Gaussian 09 GINC-KIMIK2028 CBGUSER 000138380 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-876.inp" -scrdir="/scratch/" chk=000138380.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 3 4 7 10 5 6 8 11 5 12 13 6 14 15 16 17 18 19 8 9 20 21 22 23 1.5461 1.546 1.521 1.0944 1.5445 1.5446 1.5146 1.094 1.5468 1.0972 1.0965 1.547 1.0966 1.0971 1.0966 1.0972 1.0971 1.0966 1.3455 1.4881 1.0822 1.0944 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 12 1 1 1 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 1 1 8 2 2 7 7 7 7 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 6 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 9 9 7 20 20 21 22 23 22 23 23 107.726 107.3039 111.0348 107.3242 111.0369 112.1966 107.9095 107.3424 111.329 107.3278 111.3218 111.4053 109.9308 110.3541 110.3599 109.5914 109.7972 106.7549 109.9251 110.3661 110.3555 109.8008 109.5824 106.7587 109.8381 110.4027 110.4039 109.8279 109.5637 106.7551 109.839 110.4057 110.395 109.5753 109.8191 106.7575 114.0995 120.1522 125.7482 114.6394 121.7291 123.6314 110.3173 111.7191 110.3148 107.9203 108.5444 107.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 4 4 10 10 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 1 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 9 8 9 8 9 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 7 20 7 20 7 20 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 2 20 2 20 21 22 23 21 22 23 -60.218 178.7882 61.0365 55.0607 -65.9332 176.3151 178.0001 57.0062 -60.7455 60.2829 -60.9763 -178.7372 -54.9823 -176.2415 65.9976 -177.9364 60.8044 -56.9565 -57.7589 122.2675 57.7868 -122.1868 -179.9779 0.0485 60.2953 -60.9646 -178.7735 -55.0981 -176.358 65.8331 -177.2652 61.4748 -56.334 -60.2274 178.8252 61.0171 55.1756 -65.7718 176.4201 177.3287 56.3813 -61.4268 57.9028 -122.15 -57.8765 122.0707 -179.9776 -0.0304 0.0131 121.6175 -121.423 121.4642 -116.9314 0.0282 -121.5781 0.0263 116.9858 -0.1294 121.3169 -121.719 121.4681 -117.0856 -0.1216 -121.5729 -0.1265 116.8375 -0.0294 -179.9754 179.9424 -0.0036 -59.971 179.985 59.9433 120.0588 0.0147 -120.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3370 LenP2D= 12516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.29D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00534 0.00923 0.01086 0.01587 0.01642 0.01905 0.02059 0.03222 0.03548 0.03958 0.04395 0.04660 0.04883 0.04998 0.05060 0.05294 0.05336 0.07168 0.07172 0.07416 0.07499 0.07684 0.07704 0.07728 0.07777 0.07978 0.08459 0.09021 0.09376 0.11161 0.12644 0.15732 0.16000 0.16023 0.16202 0.17183 0.19317 0.21997 0.24610 0.25615 0.25996 0.26241 0.27048 0.28032 0.28261 0.30411 0.33990 0.33997 0.34000 0.34041 0.34052 0.34060 0.34065 0.34165 0.34210 0.34275 0.34301 0.34341 0.34601 0.35356 0.35834 0.51504 RFO step: Lambda=-7.48838271D-07. 