.180497 1.093597 10.018137 8.513764 11.792373 10.903265 10.375392 10.450424 11.843686 10.998792 6.205025 4.344933 2.510528 0.000000 0.5783796 0.1759504 0.1376833 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7562 LenP2D= 23903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.18D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1522.53500974231 -1522.45533216764 0.079677574670 -1522.78041697816 -0.325084810517 -1522.73095593603 0.049461042130 -1522.91121343609 -0.180257500059 -1522.93255071780 -0.021337281708 -1522.93535871699 -0.002807999192 -1522.93611686799 -0.000758151000 -1522.93615751980 -0.000040651809 -1522.93616904516 -0.000011525364 -1522.93624485712 -0.000075811962 -1522.93624479356 0.000000063566 -1522.93624500977 -0.000000216213 -1522.93624511541 -0.000000105639 -1522.93624513628 -0.000000020873 -1522.93624513698 -0.000000000695 -1522.93624513711 -0.000000000134 -1522.93624513710 0.000000000015 -1522.93624513713 -0.000000000035 -1522.93624514 19 1.518176432731e+03 -6.285780140647e+03 1.895883885382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06128077e-03 -1.48023561e+00 -6.39054146e-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 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018873672 -0.039801321 0.015990903 0.010317227 0.041569701 -0.013834128 -0.013301562 0.059148010 0.029989503 -0.001927355 0.016983378 0.005504693 -0.000345149 0.010006217 -0.003192682 -0.028139142 0.001252629 -0.002044150 0.007428538 -0.003974557 0.008830533 -0.019054765 0.004448960 -0.001124239 0.011035357 -0.027109933 0.008128856 -0.003779976 -0.001441067 0.007410837 0.000347239 0.010851432 -0.000339394 0.002578814 -0.009287500 0.002412980 0.011995171 -0.065295125 -0.027732952 -0.002482013 -0.001543093 0.000108887 0.006377300 0.006870035 -0.002109755 -0.010821681 0.018752177 -0.007827271 0.007824907 0.000099197 0.000064947 0.003056475 -0.007372639 -0.011345183 0.003226258 -0.003120820 -0.003554810 -0.005083675 0.001747754 0.000344203 0.000912487 -0.002688934 -0.007855075 0.002747783 -0.001405655 0.003574472 0.002654397 0.002053970 0.000879208 -0.006333855 0.000628604 0.002078567 0.001059702 -0.006698293 -0.005458837 -0.002133927 -0.002079882 -0.000623173 -0.001193981 -0.003715428 0.002016416 0.002624981 0.001766326 -0.000532910 0.001536772 -0.000644142 0.000239551 0.065295125 0.014447808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.95233513900 -1522.95236384042 -0.000028701416 -1522.95236234984 0.000001490574 -1522.95236405400 -0.000001704161 -1522.95236409571 -0.000000041709 -1522.95236410973 -0.000000014018 -1522.95236411139 -0.000000001659 -1522.95236411151 -0.000000000121 -1522.95236411148 0.000000000035 -1522.95236411151 -0.000000000032 -1522.95236411 10 1.517392509786e+03 -6.253016447979e+03 1.879949923906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 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 -100.716206 -88.135569 -18.735019 -14.048752 -14.029999 -14.029193 -10.034315 -9.996409 -9.985566 -9.961773 -9.950829 -9.947395 -9.946565 -9.943530 -9.941999 -9.899150 -9.885234 -9.195210 -7.735515 -7.021063 -7.007151 -7.006882 -5.758828 -5.753592 -5.745241 -0.966667 -0.901887 -0.859990 -0.837156 -0.824340 -0.778667 -0.726912 -0.712771 -0.705519 -0.664202 -0.626424 -0.606318 -0.591527 -0.559041 -0.542525 -0.530010 -0.517468 -0.490917 -0.454079 -0.445734 -0.432891 -0.422214 -0.415222 -0.408676 -0.394725 -0.385614 -0.370253 -0.363750 -0.355481 -0.354301 -0.349492 -0.342899 -0.333246 -0.323305 -0.313072 -0.305587 -0.301261 -0.283251 -0.276865 -0.257790 -0.249455 -0.233131 -0.222623 -0.212313 -0.202936 -0.092216 -0.061898 -0.053722 -0.029066 -0.026853 0.009786 0.019917 0.034531 0.066840 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5.896905 7.404780 8.803489 22.254699 22.397984 22.476965 22.503480 22.534446 22.589557 22.624054 22.631825 22.654586 22.665471 22.757302 31.449211 31.487096 31.526187 41.554352 191.658053 217.706644 137.016881 121.096039 29.117367 22.045261 22.047019 22.045942 15.960024 15.955204 15.956528 15.952958 15.952589 15.960892 15.954015 15.955231 15.955330 15.956606 15.956682 21.398117 18.394193 20.479001 20.497674 20.497595 17.455449 17.461081 17.474288 2.327286 1.975603 2.104357 1.893849 1.970868 2.312304 1.755450 1.722776 1.934365 2.185068 1.353568 1.796130 1.607287 1.603327 1.420224 1.742920 1.621193 1.509766 1.470888 1.515306 1.347579 1.268545 1.818276 1.138692 1.118376 1.175380 1.982458 1.355304 2.119821 1.555904 1.087401 1.397616 1.375877 1.954198 1.253355 1.305160 1.427392 2.389413 1.812592 1.588146 1.814778 1.757341 2.110480 2.272674 1.904996 1.654005 1.645452 2.354908 2.261757 2.343295 2.110257 2.275141 1.670655 1.365660 1.717947 1.308035 1.565310 1.184358 1.207685 1.667355 1.288410 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57.415201 57.405309 57.404160 57.392759 57.378123 57.398897 57.393350 57.383677 80.070968 80.073893 80.068654 105.845973 495.255161 561.931859 1.517392509786D+03 PT2368.800S 2017-10-13T21:39:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O N N N C C C C C C C C C C C H H H H H H H H H H H H -0.010618 0.456532 -0.186836 -0.400914 -0.511101 -0.374592 -0.022640 0.378618 0.224252 -0.709555 -0.684295 -0.422916 0.255362 -0.336475 -0.228373 -0.161864 -0.212783 0.244426 0.281434 0.224275 0.203357 0.237728 0.261204 0.217466 0.201230 0.312087 0.249386 0.254511 0.261094 0.00000 -14.02919 -10.03431 -9.99641 -9.98557 -9.96177 -9.95083 -9.94739 -9.94656 -9.94353 -9.94200 -9.89915 -9.88523 -9.19521 -7.73551 -7.02106 -7.00715 -7.00688 -5.75883 -5.75359 -5.74524 -0.96667 -0.90189 -0.85999 -0.83716 -0.82434 -0.77867 -0.72691 -0.71277 -0.70552 -0.66420 -0.62642 -0.60632 -0.59153 -0.55904 -0.54252 -0.53001 -0.51747 -0.49092 -0.45408 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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 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 -100.71621 -88.13557 -18.73502 -14.04875 -14.03000 -14.02919 -10.03431 -9.99641 -9.98557 -9.96177 -9.95083 -9.94739 -9.94656 -9.94353 -9.94200 -9.89915 -9.88523 -9.19521 -7.73551 -7.02106 -7.00715 -7.00688 -5.75883 -5.75359 -5.74524 -0.96667 -0.90189 -0.85999 -0.83716 -0.82434 -0.77867 -0.72691 -0.71277 -0.70552 -0.66420 -0.62642 -0.60632 -0.59153 -0.55904 -0.54252 -0.53001 -0.51747 -0.49092 -0.45408 -0.44573 -0.43289 -0.42221 -0.41522 -0.40868 -0.39473 -0.38561 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97466 1.01024 1.08864 0.92978 1.80110 1.78668 1.79971 0.22738 0.22861 0.22801 0.90303 0.71815 0.87965 0.92599 0.66151 0.92318 0.74115 1.22718 0.97980 1.00560 1.11327 0.85478 1.78696 1.79766 1.80799 0.21252 0.21058 0.20919 0.55446 0.69502 0.82379 0.26213 0.50995 0.82803 1.13253 0.85917 0.97613 0.85286 1.28672 1.04706 1.04585 0.41788 0.25488 0.35832 1.15916 0.83118 0.82281 0.71247 0.96480 