Gaussian 09 GINC-KIMIK2079 CBGUSER 000257670 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26439.inp" -scrdir="/scratch/" chk=000257670.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 000257670 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 35 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 6 11 5 11 23 11 12 24 6 7 13 8 14 9 15 16 10 17 18 10 19 20 21 22 25 26 27 1.8082 1.2218 1.4921 1.4186 1.019 1.4203 1.483 1.0187 1.549 1.5389 1.1277 1.524 1.1185 1.5338 1.111 1.1072 1.5338 1.1087 1.1096 1.5341 1.1076 1.106 1.1059 1.1099 1.1012 1.1093 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 12 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 2 2 3 4 4 4 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 23 23 12 24 24 6 7 13 7 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4 25 26 27 26 27 27 118.1231 114.8867 119.2507 116.4319 118.479 113.7091 110.966 109.0769 106.9356 111.5138 108.474 109.7633 106.8484 108.4266 105.6638 113.6387 110.1691 111.6488 112.8944 108.116 109.9873 109.5353 110.2697 105.7663 111.9871 109.1905 109.9067 110.2548 109.6743 105.6306 111.474 109.4303 110.3757 109.6613 110.0858 105.6455 111.7514 109.8649 109.4242 110.0902 109.6137 105.9269 122.355 122.8959 114.7326 113.0325 110.2173 108.725 107.5197 109.3314 107.8874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 23 23 23 5 5 23 23 12 12 24 24 11 11 11 24 24 24 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 13 6 7 13 2 4 2 4 2 3 2 3 25 26 27 25 26 27 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 67.7789 -168.9869 -50.3466 -81.3921 41.8422 160.4825 8.0601 -170.5015 155.8631 -22.6985 14.5761 -166.871 155.8839 -25.5632 88.9391 -31.4026 -149.4654 -54.1808 -174.5225 67.4147 -168.3402 72.1174 -54.0243 69.8388 -49.7036 -175.8453 -51.1519 -170.6943 63.164 -72.2111 166.4517 51.4147 50.6963 -70.641 174.322 170.9316 49.5944 -65.4426 -67.0162 170.5823 55.1493 51.6243 -70.7772 173.7898 176.9807 54.5793 -60.8537 -53.9803 -175.4575 68.6887 66.5495 -54.9278 -170.7815 -177.4499 61.0728 -54.7809 -53.9873 -176.493 67.608 67.8059 -54.6998 -170.5989 -176.2855 61.2088 -54.6902 55.0962 177.4731 -66.3896 176.4391 -61.184 54.9534 -67.7389 54.6379 170.7753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5309 LenP2D= 17833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.97D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00175 0.00511 0.00528 0.00555 0.00752 0.00875 0.01129 0.01454 0.01964 0.02063 0.03708 0.03881 0.04060 0.04433 0.04806 0.04891 0.04938 0.05215 0.05455 0.05627 0.05659 0.06656 0.06988 0.07088 0.07547 0.08101 0.08122 0.08184 0.08362 0.08458 0.09000 0.10491 0.12102 0.13154 0.15009 0.15130 0.15626 0.16045 0.16054 0.16185 0.16986 0.17606 0.20714 0.21508 0.21857 0.22622 0.25038 0.26664 0.27181 0.27614 0.28182 0.28803 0.29622 0.30383 0.31488 0.32295 0.32556 0.32626 0.32643 0.32731 0.32854 0.32889 0.32962 0.33062 0.33299 0.33407 0.33864 0.34383 0.35570 0.42191 0.42991 0.44558 0.45329 0.84531 RFO step: Lambda=-4.48745620D-08. 1 2 0.00076679 0.00000094 0.00000100 0.00000052 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.63391 2.40339 2.79264 2.64172 1.92886 2.63999 2.76936 1.92777 2.93631 2.92297 2.08724 2.89807 2.07886 2.92942 2.08856 2.09179 2.92302 2.09899 2.08733 2.92602 2.09094 2.10148 2.09098 2.09181 2.09137 2.08239 2.09064 2.11611 2.05918 2.10788 2.11402 2.09558 2.07179 1.90228 1.92051 1.88161 1.94671 1.88193 1.92914 1.87459 1.90324 1.79293 1.98284 1.91983 1.97782 1.96880 1.87798 1.90514 1.89966 1.93812 1.87060 1.96748 1.86431 1.91537 1.91283 1.93531 1.86435 1.94109 1.90799 1.93353 1.92197 1.90880 1.84829 1.94518 1.91411 1.89954 1.92554 1.90803 1.86970 2.12993 2.14708 2.00616 1.95061 1.87002 1.94620 1.89383 1.90156 1.90018 1.34389 -2.79949 -0.69437 -1.80293 0.33688 2.44200 -0.06657 3.07802 3.08039 -0.05820 -0.01205 3.12651 3.06440 -0.08023 2.01908 -0.05333 -2.13095 -1.05823 -3.13064 1.07492 -2.91965 1.25723 -0.98081 1.23955 -0.86675 -3.10479 -0.88160 -2.98790 1.05724 -1.21277 2.97494 0.95055 0.90063 -1.19485 3.06395 2.99417 0.89869 -1.12570 -1.20094 2.98033 0.96544 0.88916 -1.21275 3.05554 3.09704 0.99512 -1.01977 -0.95544 -3.08145 1.17137 1.12752 -0.99849 -3.02885 -3.10048 1.05670 -0.97366 -0.92774 -3.06515 1.17784 1.14611 -0.99130 -3.03150 -3.08310 1.06268 -0.97752 0.95465 3.08547 -1.14595 3.07251 -1.07985 0.97191 -1.18649 0.94434 2.99611 0.00002 -0.00013 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 -0.00001 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 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00018 0.00013 0.00008 -0.00005 0.00000 0.00010 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00007 -0.00014 0.00022 0.00010 0.00006 -0.00017 0.00009 -0.00001 -0.00018 0.00000 0.00002 0.00007 -0.00006 -0.00011 0.00008 -0.00003 0.00000 0.00012 -0.00002 0.00007 0.00003 0.00001 -0.00004 -0.00005 -0.00002 0.00006 -0.00002 0.00003 0.00000 -0.00006 0.00005 0.00002 -0.00004 0.00004 0.00000 -0.00007 0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00006 -0.00006 -0.00008 0.00001 0.00018 0.00000 -0.00005 -0.00005 -0.00012 -0.00006 -0.00010 0.00149 0.00154 0.00151 0.00021 -0.00008 -0.00144 -0.00172 -0.00075 -0.00047 -0.00088 -0.00060 0.00151 0.00155 0.00151 0.00163 0.00167 0.00163 -0.00029 -0.00009 -0.00023 -0.00034 -0.00014 -0.00028 -0.00044 -0.00024 -0.00038 -0.00006 -0.00011 -0.00010 0.00005 0.00000 0.00001 0.00013 0.00008 0.00009 0.00024 