1 2 0.00048249 0.00000019 0.00000023 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.95725 2.95724 2.88632 2.09146 2.95813 2.95815 2.87493 2.08854 2.95697 2.08901 2.09286 2.95700 2.09286 2.08900 2.09310 2.08808 2.08808 2.09309 2.57857 2.85211 2.07208 2.09521 2.08778 2.09521 1.87688 1.89406 1.92428 1.89417 1.92430 1.94833 1.87409 1.89074 1.92590 1.89069 1.92586 1.95424 1.90884 1.91322 1.90210 1.93400 1.93477 1.87035 1.90885 1.90201 1.91327 1.93477 1.93402 1.87034 1.90459 1.90683 1.91093 1.93495 1.93369 1.87246 1.90457 1.91090 1.90690 1.93366 1.93493 1.87249 1.97029 2.10892 2.20398 2.00348 2.12525 2.15446 1.94182 1.95050 1.94186 1.88430 1.85717 1.88432 -1.06911 3.09045 1.04850 0.97668 -1.14695 3.09429 3.11554 0.99190 -1.05004 1.06931 -1.04824 -3.09017 -0.97640 -3.09396 1.14730 -3.11534 1.05029 -0.99163 -1.01737 2.12410 1.01731 -2.12440 -3.14158 -0.00010 1.08068 -1.03746 -3.08337 -0.95779 -3.07593 1.16134 -3.10283 1.06222 -0.98370 -1.08046 3.08366 1.03769 0.95804 -1.16103 3.07619 3.10302 0.98396 -1.06201 1.01385 -2.12770 -1.01388 2.12775 -3.14157 0.00006 -0.00508 2.09589 -2.11033 2.10598 -2.07624 0.00073 -2.10279 -0.00183 2.07514 0.00473 2.10991 -2.09630 2.10234 -2.07566 0.00132 -2.10642 -0.00123 2.07574 -0.00001 3.14154 -3.14148 0.00007 -1.03376 -3.14154 1.03383 2.10770 -0.00008 -2.10790 0.00015 0.00015 -0.00006 -0.00015 0.00019 0.00019 -0.00009 -0.00012 -0.00011 -0.00003 -0.00005 -0.00011 -0.00005 -0.00003 -0.00008 -0.00002 -0.00002 -0.00008 0.00007 0.00011 -0.00006 -0.00007 -0.00007 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00014 -0.00013 0.00003 0.00005 -0.00008 0.00004 0.00005 0.00004 -0.00006 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00014 0.00014 -0.00032 0.00005 0.00017 0.00017 -0.00033 0.00003 -0.00016 -0.00006 -0.00005 -0.00017 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00005 0.00008 -0.00017 -0.00004 0.00002 -0.00006 0.00002 -0.00014 0.00004 -0.00006 0.00004 -0.00007 0.00018 -0.00031 0.00010 -0.00012 0.00011 -0.00012 0.00031 0.00004 -0.00015 -0.00024 0.00011 0.00013 0.00011 0.00004 -0.00024 -0.00016 0.00013 0.00010 0.00011 -0.00002 -0.00023 -0.00020 0.00018 0.00012 0.00015 -0.00002 -0.00020 -0.00024 0.00012 0.00018 0.00015 -0.00004 0.00016 -0.00012 0.00011 -0.00002 -0.00009 0.00004 -0.00005 0.00004 0.00009 -0.00020 0.00009 0.00007 0.00000 0.00010 0.00006 0.00000 0.00010 0.00027 0.00021 0.00030 -0.00009 -0.00012 -0.00003 -0.00008 -0.00012 -0.00003 -0.00029 -0.00033 -0.00023 0.00006 0.00005 -0.00006 -0.00007 0.00000 -0.00001 0.00028 0.00021 0.00028 0.00026 0.00019 0.00026 -0.00012 -0.00019 -0.00012 -0.00030 -0.00031 -0.00024 -0.00029 -0.00029 -0.00022 0.00010 0.00009 0.00016 -0.00012 -0.00011 0.00013 0.00013 0.00000 0.00001 -0.00018 -0.00036 0.00002 -0.00027 -0.00045 -0.00008 0.00002 -0.00017 0.00021 0.00021 0.00002 0.00040 0.00002 -0.00016 0.00022 0.00031 0.00012 0.00050 0.00000 0.00000 0.00001 0.00000 0.00010 0.00000 -0.00010 0.00009 -0.00001 -0.00011 0.00054 0.00054 -0.00008 -0.00042 0.00083 0.00082 -0.00034 -0.00035 -0.00052 -0.00006 -0.00012 -0.00052 -0.00013 -0.00006 -0.00021 -0.00003 -0.00003 -0.00020 