1.03243 1.11249 0.15355 0.24527 0.37387 1.15909 0.83121 0.81662 0.73403 0.96392 0.97020 1.19840 0.17159 0.16626 0.48647 1.16024 0.82978 0.91437 0.93032 0.91260 0.94727 0.90651 0.25480 0.16380 0.31961 1.17439 0.81422 0.73629 0.52960 0.74995 0.90102 0.92640 0.00632 0.03075 0.14738 1.17431 0.81386 0.75154 0.43546 0.89283 0.90147 0.83096 -0.07370 -0.25126 0.12917 1.17436 0.81403 0.77329 0.24091 0.87746 0.85630 0.82927 0.02842 0.00825 0.17132 1.17425 0.81432 0.72462 0.69803 0.91800 0.87267 0.91863 0.22219 0.14950 0.21062 1.17426 0.81433 0.72656 0.68327 0.90912 0.91341 0.88428 0.19765 0.20313 0.16057 1.17438 0.81385 0.73676 0.72882 0.93861 0.84522 0.81033 0.03603 0.05536 0.25167 1.17449 0.81441 0.79107 0.13888 0.83782 0.85370 0.79696 0.11491 0.06209 0.14087 1.17434 0.81400 0.74868 0.53769 0.91572 0.90787 0.80322 0.09743 0.13765 0.20325 1.17436 0.81412 0.75230 0.53753 0.91828 0.90991 0.78930 0.04369 0.09925 0.19883 1.17449 0.81399 0.74917 0.64190 0.93062 0.78277 0.82247 -0.02273 0.00179 0.21130 1.17440 0.81411 0.75590 0.51938 0.94315 0.88080 0.78570 0.14788 -0.00272 0.19551 0.51282 0.24156 0.49660 0.21751 0.50921 0.26511 0.50977 0.29093 0.50976 0.25843 0.50812 0.22785 0.50966 0.27946 0.50970 0.29608 0.49492 0.19865 0.51107 0.23955 0.51249 0.23466 0.51028 0.22757 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 Cl S O N N N C C C C C C C C C C C H H H H H H H H H H H H -0.054165 0.379945 -0.231407 -0.408042 -0.497798 -0.339284 -0.016307 0.395356 0.226404 -0.702834 -0.666580 -0.391033 0.274802 -0.339852 -0.237568 -0.105756 -0.214105 0.245624 0.285883 0.225681 0.199305 0.231806 0.264033 0.210876 0.194214 0.306421 0.249376 0.252853 0.262154 0.00000 3.01587615e-02 -1.67679468e+00 -5.05307559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0767 -4.2620 -1.2844 4.4520 -93.3823 -118.5372 -118.4226 18.9264 0.2214 1.4874 16.7318 -8.4232 -8.3085 18.9264 0.2214 1.4874 -88.0924 27.7087 8.3768 -31.3980 22.5153 -9.5500 -37.3284 6.4232 -4.8013 -0.0200 -6724.7269 -1920.6424 -481.9792 272.9790 -195.8369 110.3614 319.9404 -135.2204 331.2810 -1607.6981 -1372.5966 -401.6466 104.1112 -47.6026 31.3333 0 -1522.9523641 3.818E-9 3.602E-5 12.4396578,-6.2624542,-6.1772036,14.0713185,0.1645816,1.105818 C01 [X(C11H12Cl1N3O1S1)] 0.0301588 -1.6767947 -0.5053076 @ 0.000004919 -0.000012266 -0.000001951 -0.000052373 -0.000030280 0.000004167 0.000015401 -0.000102783 -0.000039086 -0.000033324 -0.000010307 -0.000007711 -0.000021211 -0.000016112 -0.000037173 0.000038392 0.000010882 -0.000009085 0.000036038 -0.000024276 -0.000005075 0.000015920 0.000088382 -0.000034743 0.000014518 0.000010944 0.000043903 -0.000005517 0.000008600 -0.000016338 -0.000014115 -0.000033150 0.000006140 0.000035541 -0.000074567 0.000046639 0.000017933 0.000118511 0.000068434 -0.000008714 -0.000099808 0.000032743 -0.000054025 0.000059523 -0.000021556 -0.000016214 0.000122339 -0.000051321 0.000033760 -0.000085066 0.000036321 0.000005536 0.000006229 0.000000762 -0.000005896 0.000022231 0.000001056 0.000001523 -0.000008515 -0.000004887 0.000003967 -0.000000323 0.000012771 -0.000007518 -0.000006571 -0.000011184 -0.000003122 0.000005364 -0.000003479 0.000014127 0.000001132 -0.000003254 -0.000002529 0.000022437 0.000006793 -0.000005544 0.000000543 -0.000000215 0.000010877 0.000019206 -0.000012594 -0.000006477 0.000002332 0.000004413 -0.000011875 0.000005371 -0.000004489 257.65519999999987 