0.00017 0.00021 0.00006 -0.00001 0.00004 0.00014 0.00007 0.00012 0.00008 -0.00002 0.00008 0.00016 0.00007 0.00016 0.00008 -0.00001 0.00008 0.00006 0.00004 0.00007 0.00015 0.00013 0.00015 0.00010 0.00008 0.00010 -0.00011 -0.00004 -0.00012 -0.00003 0.00004 -0.00004 -0.00009 -0.00002 -0.00011 0.00014 -0.00003 0.00009 0.00000 0.00001 -0.00003 -0.00007 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00003 0.00004 0.00000 -0.00007 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00005 0.00001 -0.00003 0.00014 0.00017 0.00019 0.00058 0.00061 0.00063 0.00032 0.00031 -0.00013 -0.00014 0.00015 0.00016 0.00079 0.00080 0.00113 0.00109 0.00111 0.00050 0.00046 0.00048 0.00010 0.00005 0.00005 0.00005 0.00001 0.00001 0.00011 0.00007 0.00007 -0.00017 -0.00015 -0.00013 -0.00013 -0.00010 -0.00009 -0.00023 -0.00020 -0.00019 0.00005 0.00000 -0.00005 0.00009 0.00004 -0.00001 0.00011 0.00005 0.00001 0.00011 0.00012 0.00014 0.00010 0.00012 0.00013 0.00009 0.00011 0.00013 -0.00007 -0.00008 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00006 -0.00010 -0.00005 0.00006 -0.00021 0.00022 0.00009 -0.00004 -0.00003 0.00003 -0.00003 -0.00006 -0.00002 -0.00003 -0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00004 -0.00008 -0.00015 0.00024 0.00009 0.00006 -0.00012 0.00011 0.00001 -0.00014 0.00000 -0.00004 0.00006 -0.00006 -0.00010 0.00004 0.00001 0.00000 0.00009 0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00006 -0.00006 0.00014 -0.00004 0.00006 -0.00004 -0.00005 0.00008 0.00004 0.00000 0.00000 -0.00001 -0.00011 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00006 -0.00013 0.00003 0.00019 0.00005 -0.00005 -0.00009 0.00003 0.00011 0.00010 0.00207 0.00215 0.00214 0.00053 0.00024 -0.00157 -0.00186 -0.00060 -0.00031 -0.00009 0.00020 0.00264 0.00264 0.00262 0.00213 0.00213 0.00211 -0.00020 -0.00003 -0.00018 -0.00029 -0.00013 -0.00027 -0.00033 -0.00017 -0.00031 -0.00023 -0.00025 -0.00023 -0.00008 -0.00011 -0.00008 -0.00010 -0.00012 -0.00010 0.00029 0.00016 0.00016 0.00015 0.00003 0.00003 0.00025 0.00012 0.00013 0.00018 0.00011 0.00022 0.00026 0.00018 0.00029 0.00017 0.00010 0.00021 -0.00001 -0.00004 -0.00002 0.00016 0.00013 0.00015 0.00011 0.00008 0.00010 -0.00012 -0.00008 -0.00011 -0.00002 0.00001 -0.00002 -0.00016 -0.00012 -0.00015 3.63397 2.40319 2.79286 2.64181 1.92882 2.63996 2.76939 1.92775 2.93625 2.92295 2.08721 2.89799 2.07886 2.92940 2.08858 2.09179 2.92304 2.09901 2.08732 2.92598 2.09094 2.10151 2.09098 2.09181 2.09134 2.08239 2.09068 2.11603 2.05902 2.10813 2.11411 2.09563 2.07168 1.90239 1.92052 1.88147 1.94671 1.88189 1.92920 1.87454 1.90314 1.79297 1.98285 1.91983 1.97792 1.96880 1.87805 1.90515 1.89964 1.93811 1.87054 1.96742 1.86445 1.91534 1.91289 1.93527 1.86430 1.94117 1.90803 1.93353 1.92197 1.90879 1.84818 1.94519 1.91413 1.89954 1.92554 1.90802 1.86967 2.12995 2.14714 2.00610 1.95048 1.87005 1.94638 1.89387 1.90151 1.90009 1.34392 -2.79938 -0.69427 -1.80086 0.33903 2.44414 -0.06605 3.07826 3.07882 -0.06006 -0.01265 3.12620 3.06431 -0.08003 2.02173 -0.05068 -2.12833 -1.05610 -3.12851 1.07703 -2.91985 1.25719 -0.98099 1.23927 -0.86688 -3.10506 -0.88193 -2.98807 1.05693 -1.21300 2.97469 0.95033 0.90054 -1.19495 3.06387 2.99407 0.89857 -1.12579 -1.20065 2.98049 0.96560 0.88932 -1.21273 3.05557 3.09729 0.99524 -1.01964 -0.95526 -3.08135 1.17159 1.12778 -0.99831 -3.02856 -3.10031 1.05679 -0.97346 -0.92776 -3.06519 1.17781 1.14627 -0.99117 -3.03135 -3.08299 1.06276 -0.97742 0.95453 3.08539 -1.14606 3.07249 -1.07984 0.97190 -1.18664 0.94422 2.99595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000014 0.004565 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.330732e-08 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 6 11 5 11 23 11 12 24 6 7 13 8 14 9 15 16 10 17 18 10 19 20 21 22 25 26 27 1.923 1.2718 1.4778 1.3979 1.0207 1.397 1.4655 1.0201 1.5538 1.5468 1.1045 1.5336 1.1001 1.5502 1.1052 1.1069 1.5468 1.1107 1.1046 1.5484 1.1065 1.1121 1.1065 1.1069 1.1067 1.102 1.1063 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 11 11 11 12 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 2 2 3 4 4 4 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 23 23 12 24 24 6 7 13 7 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4 25 26 27 26 27 27 121.2444 117.9821 120.7728 121.1246 120.0677 118.705 108.9929 110.037 107.8085 111.5382 107.8268 110.5314 107.4062 109.0478 102.7273 113.6084 109.9979 113.321 112.8038 107.6003 109.1566 108.8427 111.046 107.1774 112.7286 106.8173 109.7428 109.5972 110.8853 106.8195 111.2166 109.3198 110.7832 110.1206 109.3662 105.8993 111.4504 109.6705 108.8359 110.3251 109.3222 107.1256 122.0363 123.0187 114.9447 111.7619 107.1444 111.5089 108.5082 108.9512 108.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 11 23 23 23 5 5 23 23 12 12 24 24 11 11 11 24 24 24 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 13 6 7 13 2 4 2 4 2 3 2 3 25 26 27 25 26 27 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 76.9993 -160.3988 -39.7844 -103.3 19.302 139.9163 -3.8143 176.3576 176.4933 -3.3348 -0.6903 179.1359 175.5772 -4.5966 115.685 -3.0554 -122.0945 -60.6322 -179.3726 61.5884 -167.2837 72.0339 -56.1964 71.0211 -49.6612 -177.8916 -50.5117 -171.194 60.5756 -69.4865 170.4517 54.4628 51.6022 -68.4596 175.5515 171.5531 51.4913 -64.4977 -68.8088 170.7602 55.3155 50.9453 -69.4857 175.0697 177.4472 57.0162 -58.4285 -54.7427 -176.5542 67.1148 64.6021 -57.2094 -173.5403 -177.6443 60.5442 -55.7868 -53.1556 -175.6202 67.485 65.6673 -56.7972 -173.692 -176.6483 60.8871 -56.0077 54.6971 176.7845 -65.658 176.0417 -61.871 55.6866 -67.9806 54.