0.00017 0.00035 -0.00013 -0.00017 -0.00017 -0.00018 -0.00034 0.00004 -0.00016 0.00003 -0.00016 0.00057 -0.00011 -0.00018 -0.00002 -0.00015 -0.00002 0.00045 0.00010 -0.00013 0.00049 -0.00013 0.00018 -0.00051 0.00009 0.00051 -0.00015 0.00018 -0.00013 -0.00050 0.00013 0.00004 0.00036 0.00018 -0.00020 -0.00051 0.00013 0.00038 0.00000 -0.00020 0.00019 -0.00051 0.00010 0.00053 -0.00062 0.00012 0.00038 -0.00050 0.00027 0.00024 0.00027 -0.00041 0.00001 -0.00041 -0.00036 -0.00018 0.00022 -0.00049 -0.00031 0.00009 0.00014 0.00032 0.00072 0.00029 -0.00030 0.00009 0.00041 -0.00018 0.00021 -0.00021 -0.00080 -0.00041 0.00017 0.00019 -0.00019 -0.00017 -0.00001 0.00000 -0.00050 -0.00082 -0.00044 -0.00017 -0.00050 -0.00011 -0.00060 -0.00093 -0.00055 0.00042 0.00035 0.00074 0.00008 0.00000 0.00040 0.00053 0.00045 0.00085 -0.00015 -0.00016 0.00015 0.00014 -0.00001 -0.00001 0.00042 0.00066 0.00001 0.00023 0.00047 -0.00017 -0.00037 -0.00012 -0.00077 -0.00029 0.00014 -0.00050 0.00051 0.00095 0.00030 -0.00008 0.00035 -0.00029 0.00002 0.00002 0.00000 0.00000 -0.00022 -0.00004 0.00014 -0.00020 -0.00002 0.00016 0.00068 0.00068 -0.00040 -0.00036 0.00101 0.00099 -0.00068 -0.00032 -0.00069 -0.00012 -0.00017 -0.00069 -0.00017 -0.00012 -0.00025 -0.00009 -0.00009 -0.00025 0.00024 0.00018 -0.00017 -0.00015 -0.00024 -0.00016 -0.00048 0.00009 -0.00023 0.00007 -0.00023 0.00075 -0.00042 -0.00007 -0.00014 -0.00004 -0.00014 0.00076 0.00014 -0.00028 0.00025 -0.00002 0.00031 -0.00040 0.00014 0.00027 -0.00031 0.00031 -0.00003 -0.00039 0.00011 -0.00020 0.00016 0.00037 -0.00009 -0.00036 0.00011 0.00019 -0.00023 -0.00008 0.00038 -0.00037 0.00006 0.00069 -0.00075 0.00023 0.00036 -0.00059 0.00030 0.00019 0.00031 -0.00033 -0.00020 -0.00033 -0.00030 -0.00018 0.00032 -0.00043 -0.00031 0.00019 0.00041 0.00053 0.00103 0.00020 -0.00043 0.00006 0.00033 -0.00030 0.00018 -0.00050 -0.00113 -0.00064 0.00023 0.00024 -0.00025 -0.00024 -0.00002 -0.00001 -0.00021 -0.00061 -0.00015 0.00009 -0.00031 0.00015 -0.00072 -0.00112 -0.00066 0.00012 0.00004 0.00051 -0.00021 -0.00029 0.00018 0.00063 0.00054 0.00101 -0.00028 -0.00027 0.00027 0.00028 -0.00001 -0.00001 0.00024 0.00030 0.00003 -0.00004 0.00002 -0.00024 -0.00035 -0.00029 -0.00056 -0.00009 0.00016 -0.00011 0.00053 0.00078 0.00051 0.00023 0.00048 0.00021 0.00002 0.00002 0.00001 0.00001 -0.00012 -0.00004 0.00004 -0.00010 -0.00002 0.00005 2.95793 2.95792 2.88591 2.09110 2.95914 2.95914 2.87425 2.08822 2.95628 2.08889 2.09269 2.95631 2.09269 2.08888 2.09284 2.08798 2.08798 2.09284 2.57881 2.85229 2.07191 2.09505 2.08754 2.09505 1.87640 1.89415 1.92405 1.89424 1.92407 1.94908 1.87367 1.89066 1.92576 1.89066 1.92572 1.95500 1.90898 1.91294 1.90234 1.93397 1.93507 1.86995 1.90899 1.90228 1.91296 1.93507 1.93400 1.86995 1.90470 1.90664 1.91109 1.93531 1.93360 1.87210 1.90469 1.91108 1.90667 1.93358 1.93531 1.87212 1.97035 2.10961 2.20323 2.00371 2.12561 2.15387 1.94212 1.95069 1.94217 1.88397 1.85698 1.88399 -1.06940 