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184549 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.65519999999987 0 1 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21604.inp" -scrdir="/scratch/" chk=000184549-Freq.chk nprocshared=4 mem=3GB #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 000184549 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 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000043 0.066071 0.021828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.689021e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.7217091010 210 480 210 70 70 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 29 29 29 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 0 257.65519999999987 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398833 0.000000 7.686884 4.693146 0.000000 7.557746 6.008809 2.341561 0.000000 5.723857 3.949598 2.376653 2.339401 0.000000 6.508099 1.823246 3.032486 4.228334 2.387922 0.000000 8.908894 7.170362 2.869056 1.483111 3.739389 5.362985 0.000000 4.099636 2.653251 4.279162 4.833504 2.501822 2.411581 6.218149 0.000000 5.388645 2.588512 2.976196 3.663743 1.403131 1.344303 4.988160 1.467775 0.000000 9.299373 8.460482 4.293384 2.467033 4.738972 6.670867 1.541199 7.174560 6.101737 0.000000 10.024862 7.402438 3.379157 2.500697 4.499661 5.600485 1.547208 6.936031 5.559871 2.566944 0.000000 4.609628 1.808858 5.127821 6.031262 3.708189 2.620461 7.364509 1.426069 2.388772 8.439578 7.917967 0.000000 6.987132 4.751934 1.257634 1.391160 1.433437 2.993534 2.500933 3.798195 2.520638 3.740532 3.253191 4.879282 0.000000 2.785626 4.014543 5.076833 5.207190 3.086500 3.766237 6.613119 1.418510 2.603253 7.313287 7.554961 2.462406 4.416779 0.000000 4.110683 2.912219 6.459614 7.291329 4.952983 4.025538 8.653872 2.473899 3.724714 9.646750 9.282845 1.411820 6.186843 2.867527 0.000000 1.823226 4.577642 6.394166 6.604172 4.475199 4.812716 8.005492 2.416374 3.826624 8.663865 8.954524 2.786576 5.803317 1.401185 2.443011 0.000000 2.793018 4.170859 7.005680 7.534449 5.259249 4.940533 8.934097 2.830162 4.284123 9.743510 9.744326 2.427325 6.574735 2.472531 1.409693 1.417984 0.000000 8.995502 7.163660 2.541619 2.076846 3.949360 5.418615 1.105194 6.291809 5.088791 2.178423 2.163725 7.389631 2.596929 6.708482 8.664949 8.074189 8.966571 0.000000 7.345263 6.241858 3.226963 1.022708 2.500152 4.517682 2.154308 4.879575 3.837418 2.656027 2.978985 6.123174 2.094881 5.124298 7.324381 6.490741 7.477956 2.976114 0.000000 10.333959 9.332237 4.949572 3.427559 5.727533 7.530611 2.182788 8.175767 7.056518 1.103996 2.802577 9.409371 4.607285 8.351692 10.639802 9.703499 10.769727 2.533737 3.711732 0.000000 9.396536 8.689814 4.895267 2.762801 4.950462 6.907064 2.199428 7.362058 6.318596 1.108061 2.843749 8.635026 4.147627 7.466989 9.825161 8.801123 9.895268 3.107344 2.543430 1.782294 0.000000 8.701726 8.558808 4.493955 2.720017 4.710030 6.837914 2.196883 6.994604 6.090378 1.104410 3.529198 8.327246 3.878240 6.942738 9.443306 8.235952 9.399763 2.519496 2.885144 1.790408 1.795728 0.000000 9.936452 6.643975 2.843288 2.731893 4.245484 4.896089 2.186494 6.527334 5.086183 3.517525 1.103031 7.360288 2.997387 7.325768 8.757091 8.705111 9.357151 2.493580 3.336292 3.813695 3.844509 4.361855 0.000000 10.995415 8.353179 4.146778 3.455746 5.521916 6.571796 2.193328 7.953481 6.575514 2.833802 1.105450 8.923749 4.205289 8.559560 10.292451 9.959299 