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.346692 0.000000 4.056569 2.315323 0.000000 5.963952 2.322792 2.390813 0.000000 2.700538 2.795114 1.492071 3.757965 0.000000 1.808222 3.132222 2.505961 4.314557 1.549045 0.000000 3.208302 4.274556 2.468902 4.852770 1.538914 2.552690 0.000000 2.708210 4.267693 3.154916 4.825482 2.572028 1.524011 2.972588 0.000000 3.799439 5.149777 3.106290 5.286509 2.560719 2.967076 1.533788 2.539621 0.000000 3.191894 5.346197 3.721505 5.728617 2.987559 2.534823 2.535470 1.533762 1.534071 0.000000 4.637274 1.221844 1.418645 1.420343 2.496864 3.108106 3.787947 3.934935 4.471254 4.858284 0.000000 6.950150 2.776515 3.729241 1.483048 4.963592 5.424016 6.180331 6.068956 6.728894 7.103498 2.468217 0.000000 2.779237 2.587280 2.116221 4.058348 1.127743 2.185968 2.194021 3.518290 3.524137 3.968284 2.683855 5.032538 0.000000 2.369115 2.509670 2.723731 3.934822 2.201191 1.118463 3.520727 2.198009 3.986603 3.515780 2.774124 4.822544 2.546735 0.000000 2.827101 4.861701 3.409539 5.790983 2.160037 2.863106 1.110976 3.403483 2.174021 2.833737 4.602834 7.042200 2.433494 3.875130 0.000000 4.197737 4.553083 2.650502 4.877185 2.181525 3.510183 1.107228 3.977310 2.180629 3.496382 3.953998 6.175916 2.564220 4.356280 1.768812 0.000000 3.692544 4.117820 2.925863 4.176067 2.903363 2.159281 3.426938 1.108651 2.858828 2.181486 3.573979 5.439188 3.925542 2.492018 4.117503 4.256998 0.000000 2.846665 4.901991 4.157447 5.605549 3.522917 2.169174 3.969638 1.109578 3.496085 2.174744 4.743339 6.730645 4.333011 2.543476 4.216496 5.019676 1.767243 0.000000 4.495274 6.178371 4.093124 6.272343 3.508254 3.967635 2.170154 3.494207 1.107608 2.173376 5.492347 7.724390 4.341163 5.030749 2.469890 2.518996 3.864822 4.326263 0.000000 4.609376 5.087629 2.868446 4.738904 2.890407 3.408145 2.181048 2.854628 1.105990 2.177601 4.197515 6.218935 3.929403 4.253339 3.091922 2.492581 2.730620 3.863130 1.763728 0.000000 4.176519 6.193501 4.502750 6.294950 3.995553 3.487737 3.493699 2.174466 2.177619 1.105938 5.608298 7.688092 5.026494 4.349684 3.839021 4.334813 2.484538 2.517812 2.520123 2.484032 0.000000 2.804710 5.873874 4.450200 6.580438 3.403433 2.843167 2.833112 2.171737 2.174450 1.109866 5.562528 7.906732 4.178862 3.867097 2.680082 3.841149 3.091003 2.470851 2.474615 3.089277 1.768769 0.000000 4.586824 3.184017 1.019025 2.577339 2.131755 2.945006 2.615679 3.092208 2.753613 3.461878 2.112755 4.048432 2.993023 3.290704 3.690211 2.751342 2.630067 4.137632 3.705591 2.187572 4.043669 4.363505 0.000000 6.492445 3.183489 2.574602 1.018697 4.059439 4.808937 4.878199 5.154348 5.191808 5.834327 2.105942 2.110005 4.462028 4.627043 5.899660 4.733657 4.442351 6.028701 6.081168 4.489822 6.317377 6.753359 2.452341 0.000000 7.528912 3.266423 4.183161 2.165665 5.407521 6.093901 6.536961 6.855112 7.229358 7.777417 3.013280 1.101229 5.322897 5.568419 7.372368 6.363623 6.291457 7.592141 8.160746 6.727641 8.417322 8.548822 4.558140 2.487846 0.000000 6.610144 2.392640 3.991141 2.137063 4.982259 5.233856 6.359768 6.022719 7.001146 7.204331 2.585418 1.109299 4.920010 4.457522 7.106824 6.487785 5.506840 6.559105 8.044307 6.635751 7.853690 7.910288 4.491749 3.011104 1.782900 0.000000 7.727245 3.725534 4.489147 2.113039 5.787427 6.117273 6.956320 6.557477 7.318897 7.619989 3.330614 1.102563 5.985881 5.490198 7.874137 6.979830 5.789255 7.151521 8.313490 6.699959 8.078063 8.496217 4.614808 2.501895 1.797835 1.788160 0.000000 1.3559509 0.4626624 0.4028874 -9.94617 -9.94341 -9.92206 -9.90167 -9.89939 -9.89671 -9.89373 -9.15715 -6.98218 -6.96929 -6.96905 -0.97680 -0.85194 -0.83060 -0.78917 -0.73104 -0.68104 -0.65889 -0.62376 -0.56084 -0.55345 -0.53663 -0.51109 -0.48714 -0.44760 -0.43073 -0.41485 -0.40228 -0.39688 -0.39253 -0.36787 -0.36344 -0.35350 -0.34596 -0.34086 -0.33980 -0.33252 -0.31414 -0.28886 -0.27687 -0.27607 -0.25063 -0.24079 -0.22789 -0.20891 -0.20465 0.00183 0.01598 0.04060 0.07241 0.09455 0.09868 0.10071 0.10469 0.11561 0.13040 0.13570 0.14001 0.15170 0.16035 0.16979 0.17287 0.17943 0.18434 0.18730 0.19701 0.20333 0.20583 0.21254 0.21833 0.23153 0.23743 0.24183 0.26017 0.27336 0.28541 0.28987 0.29721 0.31144 0.32392 0.34455 0.35234 0.36083 0.36432 0.37567 0.40306 0.40665 0.42922 0.43763 0.44995 0.45845 0.47415 0.48728 0.49959 0.52735 0.54575 0.55057 0.57022 0.60212 0.62316 0.64472 0.64679 0.68516 0.70264 0.74656 0.76622 0.79343 0.80509 0.83675 0.85087 0.85636 0.88334 0.89341 0.91644 0.94936 0.95972 0.97417 1.02828 1.04644 1.05028 1.05487 1.07512 1.09187 1.10372 1.11631 1.12864 1.15683 1.17008 1.18209 1.23427 1.24333 1.29950 1.37879 1.39815 1.42163 1.52284 1.68622 5.93355 5.93701 5.95600 8.75400 22.38904 22.45066 22.54996 22.58841 22.59788 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22407 0.97379 1.01180 1.07688 0.93365 1.79442 1.79434 1.80005 0.22807 0.22820 0.22769 0.81679 0.81416 0.88749 0.77637 0.79535 0.90948 1.13242 0.85929 0.96781 0.83742 1.27777 1.05371 1.09020 0.43472 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0.21505 0.51407 0.26282 0.50176 0.22296 0.51341 0.26095 0.7731 -5.0679 -0.9003 5.2050 -74.2595 -82.8906 -79.6619 -3.1160 -0.8990 -1.0596 4.6778 -3.9532 -0.7246 -3.1160 -0.8990 -1.0596 93.3517 -44.8987 5.2027 