3.09027 1.04882 0.97625 -1.14726 3.09447 3.11595 0.99243 -1.04901 1.06952 -1.04867 -3.09010 -0.97607 -3.09426 1.14749 -3.11584 1.04916 -0.99228 -1.01714 2.12435 1.01706 -2.12464 3.14159 -0.00011 1.08046 -1.03807 -3.08353 -0.95770 -3.07624 1.16149 -3.10355 1.06110 -0.98436 -1.08034 3.08370 1.03819 0.95783 -1.16131 3.07637 3.10365 0.98450 -1.06100 1.01358 -2.12797 -1.01361 2.12803 -3.14158 0.00006 -0.00484 2.09618 -2.11030 2.10594 -2.07622 0.00048 -2.10314 -0.00212 2.07458 0.00464 2.11008 -2.09640 2.10288 -2.07488 0.00183 -2.10619 -0.00076 2.07595 0.00001 3.14156 -3.14147 0.00008 -1.03388 -3.14157 1.03386 2.10759 -0.00010 -2.10785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000047 0.001784 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.611533e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 3 4 7 10 5 6 8 11 5 12 13 6 14 15 16 17 18 19 8 9 20 21 22 23 1.5649 1.5649 1.5274 1.1068 1.5654 1.5654 1.5213 1.1052 1.5648 1.1055 1.1075 1.5648 1.1075 1.1055 1.1076 1.105 1.105 1.1076 1.3645 1.5093 1.0965 1.1087 1.1048 1.1087 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 12 1 1 1 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 1 1 8 2 2 7 7 7 7 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 6 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 9 9 7 20 20 21 22 23 22 23 23 107.5372 108.5217 110.2532 108.5278 110.2541 111.631 107.3774 108.3314 110.3459 108.3288 110.3438 111.9694 109.3687 109.6194 108.982 110.8098 110.854 107.163 109.3692 108.9771 109.6225 110.854 110.8113 107.1628 109.1251 109.2536 109.4882 110.8643 110.7922 107.2841 109.1241 109.4865 109.2574 110.7904 110.8635 107.2857 112.8891 120.8321 126.2788 114.7912 121.7676 123.4413 111.2581 111.7556 111.2601 107.9625 106.4082 107.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 4 4 10 10 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 9 8 9 8 9 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 7 20 7 20 7 20 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 2 20 2 20 21 22 23 21 22 -61.2553 177.0696 60.0748 55.9595 -65.7157 177.2895 178.5071 56.8319 -60.1629 61.2672 -60.06 -177.0535 -55.9436 -177.2708 65.7357 -178.4957 60.1771 -56.8164 -58.2912 121.7021 58.2878 -121.7189 180.0009 -0.0058 61.9183 -59.442 -176.6644 -54.8775 -176.2377 66.5399 -177.7791 60.8606 -56.3618 -61.9059 176.6807 59.4551 54.8916 -66.5219 176.2526 177.7902 56.3768 -60.8487 58.0895 -121.9082 -58.0913 121.911 -179.9987 0.0036 -0.2909 120.0854 -120.913 120.6638 -118.9599 0.0417 -120.4811 -0.1049 118.8968 0.2709 120.889 -120.109 120.4554 -118.9266 0.0755 -120.6888 -0.0707 118.9313 -0.0007 179.997 -179.9935 0.0041 -59.2301 -179.9968 59.2339 120.7622 -0.