10.759310 2.507198 3.966510 2.619081 3.218598 3.835273 1.790493 0.000000 10.162692 7.650861 4.102252 2.807214 4.736360 5.865380 2.201131 7.147025 5.802748 2.825770 1.106626 8.134053 3.716351 7.736398 9.482285 9.122295 9.922480 3.094501 2.904989 3.149269 2.653025 3.848695 1.797059 1.790932 0.000000 5.184580 4.631850 3.224517 2.495113 1.021479 3.247418 3.958172 2.686085 2.074224 4.651270 4.884465 4.046208 2.110616 2.805212 5.123036 4.182917 5.172981 4.296528 2.322084 5.713467 4.736856 4.477899 4.835937 5.907233 4.995746 0.000000 2.909743 4.848709 4.915691 4.661237 2.878730 4.234852 6.034580 2.200728 2.922037 6.553849 7.117465 3.465985 4.104973 1.094666 3.961598 2.170256 3.458452 6.166543 4.516737 7.599391 6.695973 6.087322 7.040117 8.092791 7.289587 2.309741 0.000000 4.965766 3.156283 7.226144 8.217164 5.886492 4.624416 9.550338 3.470837 4.579187 10.610731 10.086817 2.190798 7.060063 3.961448 1.093984 3.435809 2.172891 9.537840 8.277922 11.585399 10.795302 10.450291 9.483855 11.085093 10.289598 6.135339 5.055349 0.000000 2.908091 5.082590 8.078567 8.594277 6.338041 5.997149 9.994771 3.923500 5.377260 10.762063 10.829563 3.426426 7.655149 3.452350 2.179314 2.180497 1.093597 10.018136 8.513763 11.792372 10.903265 10.375391 10.450424 11.843685 10.998791 6.205025 4.344933 2.510527 0.000000 C11H12ClN3OS 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 0 257.65519999999987 AuxInfo=1/0/N:10,11,17,15,14,7,16,8,12,9,13,1,4,5,6,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:29ClSO1NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s4;;s5s6s8;s7;s7;s2s8;s3s4s5;s8;s12;s1s14;s15s16;s7;s4;s10;s10;s10;s11;s11;s11;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5783797 0.1759504 0.1376833 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= 9045 NPrTT= 44942 LenC2= 7562 LenP2D= 23903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.18D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1522.56124081496 -1521.98681730710 0.574423507858 -1522.59123543296 -0.604418125854 -1522.86295169254 -0.271716259583 -1522.90228241110 -0.039330718555 -1522.94770399588 -0.045421584784 -1522.95139959004 -0.003695594162 -1522.95223421197 -0.000834621926 -1522.95235385393 -0.000119641963 -1522.95239316834 -0.000039314410 -1522.95239956379 -0.000006395450 -1522.95236148618 0.000038077615 -1522.95236081657 0.000000669602 -1522.95236178795 -0.000000971375 -1522.95236183548 -0.000000047527 -1522.95236188972 -0.000000054240 -1522.95236189679 -0.000000007075 -1522.95236189701 -0.000000000220 -1522.95236189709 -0.000000000080 -1522.95236189706 0.000000000035 -1522.95236190 20 1.517392584946e+03 -6.253016582579e+03 1.879949926635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138755. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 5.15D+02 1.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 1.95D+02 3.99D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 1.60D+00 1.67D-01. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 2.14D-03 7.02D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 7.98D-07 7.91D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 8.66D-11 7.71D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 9.29D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.969 -4.667 199.006 -1.895 -3.753 87.416 399.320 -20.526 440.635 -2.621 -20.674 150.