25.4411 -34.8619 -4.1878 10.7996 -4.3988 -1.9788 -0.5645 -2426.3231 -778.9897 -397.4731 53.4762 34.4793 70.8700 -0.4061 69.3757 -2.1724 -570.5681 -497.7512 -193.2940 -5.7600 15.3414 30.1513 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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502372 0.000000 4.139329 2.336233 0.000000 6.141540 2.346391 2.356520 0.000000 2.810680 2.846207 1.477799 3.738690 0.000000 1.922984 3.228220 2.468380 4.423024 1.553827 0.000000 3.315605 4.321275 2.478456 4.790870 1.546768 2.563505 0.000000 2.823948 4.377764 3.119758 4.985652 2.583593 1.533595 2.985332 0.000000 3.938184 5.220038 3.101999 5.278384 2.579574 2.992159 1.550183 2.557689 0.000000 3.328000 5.452704 3.707211 5.822316 3.014084 2.564671 2.556922 1.546797 1.548383 0.000000 4.793807 1.271821 1.397939 1.397020 2.506236 3.183317 3.779006 4.024202 4.484139 4.922343 0.000000 7.159271 2.853803 3.726995 1.465484 4.994950 5.535526 6.169465 6.180281 6.718572 7.166992 2.493155 0.000000 2.847074 2.599037 2.098157 3.978485 1.104521 2.164523 2.193359 3.504488 3.530183 3.978131 2.656651 5.053133 0.000000 2.416644 2.628092 2.688272 4.119524 2.189454 1.100085 3.514370 2.213114 4.002467 3.538880 2.892006 5.006090 2.500181 0.000000 2.880602 4.904556 3.408987 5.727740 2.155883 2.844307 1.105219 3.378583 2.175147 2.823288 4.594137 7.045221 2.442976 3.834203 0.000000 4.286505 4.559328 2.678064 4.735176 2.177495 3.514033 1.106930 3.993977 2.204724 3.524338 3.900985 6.106835 2.551453 4.342674 1.780286 0.000000 3.796388 4.181702 2.838465 4.330097 2.869374 2.138064 3.403924 1.110738 2.847319 2.186053 3.621773 5.506002 3.865047 2.495539 4.067383 4.237374 0.000000 2.942237 5.006180 4.107103 5.790587 3.528922 2.171729 3.984721 1.104565 3.520702 2.197914 4.833046 6.859396 4.315364 2.547080 4.197438 5.036007 1.778713 0.000000 4.629098 6.238613 4.091140 6.228138 3.524861 3.994840 2.182269 3.515636 1.106477 2.191000 5.488116 7.685216 4.351067 5.045459 2.483715 2.539715 3.860798 4.361528 0.000000 4.748714 5.139301 2.860512 4.718289 2.904196 3.423150 2.205251 2.864446 1.112058 2.185437 4.192534 6.170329 3.927868 4.266174 3.103908 2.535096 2.706207 3.872653 1.770629 0.000000 4.308322 6.292670 4.479971 6.400438 4.017611 3.512054 3.518213 2.183841 2.193636 1.106501 5.666233 7.735378 5.031423 4.372262 3.837263 4.370361 2.497769 2.540559 2.547769 2.489521 0.000000 2.913189 5.973853 4.428037 6.655740 3.418496 2.863048 2.839705 2.173360 2.181062 1.106938 5.617894 7.975218 4.184509 3.873815 2.657139 3.852360 3.091162 2.496852 2.493043 3.094266 1.780730 0.000000 4.814364 3.248396 1.020710 2.540175 2.154347 3.105466 2.575898 3.322197 2.794926 3.621944 2.110966 4.004139 2.938301 3.479428 3.651546 2.609400 2.859050 4.370563 3.697521 2.227057 4.216220 4.487781 0.000000 6.583818 3.249629 2.528575 1.020133 4.002349 4.793963 4.771144 5.122336 5.058576 5.751536 2.102474 2.150442 4.413224 4.680753 5.800791 4.603912 4.375036 6.001622 5.920970 4.329765 6.216456 6.668237 2.287049 0.000000 7.937308 3.573579 4.360941 2.138936 5.631444 6.374030 6.690083 7.077518 7.328175 7.946987 3.209570 1.106704 5.588169 5.918513 7.565115 6.454545 6.430108 7.826115 8.221892 6.755636 8.537782 8.745848 4.560854 2.559657 0.000000 6.788576 2.345015 3.902313 2.077024 4.941489 5.338703 6.279673 6.171750 6.972568 7.289097 2.517214 1.101954 4.828178 4.653176 7.035107 6.317120 5.629158 6.755195 7.983447 6.578032 7.946471 7.993081 4.425709 2.998890 1.792584 0.000000 7.745985 3.643497 4.373407 2.135523 5.686013 6.033662 6.847227 6.470187 7.195124 7.518943 3.243838 1.106318 5.883065 5.454479 7.765388 6.861997 5.665481 7.056779 8.178266 6.553941 7.959598 8.395282 4.526514 2.560921 1.801109 1.796357 0.000000 1.3105086 0.4495614 0.3870732 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5291 LenP2D= 17754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -957.633145422342 -957.598421675489 0.034723746853 -957.835440941199 -0.237019265710 -957.789438901383 0.046002039817 -957.899944406669 -0.110505505286 -957.922775454781 -0.022831048112 -957.923160489249 -0.000385034469 -957.923208549440 -0.000048060190 -957.923212468169 -0.000003918729 -957.923472229129 -0.000259760960 -957.923473003737 -0.000000774608 -957.923472961353 0.000000042384 -957.923473073068 -0.000000111715 -957.923473075305 -0.000000002237 -957.923473076754 -0.000000001449 -957.923473076783 -0.000000000030 -957.923473076796 -0.000000000013 -957.923473077 17 9.544291095091e+02 -3.962286631399e+03 1.195767548871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04153124e-01 -1.99387647e+00 -3.54213760e-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 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022675574 0.029093247 0.012323865 0.007790128 0.061781596 0.008423195 0.000383856 0.011077392 -0.005686208 0.005330011 0.012348999 0.010451727 0.014455462 0.000960974 0.012579150 0.027770796 -0.007785628 -0.013506464 -0.003442454 0.002179346 0.011507812 -0.002627874 -0.001199153 -0.010610334 -0.005500308 -0.005037213 0.002380798 -0.008921822 -0.003041514 -0.003833432 -0.010740822 -0.065396294 -0.009031271 -0.001705950 0.002355446 -0.010952888 -0.003970127 -0.008426306 -0.010925679 -0.006931195 -0.006134873 0.006125943 0.001336115 -0.001380956 -0.003064547 0.002314811 0.001328627 -0.000985964 0.001710283 -0.001082490 0.001330101 0.002236498 0.000014321 0.001943203 0.000871147 -0.000236767 0.000110046 0.002066188 -0.002584641 -0.002281486 0.000335724 -0.000504900 -0.001057496 0.002276663 -0.000354486 0.000189906 0.002802068 -0.005132806 -0.000344231 -0.005041716 -0.004739039 -0.000464833 0.001516932 -0.001366705 0.004075394 -0.003797735 -0.006117321 0.001505360 0.002158895 -0.000618857 -0.000201668 0.065396294 0.012608526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.936008501705 -957.936016724456 -0.000008222751 -957.936016519296 0.000000205160 -957.936016759914 -0.000000240618 -957.936016763361 -0.000000003447 -957.936016764190 -0.000000000828 -957.936016764230 -0.000000000040 -957.936016764228 0.000000000002 -957.936016764 8 9.541177014131e+02 -3.940111542996e+03 1.184916977815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -100.669625 -18.721097 -14.023297 -14.022169 -10.020965 -9.950677 -9.946015 -9.924659 -9.904009 -9.903440 -9.901913 -9.896720 -9.148451 -6.973549 -6.960986 -6.960760 -0.951132 -0.850968 -0.832940 -0.769948 -0.722205 -0.682264 -0.663054 -0.629689 -0.563971 -0.556357 -0.544129 -0.515831 -0.491449 -0.446812 -0.435972 -0.411598 -0.406825 -0.399065 -0.393134 -0.365569 -0.360128 -0.352795 -0.345638 -0.339772 -0.334673 -0.330443 -0.313264 -0.288840 -0.278560 -0.278291 -0.243984 -0.237782 -0.213482 -0.207392 -0.204691 -0.019994 0.013854 0.029639 0.070726 0.091838 0.098943 0.102557 0.105388 0.110221 0.127375 0.130447 0.140222 0.147831 0.161633 0.168070 0.172748 0.175955 0.178208 0.180140 0.196707 0.201804 0.204207 0.210950 0.220247 0.223395 0.236853 0.237569 0.259176 0.270281 0.283206 0.289236 0.297454 0.314398 0.333556 0.344178 0.347844 0.357647 0.366595 0.379218 0.392577 0.400348 0.425529 0.430893 0.445832 0.451985 0.467513 0.475554 0.492755 0.509550 0.534567 0.558350 0.560565 0.592990 0.623471 0.638120 0.650688 0.679003 0.700654 0.742583 0.767956 0.798792 0.809303 0.816324 0.831617 0.861284 0.875414 0.891272 0.914451 0.946529 0.968343 0.982793 1.037586 1.048478 1.058091 1.062105 1.068978 1.085862 1.112635 1.121540 1.131877 1.159120 1.169143 1.185397 1.226218 1.256215 1.276364 1.358928 1.383099 1.411520 1.522590 1.695860 5.937512 5.939354 5.961004 8.719618 22.375234 22.451353 22.549176 22.585388 22.597194 22.643760 22.662665 22.668523 31.466773 31.509727 41.563842 217.596909 137.017089 29.118101 22.046967 22.045909 15.960558 15.958527 15.959521 15.958400 15.958581 15.957505 15.957182 15.958344 21.398168 20.480395 20.496679 20.496983 2.315646 2.180676 1.886336 1.848415 2.068665 1.477016 1.908907 1.676959 1.429003 1.543119 1.580628 1.418503 1.481079 1.093180 1.216764 1.123590 1.428098 1.134664 1.157209 1.219247 1.551798 1.215683 1.272619 1.435677 1.676990 1.679044 1.401550 1.334834 1.354613 1.373792 2.292511 2.275014 2.133753 2.243514 1.860849 2.452732 2.282298 1.296359 1.282596 1.345580 1.120590 1.337061 1.143243 1.106671 1.307153 1.455959 1.134661 1.053600 1.268148 1.245942 1.463823 1.350786 1.302072 1.287029 1.410803 1.510133 1.292523 1.374464 1.657292 1.170805 1.458575 1.320633 1.259119 1.891492 1.558018 1.481356 1.628797 1.468251 1.854129 1.536404 1.383454 1.739384 2.077323 1.969721 2.336543 2.172186 2.701315 2.163103 1.950715 2.282763 2.529024 2.242159 2.236087 3.177802 2.385280 2.415689 2.072072 2.692703 2.322348 1.956123 2.345062 1.939556 2.468473 2.747920 3.008800 2.623683 2.756237 2.877358 2.716581 2.854073 2.992680 2.824329 3.064909 3.008626 2.997654 3.029171 2.971303 2.906603 2.993087 2.731243 2.663510 2.738486 2.662328 2.710924 2.796348 2.949039 2.782261 2.798840 2.861158 2.865893 2.716920 2.987503 3.662041 3.071671 3.618989 5.116177 16.539076 16.521170 16.556608 34.775955 57.396635 57.419751 57.392878 57.412518 57.412627 57.376232 57.372621 57.387772 80.072726 80.074524 105.846334 561.760059 9.541177014131D+02 PT1593.800S 2018-02-22T21:51:39.000+01:00 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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.036407 -0.263259 -0.419262 -0.405887 -0.039781 -0.472057 -0.446299 -0.402123 -0.412623 -0.382850 0.275487 -0.624871 0.281396 0.342391 0.227038 0.221445 0.207241 0.237447 0.216254 0.178961 0.205940 0.223429 0.280904 0.283452 0.223109 0.275283 0.225641 0.00000 -9.95068 -9.94601 -9.92466 -9.90401 -9.90344 -9.90191 -9.89672 -9.14845 -6.97355 -6.96099 -6.96076 -0.95113 -0.85097 -0.83294 -0.76995 -0.72221 -0.68226 -0.66305 -0.62969 -0.56397 -0.55636 -0.54413 -0.51583 -0.49145 -0.44681 -0.43597 -0.41160 -0.40683 -0.39906 -0.39313 -0.36557 -0.36013 -0.35280 -0.34564 -0.33977 -0.33467 -0.33044 -0.31326 -0.28884 -0.27856 -0.27829 -0.24398 -0.23778 -0.21348 -0.20739 -0.20469 -0.01999 0.01385 0.02964 0.07073 0.09184 0.09894 0.10256 0.10539 0.11022 0.12738 0.13045 0.14022 0.14783 0.16163 0.16807 0.17275 0.17595 0.17821 0.18014 0.19671 0.20180 0.20421 0.21095 0.22025 0.22340 0.23685 0.23757 0.25918 0.27028 0.28321 0.28924 0.29745 0.31440 0.33356 0.34418 0.34784 0.35765 0.36660 0.37922 0.39258 0.40035 0.42553 0.43089 0.44583 0.45198 0.46751 0.47555 0.49276 0.50955 0.53457 0.55835 0.56056 0.59299 0.62347 0.63812 0.65069 0.67900 0.70065 0.74258 0.76796 0.79879 0.80930 0.81632 0.83162 0.86128 0.87541 0.89127 0.91445 0.94653 0.96834 0.98279 1.03759 1.04848 1.05809 1.06210 1.06898 1.08586 1.11263 1.12154 1.13188 1.15912 1.16914 1.18540 1.22622 1.25622 1.27636 1.35893 1.38310 1.41152 1.52259 1.69586 5.93751 5.93935 5.96100 8.71962 22.37523 22.45135 22.54918 22.58539 22.59719 22.64376 22.66267 22.66852 31.46677 31.50973 41.56384 217.59691 