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.598027 0.000000 1.546073 2.529788 0.000000 1.546018 2.529947 2.497201 0.000000 2.532494 1.544522 1.546839 2.937390 0.000000 2.532457 1.544582 2.938037 1.546957 2.497703 0.000000 1.520956 2.409062 2.470327 2.470604 2.860779 2.860266 0.000000 2.407281 1.514569 2.855713 2.856360 2.464561 2.464378 1.345527 0.000000 2.608002 3.844618 3.647804 3.647435 4.249700 4.248473 1.488141 2.522822 0.000000 1.094416 3.691895 2.191521 2.191498 3.494178 3.494180 2.183746 3.345736 2.695809 0.000000 3.690954 1.093965 3.493647 3.493773 2.193499 2.193462 3.339007 2.167967 4.677240 4.784180 0.000000 2.185033 3.270396 1.097239 3.465328 2.175973 3.942375 2.759252 3.265159 3.607823 2.518366 4.153375 0.000000 2.184590 3.272682 1.096547 2.740626 2.178094 3.325542 3.436464 3.853325 4.568607 2.541300 4.176641 1.760695 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4.119670 4.886812 4.886870 4.121068 4.246885 3.337937 3.336432 4.246196 0.000000 2.891386 4.434191 3.652174 4.215583 4.480001 4.949388 2.131516 3.227017 1.094433 2.725089 5.305988 3.307872 4.519617 4.991437 4.315557 5.513107 4.568348 5.341146 5.905960 3.579826 0.000000 3.535592 4.171206 4.443970 4.443707 4.761026 4.759665 2.149184 2.680421 1.094811 3.766569 4.805661 4.359908 5.445529 5.445534 4.359983 5.828857 4.827948 4.824873 5.827869 2.542690 1.770240 0.000000 2.891194 4.433572 4.215819 3.651140 4.949930 4.477834 2.131558 3.226894 1.094531 2.725294 5.305281 4.316127 4.991294 4.519271 3.306691 5.905688 5.343347 4.564433 5.511294 3.579620 1.777002 1.770314 0.000000 2.4529186 1.5531283 1.5410522 -9.87725 -9.87724 -9.87636 -9.86909 -0.78114 -0.69045 -0.66856 -0.66029 -0.60876 -0.53469 -0.52771 -0.49868 -0.44383 -0.42219 -0.40107 -0.39677 -0.36114 -0.35783 -0.34222 -0.32903 -0.32619 -0.32392 -0.31246 -0.30077 -0.29613 -0.25131 -0.24533 -0.23722 -0.19113 0.00610 0.09012 0.10192 0.11595 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116 117 118 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 -9.88989 -9.88824 -9.88402 -9.87905 -9.87903 -9.87725 -9.87724 -9.87636 -9.86909 -0.78114 -0.69045 -0.66856 -0.66029 -0.60876 -0.53469 -0.52771 -0.49868 -0.44383 -0.42219 -0.40107 -0.39677 -0.36114 -0.35783 -0.34222 -0.32903 -0.32619 -0.32392 -0.31246 -0.30077 -0.29613 -0.25131 -0.24533 -0.23722 -0.19113 0.00610 0.09012 0.10192 0.11595 0.12386 0.12481 0.13475 0.13618 0.13619 0.15896 0.16567 0.17173 0.18128 0.18394 0.19398 0.19640 0.20327 0.21490 0.23261 0.23783 0.24648 0.25953 0.26566 0.27694 0.29055 0.29059 0.30972 0.31773 0.32786 0.33464 0.35229 0.36251 0.37852 0.40115 0.40806 0.42449 0.43945 0.45719 0.46402 0.46653 0.48977 0.50248 0.51388 0.54182 0.54501 0.55677 0.58727 0.59365 0.61988 0.64611 0.72243 0.72982 0.80361 0.91175 0.92836 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6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17429 0.81405 0.72167 0.62871 0.88354 0.89808 0.85572 0.09609 0.15829 0.04004 1.17430 0.81412 0.72549 0.58097 0.87947 0.90163 0.85430 0.07376 0.12454 0.02971 1.17430 0.81420 0.72648 0.60812 0.88646 0.88627 0.88948 0.16608 0.16420 0.15838 1.17430 0.81420 0.72648 0.60812 0.88653 0.88620 0.88951 0.16623 0.16407 0.15818 1.17430 0.81420 0.72665 0.60769 0.90399 0.86635 