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.300S 2017-10-13T21:45:52.000+02:00 -100.71621 -88.13557 -18.73502 -14.04876 -14.02999 -14.02919 -10.03431 -9.99641 -9.98556 -9.96177 -9.95083 -9.94740 -9.94657 -9.94353 -9.94200 -9.89915 -9.88523 -9.19521 -7.73551 -7.02106 -7.00715 -7.00689 -5.75883 -5.75359 -5.74524 -0.96667 -0.90189 -0.85999 -0.83716 -0.82434 -0.77867 -0.72691 -0.71277 -0.70552 -0.66420 -0.62642 -0.60632 -0.59153 -0.55904 -0.54252 -0.53001 -0.51747 -0.49091 -0.45408 -0.44573 -0.43289 -0.42221 -0.41522 -0.40868 -0.39473 -0.38561 -0.37025 -0.36375 -0.35548 -0.35430 -0.34949 -0.34290 -0.33325 -0.32331 -0.31307 -0.30559 -0.30126 -0.28325 -0.27687 -0.25779 -0.24945 -0.23313 -0.22262 -0.21231 -0.20293 -0.09222 -0.06190 -0.05372 -0.02907 -0.02685 0.00978 0.01992 0.03453 0.06684 0.08146 0.09143 0.10540 0.10999 0.11406 0.11920 0.12830 0.13694 0.14560 0.15625 0.16748 0.17333 0.17462 0.18219 0.18595 0.18950 0.19692 0.20734 0.21754 0.22950 0.23872 0.24545 0.26363 0.26521 0.26999 0.27286 0.28215 0.30112 0.30243 0.31582 0.31996 0.32194 0.32589 0.32948 0.34192 0.34818 0.36016 0.36311 0.36519 0.37124 0.37266 0.37810 0.38805 0.39501 0.39851 0.41871 0.43031 0.44278 0.45176 0.45854 0.47289 0.48190 0.48989 0.49718 0.50929 0.53846 0.54789 0.56122 0.57034 0.58320 0.59538 0.60115 0.60641 0.62979 0.64290 0.65739 0.67935 0.68499 0.69393 0.70928 0.73990 0.76718 0.77253 0.79352 0.79883 0.81625 0.83302 0.84451 0.87120 0.88201 0.90880 0.91723 0.94736 0.95850 0.96267 0.97872 1.00290 1.02208 1.03584 1.05940 1.08426 1.10224 1.11093 1.11699 1.12920 1.13337 1.14019 1.17683 1.23956 1.25308 1.25984 1.33595 1.39246 1.45012 1.47391 1.69468 5.07027 5.11002 5.16283 5.86256 5.89480 5.89692 7.40478 8.80351 22.25470 22.39798 22.47697 22.50348 22.53445 22.58956 22.62405 22.63182 22.65458 22.66547 22.75730 31.44921 31.48710 31.52619 41.55435 191.65805 217.70664 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 Cl S O N N N C C C C C C C C C C C H H H H H H H H H H H H -0.054133 0.379969 -0.231378 -0.408149 -0.497692 -0.339224 -0.016206 0.395477 0.226206 -0.702856 -0.666529 -0.391116 0.274758 -0.339849 -0.237554 -0.105814 -0.214112 0.245595 0.285898 0.225693 0.199319 0.231806 0.264005 0.210867 0.194192 0.306419 0.249406 0.252843 0.262157 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 Cl S O N N N C C C C C C C C C C C -0.054133 0.379969 -0.231378 -0.122251 -0.191273 -0.339224 0.229388 0.395477 0.226206 -0.046037 0.002536 -0.391116 0.274758 -0.090442 0.015289 -0.105814 0.048045 0.00000 -5.64192766e-02 1.39169761e+00 -1.06194025e+00 2.42969435e+02 -4.66652478e+00 1.99005575e+02 -1.89513518e+00 -3.75279578e+00 8.74161094e+01 -4.3166 -0.0023 -0.0022 -0.0015 0.6639 5.3168 22.2552 31.0364 48.5776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0535 31.0279 48.5737 63.8757 92.3155 98.0516 148.2402 177.9022 189.2771 218.8664 234.1957 252.3877 260.1856 294.5876 311.5408 316.5347 354.1740 397.2313 416.9305 421.8123 438.6917 466.7819 487.1675 506.1875 533.6405 551.2122 579.2596 640.6996 682.8996 689.8833 696.8516 733.7666 772.1033 810.2582 836.3265 866.4526 881.7950 920.0386 929.9024 949.2255 952.8901 991.4066 1037.1312 1067.1123 1124.1074 1142.6699 1145.2925 1151.1676 1183.2910 1201.7068 1250.4130 1286.1235 1307.8939 1346.2410 1376.6811 1387.5717 1394.4503 1403.3952 1416.0820 1454.0900 1464.1127 1468.3645 1476.3725 1481.1203 1487.1816 1487.9390 1565.2949 1588.6458 1664.3287 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