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 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 -100.66962 -18.72110 -14.02330 -14.02217 -10.02097 -9.95068 -9.94601 -9.92466 -9.90401 -9.90344 -9.90191 -9.89672 -9.14845 -6.97355 -6.96099 -6.96076 -0.95113 -0.85097 -0.83294 -0.76995 -0.72221 -0.68226 -0.66305 -0.62969 -0.56397 -0.55636 -0.54413 -0.51583 -0.49145 -0.44681 -0.43597 -0.41160 -0.40683 -0.39906 -0.39313 -0.36557 -0.36013 -0.35280 -0.34564 -0.33977 -0.33467 -0.33044 -0.31326 -0.28884 -0.27856 -0.27829 -0.24398 -0.23778 -0.21348 -0.20739 -0.20469 -0.01999 0.01385 0.02964 0.07073 0.09184 0.09894 0.10256 0.10539 0.11022 0.12738 0.13045 0.14022 0.14783 0.16163 0.16807 0.17275 0.17595 0.17821 0.18014 0.19671 0.20180 0.20421 0.21095 0.22025 0.22340 0.23685 0.23757 0.25918 0.27028 0.28321 0.28924 0.29745 0.31440 0.33356 0.34418 0.34784 0.35765 0.36660 0.37922 0.39258 0.40035 0.42553 0.43089 0.44583 0.45198 0.46751 0.47555 0.49276 0.50955 0.53457 0.55835 0.56056 0.59299 0.62347 0.63812 0.65069 0.67900 0.70065 0.74258 0.76796 0.79879 0.80930 0.81632 0.83162 0.86128 0.87541 0.89127 0.91445 0.94653 0.96834 0.98279 1.03759 1.04848 1.05809 1.06210 1.06898 1.08586 1.11263 1.12154 1.13188 1.15912 1.16914 1.18540 1.22622 1.25622 1.27636 1.35893 1.38310 1.41152 1.52259 1.69586 5.93751 5.93935 5.96100 8.71962 22.37523 22.45135 22.54918 22.58539 22.59719 22.64376 22.66267 22.66852 31.46677 31.50973 41.56384 217.59691 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00109 0.00002 -0.00005 0.00018 0.00156 -0.00243 0.01791 0.02255 -0.00152 0.01781 0.00814 0.00030 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-0.14928 -0.12351 -0.06317 0.01535 -0.19554 -0.23805 -0.08977 -0.20885 -0.17615 -0.06244 -0.08468 0.02396 0.17316 -0.39181 0.22565 0.06864 -0.03535 -0.73982 -1.07429 -0.82127 -0.53568 -0.68694 -0.14596 0.35251 -0.35335 -0.34174 0.26048 1.83939 -0.55669 0.12819 0.23463 -0.33240 0.22595 0.02981 -0.01052 -0.09144 0.10971 0.13713 -0.05256 0.37421 0.13188 -0.11830 -0.06607 -0.00369 0.00009 0.00431 -0.02063 -0.01841 -0.01672 -0.16584 -0.01383 0.00885 -0.00274 0.00543 -0.00185 0.01608 -0.03265 -0.00055 -0.00422 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22405 0.97398 1.01218 1.07704 0.93572 1.79428 1.79369 1.79963 0.22853 0.22866 0.22810 0.80944 0.80069 0.87741 0.81364 0.82832 0.93092 1.13250 0.85923 0.96948 0.85777 1.27874 1.01225 1.09551 0.45459 0.23322 0.41954 1.15912 0.83122 0.81651 0.71884 0.96014 0.96716 1.19353 0.16676 0.14906 0.48299 1.15910 0.83131 0.81566 0.70103 0.96095 0.95938 1.20184 0.14539 0.15506 0.48814 1.17439 0.81412 0.73171 0.58060 0.80748 0.88210 0.89205 0.02430 0.03510 0.07928 1.17460 0.81386 0.73159 0.76660 0.81836 0.81535 0.87557 0.16047 0.14515 0.10700 1.17427 0.81421 0.72008 0.65517 0.89720 0.88243 0.88789 0.15669 0.13013 0.14155 1.17428 0.81424 0.72385 0.61853 0.89138 0.88817 0.88471 0.13917 0.11751 0.13547 1.17430 0.81427 0.72252 0.62396 0.89466 0.88272 0.87431 0.17439 0.15061 0.09873 1.17429 0.81429 0.72248 0.62381 0.88773 0.88708 0.88323 0.14776 0.12382 0.11114 1.17450 0.81449 0.79304 0.11440 0.84829 0.86145 0.78251 0.08993 0.05092 0.15599 1.17424 0.81445 0.73132 0.69594 0.79197 0.95920 0.93696 0.09138 0.21556 0.19471 0.51164 0.19329 0.51087 0.15688 0.51004 0.25681 0.51345 0.27032 0.50954 0.28485 0.51184 0.25200 0.51433 0.26998 0.51599 0.30874 0.51504 0.28207 0.51107 0.26578 0.49821 0.21632 0.49910 0.21433 0.51196 0.26610 0.50241 0.21719 0.51218 0.26768 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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.100093 -0.312844 -0.445318 -0.417842 -0.021115 -0.408561 -0.459625 -0.387307 -0.410488 -0.375612 0.314495 -0.605717 0.295076 0.332250 0.233153 0.216236 0.205606 0.236167 0.215689 0.175268 0.202896 0.223152 0.285478 0.286568 0.221940 0.280404 0.220144 0.00000 3.88062790e-01 -2.40715448e+00 -4.26364560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9864 -6.1184 -1.0837 6.2914 -76.2722 -83.6322 -78.6794 -3.5649 -1.9373 -1.1214 3.2557 -4.1043 0.8485 -3.5649 -1.9373 -1.1214 95.4457 -56.7295 2.3135 28.2810 -41.9714 -9.1247 13.5188 -8.4414 -2.2260 1.5112 -2523.0532 -837.7402 -382.5105 80.2479 14.1348 93.9460 -4.9010 51.9947 -5.3754 -603.3859 -506.6963 -199.2144 -2.2315 11.8095 33.9705 0 -957.9360168 7.198E-9 2.901E-5 2.4205467,-3.0514107,0.630864,-2.6504039,-1.4403219,-0.8336965 C01 [X(C8H15Cl1N2O1)] 0.3880628 -2.4071545 -0.4263646 @ -0.000021876 0.000002306 0.000015548 -0.000017662 -0.000129255 0.000004351 0.000068905 -0.000081969 0.000023238 -0.000020270 0.000000300 0.000039531 -0.000067832 0.000029821 -0.000002700 0.000013837 -0.000029086 -0.000012810 0.000006240 0.000000264 -0.000017692 0.000018206 0.000019110 0.000014729 -0.000011342 0.000027617 -0.000006117 0.000003920 -0.000004230 -0.000000522 0.000031174 0.000149564 -0.000018368 0.000001702 -0.000007624 0.000007081 0.000000119 -0.000004862 -0.000006361 0.000004335 0.000006181 0.000011285 -0.000011137 -0.000010399 0.000001606 -0.000007426 -0.000006967 -0.000004583 0.000005237 0.000003674 -0.000012247 0.000007330 0.000008753 0.000003061 -0.000002155 -0.000009634 -0.000015402 -0.000001619 -0.000006817 -0.000011995 0.000002043 0.000006199 -0.000009904 -0.000001718 0.000001100 -0.000005042 -0.000027214 0.000019872 -0.000010679 0.000008170 0.000010313 -0.000008827 -0.000000566 -0.000004131 0.000004944 0.000005875 -0.000000689 0.000012505 0.000013724 