0.89163 0.19809 0.12344 0.15994 1.17430 0.81420 0.72665 0.60773 0.90405 0.86641 0.89142 0.19817 0.12377 0.15961 1.17441 0.81401 0.75639 0.31886 0.90022 0.91128 0.76663 -0.16147 -0.19151 0.19103 1.17437 0.81404 0.74381 0.53247 0.88923 0.93715 0.79074 0.13062 0.18745 0.26882 1.17416 0.81428 0.72570 0.72271 0.89231 0.93636 0.92402 0.16436 0.27607 0.23167 0.52301 0.25549 0.52353 0.26117 0.52052 0.25089 0.52061 0.26643 0.52059 0.26641 0.52056 0.25092 0.52089 0.27007 0.52029 0.25078 0.52030 0.25066 0.52087 0.27018 0.52253 0.23201 0.51357 0.26184 0.51425 0.25685 0.51352 0.26191 0.0301 0.3426 -0.0017 0.3440 -54.5780 -54.7648 -56.6693 -0.1679 0.0013 -0.0012 0.7594 0.5725 -1.3319 -0.1679 0.0013 -0.0012 1.2484 -7.2981 0.0066 -0.2538 -0.4093 0.0011 -0.9630 -0.0909 0.0089 -0.0027 -722.4198 -357.5971 -363.3368 4.7614 -0.0271 3.0009 -0.0336 0.0315 0.0135 -175.0564 -183.9970 -127.6835 -0.0138 -0.0153 -5.0046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596637 0.000000 1.564908 2.550277 0.000000 1.564903 2.550279 2.524619 0.000000 2.553747 1.565375 1.564761 2.969371 0.000000 2.553763 1.565383 2.969523 1.564778 2.522801 0.000000 1.527372 2.432551 2.510052 2.510143 2.912575 2.912544 0.000000 2.411642 1.521345 2.889698 2.889786 2.502578 2.502544 1.364519 0.000000 2.640780 3.890070 3.705591 3.705804 4.322296 4.322335 1.509271 2.564566 0.000000 1.106755 3.702996 2.207477 2.207484 3.522471 3.522493 2.191814 3.362566 2.722031 0.000000 3.701246 1.105206 3.519107 3.519102 2.207922 2.207903 3.377772 2.189529 4.739612 4.807189 0.000000 2.198339 3.304042 1.105455 3.494420 2.213497 3.985077 2.793546 3.306548 3.655241 2.521527 4.197370 0.000000 2.191563 3.304775 1.107492 2.740124 2.215591 3.344709 3.469002 3.891032 4.615025 2.533959 4.215335 1.780764 0.000000 2.191496 3.304600 2.739921 1.107494 3.344247 2.215607 3.469023 3.890996 4.615210 2.533986 4.215148 3.741682 2.487972 0.000000 2.198371 3.304232 3.494436 1.105453 3.985049 2.213530 2.793870 3.306920 3.655776 2.521485 4.197566 4.352735 3.741792 1.780761 0.000000 3.305208 2.195606 2.215818 3.342825 1.107620 2.736399 3.913165 3.463579 5.361043 4.213041 2.543744 2.950676 2.353502 3.422178 4.416768 0.000000 3.308198 2.196686 2.212903 3.984351 1.104962 3.491606 3.328049 2.791583 4.559419 4.203394 2.517413 2.349731 2.949548 4.417853 4.944677 1.781857 0.000000 3.308031 2.196671 3.984381 2.212896 3.491598 1.104963 3.327767 2.791360 4.559215 4.203216 2.517455 4.944516 4.418254 2.949709 2.349743 3.737324 4.348478 0.000000 3.305376 2.195659 3.343250 2.215819 2.736571 1.107615 3.913227 3.463590 5.361148 4.213222 2.543700 4.417135 3.422984 2.353502 2.950534 2.481978 3.737399 1.781873 0.000000 3.458357 2.296360 3.905504 3.905642 3.354767 3.354752 2.171004 1.096496 2.877698 4.329412 2.513804 4.175623 4.940550 4.940569 4.176111 4.288470 3.380066 3.379887 4.288451 0.000000 2.942657 4.501705 3.726878 4.286541 4.573806 5.039847 2.172702 3.291139 1.108737 2.761367 5.390844 3.370447 4.582391 