0.000010590 0.000005368 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000257670 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27125.inp" -scrdir="/scratch/" chk=000257670-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 000257670 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 35 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000571 0.000121 0.105275 0.033327 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.471110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.1407928370 158 360 158 51 51 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 27 27 27 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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502372 0.000000 4.139330 2.336233 0.000000 6.141539 2.346391 2.356520 0.000000 2.810680 2.846207 1.477800 3.738690 0.000000 1.922985 3.228220 2.468380 4.423023 1.553827 0.000000 3.315605 4.321276 2.478457 4.790870 1.546769 2.563505 0.000000 2.823949 4.377764 3.119759 4.985652 2.583593 1.533595 2.985333 0.000000 3.938185 5.220038 3.101999 5.278384 2.579574 2.992160 1.550183 2.557690 0.000000 3.328001 5.452704 3.707212 5.822316 3.014085 2.564671 2.556922 1.546797 1.548383 0.000000 4.793807 1.271820 1.397939 1.397020 2.506237 3.183317 3.779007 4.024202 4.484139 4.922344 0.000000 7.159272 2.853803 3.726995 1.465484 4.994951 5.535526 6.169465 6.180282 6.718573 7.166992 2.493155 0.000000 2.847073 2.599037 2.098158 3.978485 1.104520 2.164522 2.193360 3.504488 3.530183 3.978131 2.656652 5.053134 0.000000 2.416644 2.628092 2.688272 4.119524 2.189454 1.100085 3.514370 2.213114 4.002467 3.538880 2.892006 5.006091 2.500179 0.000000 2.880602 4.904556 3.408987 5.727740 2.155883 2.844307 1.105220 3.378583 2.175147 2.823289 4.594138 7.045221 2.442976 3.834202 0.000000 4.286506 4.559328 2.678063 4.735176 2.177495 3.514033 1.106930 3.993977 2.204724 3.524338 3.900986 6.106835 2.551453 4.342673 1.780287 0.000000 3.796388 4.181701 2.838465 4.330097 2.869374 2.138064 3.403925 1.110738 2.847320 2.186053 3.621772 5.506002 3.865046 2.495538 4.067383 4.237374 0.000000 2.942237 5.006179 4.107104 5.790587 3.528922 2.171729 3.984721 1.104565 3.520702 2.197914 4.833047 6.859397 4.315363 2.547080 4.197437 5.036007 1.778713 0.000000 4.629099 6.238614 4.091141 6.228138 3.524862 3.994840 2.182269 3.515637 1.106477 2.191001 5.488116 7.685217 4.351068 5.045459 2.483715 2.539715 3.860799 4.361528 0.000000 4.748714 5.139301 2.860511 4.718289 2.904196 3.423149 2.205251 2.864446 1.112058 2.185437 4.192534 6.170329 3.927868 4.266173 3.103908 2.535096 2.706207 3.872653 1.770629 0.000000 4.308323 6.292670 4.479971 6.400438 4.017612 3.512055 3.518213 2.183841 2.193636 1.106501 5.666234 7.735378 5.031423 4.372262 3.837263 4.370361 2.497770 2.540559 2.547770 2.489521 0.000000 2.913190 5.973853 4.428037 6.655740 3.418496 2.863048 2.839705 2.173360 2.181062 1.106938 5.617894 7.975219 4.184508 3.873814 2.657139 3.852360 3.091163 2.496852 2.493044 3.094265 1.780730 0.000000 4.814364 3.248396 1.020710 2.540175 2.154348 3.105466 2.575899 3.322197 2.794927 3.621944 2.110966 4.004139 2.938302 3.479428 3.651547 2.609400 2.859050 4.370563 3.697521 2.227057 4.216221 4.487782 0.000000 6.583818 3.249629 2.528574 1.020133 4.002350 4.793963 4.771144 5.122336 5.058576 5.751536 2.102474 2.150442 4.413224 4.680753 5.800792 4.603911 4.375036 6.001623 5.920970 4.329765 6.216456 6.668237 2.287049 0.000000 7.937308 3.573579 4.360941 2.138935 5.631444 6.374029 6.690083 7.077518 7.328175 7.946986 3.209569 1.106704 5.588169 5.918513 7.565115 6.454544 6.430107 7.826115 8.221892 6.755636 8.537783 8.745848 4.560853 2.559657 0.000000 6.788576 2.345015 3.902313 2.077024 4.941490 5.338703 6.279674 6.171751 6.972568 7.289098 2.517214 1.101955 4.828179 4.653176 7.035108 6.317120 5.629158 6.755196 7.983448 6.578032 7.946472 7.993082 4.425709 2.998890 1.792585 0.000000 7.745985 3.643498 4.373407 2.135524 5.686014 6.033662 6.847228 6.470188 7.195125 7.518944 3.243838 1.106318 5.883065 5.454480 7.765388 6.861997 5.665481 7.056780 8.178267 6.553941 7.959598 8.395283 4.526514 2.560921 1.801109 1.796358 0.000000 C8H15ClN2O 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 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,12.1/rA:27ClO1NNCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s2s3s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3105081 0.4495614 0.3870732 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= 5671 NPrTT= 27791 LenC2= 5291 LenP2D= 17754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -957.645632367461 -957.551133959197 0.094498408264 -957.827184143970 -0.276050184773 -957.826842570011 0.000341573959 -957.884223662449 -0.057381092437 -957.934738390632 -0.050514728184 -957.935683611072 -0.000945220439 -957.935852607749 -0.000168996677 -957.935862056554 -0.000009448805 -957.936056873005 -0.000194816451 -957.936056150488 0.000000722517 -957.936057314314 -0.000001163826 -957.936057366869 -0.000000052555 -957.936057401715 -0.000000034846 -957.936057403350 -0.000000001635 -957.936057403400 -0.000000000050 -957.936057403420 -0.000000000020 -957.936057403 17 9.541174123134e+02 -3.940111286951e+03 1.184917024397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.37D+02 5.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 5.82D+01 2.68D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 1.25D-01 4.67D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 6.15D-05 7.56D-04. 44 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 4.92D-09 6.64D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.99D-13 3.71D-08. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 1.58D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.342 5.784 107.157 6.499 3.129 86.995 200.135 22.445 197.119 18.122 13.042 136.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.400S 2018-02-22T21:56:23.000+01:00 -100.66961 -18.72109 -14.02330 -14.02216 -10.02097 -9.95068 -9.94602 -9.92465 -9.90402 -9.90345 -9.90193 -9.89674 -9.14844 -6.97354 -6.96098 -6.96075 -0.95113 -0.85096 -0.83294 -0.76995 -0.72221 -0.68226 -0.66305 -0.62968 -0.56397 -0.55636 -0.54413 -0.51583 -0.49145 -0.44683 -0.43598 -0.41160 -0.40682 -0.39907 -0.39313 -0.36557 -0.36012 -0.35280 -0.34564 -0.33977 -0.33467 -0.33044 -0.31327 -0.28884 -0.27856 -0.27829 -0.24398 -0.23777 -0.21348 -0.20739 -0.20469 -0.01998 0.01386 0.02964 0.07072 0.09183 0.09894 0.10255 0.10538 0.11021 0.12738 0.13044 0.14021 0.14784 0.16163 0.16807 0.17275 0.17595 0.17821 0.18013 0.19669 0.20180 0.20420 0.21095 0.22025 0.22339 0.23685 0.23756 0.25918 0.27029 0.28321 0.28923 0.29746 0.31442 0.33357 0.34420 0.34783 0.35765 0.36661 0.37920 0.39253 0.40030 0.42551 0.43090 0.44577 0.45197 0.46751 0.47556 0.49275 0.50955 0.53458 0.55835 0.56059 0.59299 0.62347 0.63812 0.65065 0.67898 0.70066 0.74262 0.76797 0.79877 0.80930 0.81631 0.83161 0.86129 0.87542 0.89128 0.91444 0.94652 0.96835 0.98279 1.03759 1.04850 1.05811 1.06211 1.06897 1.08587 1.11264 1.12154 1.13187 1.15911 1.16913 1.18540 1.22621 1.25619 1.27635 1.35893 1.38309 1.41150 1.52258 1.69588 5.93754 5.93944 5.96099 8.71962 22.37523 22.45134 22.54919 22.58538 22.59718 22.64375 22.66265 22.66851 31.46677 31.50973 41.56384 217.59692 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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.100091 -0.312817 -0.445374 -0.417775 -0.021347 -0.408363 -0.459643 -0.387309 -0.410479 -0.375788 0.314412 -0.605691 0.295050 0.332227 0.233201 0.216298 0.205657 0.236190 0.215703 0.175305 0.202895 0.223204 0.285498 0.286573 0.221929 0.280418 0.220119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C -0.100091 -0.312817 -0.159876 -0.131202 0.273703 -0.076137 -0.010144 0.054538 -0.019472 0.050311 0.314412 0.116775 0.00000 6.80110466e-01 2.34987417e+00 3.77081709e-01 1.38342237e+02 5.78402451e+00 1.07156981e+02 6.49940169e+00 3.12947372e+00 8.69945085e+01 -15.0422 -4.7243 0.0017 0.0020 0.0020 20.5158 43.7676 57.1024 71.2832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3722 56.9592 71.1791 115.8124 132.3797 139.4749 186.5459 210.7978 237.3921 263.6262 307.9428 327.1101 353.8221 371.2473 455.3146 484.3897 509.6396 516.5786 629.6905 667.5826 698.3666 715.1698 797.4952 804.6210 861.2642 865.5039 887.0929 939.4729 991.6729 1008.6455 1052.5915 1059.1012 1085.2685 1117.3501 1127.5406 1130.6508 1138.4556 1155.2131 1183.9869 1212.0469 1224.0291 1250.6407 1274.3203 1296.6928 1322.0768 1333.1811 1335.5800 1349.5490 1355.1178 1363.4147 1421.3686 1442.3799 1443.8928 1456.3444 1467.2198 1469.2657 1479.8382 1488.1130 1523.6164 1630.4304 2944.7857 2969.2178 2970.5018 2989.7218 2998.2751 3030.4219 3041.6996 3046.0784 3049.0003 3057.4582 3064.1835 3099.0793 3105.7026 3545.4732 3561.2889 3.6707 4.1641 5.7238 1.1233 3.3709 3.2904 3.3026 4.8154 2.4612 4.3579 1.3211 2.8693 2.0298 3.0950 2.2312 3.7286 3.1153 1.3524 2.9642 2.9164 3.8473 8.4100 3.1684 1.7239 2.4534 2.4698 1.6981 2.7701 2.6938 2.4698 1.6158 1.8630 1.7717 1.2302 1.2817 1.4852 1.8257 1.9541 2.4670 1.1954 1.6051 1.2515 1.2508 1.8198 1.5170 1.3155 1.4826 1.4133 1.4462 1.3939 1.1656 1.0951 1.4745 1.1056 1.2810 1.0919 1.1474 1.0517 1.6239 5.1411 1.0680 1.0660 1.0356 1.0614 1.0629 1.0911 1.0863 1.1027 1.0995 1.0978 1.1005 1.0887 1.0971 1.0775 1.0771 0.0041 0.0080 0.0171 0.0089 0.0348 0.0377 0.0677 0.1261 0.0817 0.1784 0.0738 0.1809 0.1497 0.2513 0.2725 0.5155 0.4767 0.2126 0.6925 0.7658 1.1055 2.5343 1.1873 0.6576 1.0722 1.0901 0.7873 1.4405 1.5608 1.4805 1.0547 1.2312 1.2294 0.9049 0.9601 1.1186 1.3941 1.5364 2.0376 1.0347 1.4169 1.1533 1.1967 1.8028 1.5622 1.3776 1.5581 1.5166 1.5647 1.5266 1.3874 1.3423 1.8112 1.3816 1.6248 1.3888 1.4804 1.3722 2.2211 8.0522 5.4569 5.5370 5.3838 5.5898 5.6296 5.9035 5.9214 6.0282 6.0223 6.0466 6.0881 6.1604 6.2349 7.9800 8.0483 5.4705 8.1113 0.8425 1.1057 3.1695 3.7532 3.2132 3.4983 1.2932 1.0750 5.7881 22.2043 8.3009 2.9786 2.5602 6.7583 43.1271 196.9572 6.6381 25.8465 0.0340 13.4574 1.9914 11.3196 8.6644 5.5147 7.9914 22.8728 2.5187 14.5695 2.4249 1.5074 3.1451 3.5512 3.4504 31.9312 2.0999 5.9848 11.1596 10.3712 166.1746 8.7466 1.1568 42.5250 11.0043 11.3703 0.2120 0.8113 4.0663 5.0837 31.8246 12.2936 50.6184 26.5163 213.5752 54.9386 48.3317 21.5776 314.7177 159.8959 46.1277 32.6613 96.7188 25.8604 33.0181 61.7815 16.1355 47.2465 33.4315 18.4208 39.2552 3.1394 1.6760 11.7462 13.4531 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.03 -0.08 -0.01 0.23 -0.01 0.01 -0.18 -0.03 0.03 -0.08 -0.02 0.00 -0.11 0.06 -0.04 -0.09 -0.07 0.02 -0.01 0.17 -0.06 -0.01 0.01 -0.01 0.06 0.12 -0.03 0.11 -0.04 0.01 0.00 -0.07 0.02 0.12 -0.08 0.02 -0.15 0.08 -0.07 -0.17 -0.10 0.03 0.04 -0.14 0.04 -0.04 0.22 -0.08 -0.08 0.23 -0.08 0.02 -0.03 -0.01 0.13 0.04 -0.01 0.00 0.21 -0.05 0.15 0.08 -0.01 0.18 0.01 0.03 -0.30 0.01 0.03 -0.29 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