5.041667 4.369574 5.618835 4.680905 5.443418 5.998347 3.649310 0.000000 3.572537 4.223258 4.509260 4.509492 4.840799 4.840834 2.175905 2.727172 1.104804 3.800994 4.875849 4.418832 5.504369 5.504562 4.419447 5.912402 4.916622 4.916423 5.912473 2.592216 1.790368 0.000000 2.942714 4.501827 4.286428 3.727249 5.039888 4.573990 2.172726 3.291221 1.108735 2.761374 5.390970 4.369157 5.041617 4.582821 3.371134 5.998296 5.443671 4.680848 5.619069 3.649396 1.775694 1.790378 0.000000 2.4147661 1.5100732 1.4982018 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3366 LenP2D= 12464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.40D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.601675594942 -350.663246486497 -0.061570891555 -350.835839254468 -0.172592767971 -350.836952134922 -0.001112880455 -350.838284056359 -0.001331921437 -350.838290850253 -0.000006793894 -350.838316115186 -0.000025264933 -350.838310152487 0.000005962699 -350.838310472047 -0.000000319561 -350.838310468229 0.000000003819 -350.838310496561 -0.000000028332 -350.838310499169 -0.000000002608 -350.838310499317 -0.000000000148 -350.838310499317 0.000000000000 -350.838310499322 -0.000000000005 -350.838310499 15 3.493235245314e+02 -1.762946405238e+03 5.882023008992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25718261. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18549871e-02 1.34806107e-01 -6.64634029e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000477458 -0.006441820 0.000057278 -0.005456870 -0.003034701 -0.000001164 0.000650913 0.002809178 0.004820460 0.000696637 0.002707834 -0.004816920 0.003865841 -0.000284668 0.005406939 0.003916200 -0.000238268 -0.005345841 -0.005950127 0.010723925 -0.000047404 0.010768907 -0.007746736 -0.000021407 -0.001873609 -0.003451507 -0.000020377 -0.004334583 0.005648304 -0.000003894 0.004828182 -0.005082813 0.000008213 -0.004489669 0.001780319 0.003489728 0.002674595 0.006898815 -0.001308527 0.002658896 0.006874726 0.001306745 -0.004522296 0.001793744 -0.003554162 0.007521876 -0.000156270 -0.001133031 -0.000400755 -0.004833665 0.003038888 -0.000428786 -0.004845334 -0.003043236 0.007506602 -0.000163762 0.001109077 -0.004067260 -0.008525298 0.000020823 -0.005419179 0.005690603 0.005171112 -0.003235241 -0.005765565 0.000006611 -0.005387732 0.005642959 -0.005139911 0.010768907 0.004418938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -350.842156778117 -350.842166826072 -0.000010047954 -350.842166564265 0.000000261807 -350.842166987850 -0.000000423586 -350.842167024962 -0.000000037112 -350.842167026340 -0.000000001378 -350.842167026375 -0.000000000035 -350.842167026382 -0.000000000006 -350.842167026386 -0.000000000004 -350.842167026 9 3.488429904526e+02 -1.751966714984e+03 5.830107037007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25717095. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -9.893863 -9.893102 -9.889692 -9.884118 -9.884109 -9.882813 -9.882590 -9.882582 -9.874830 -0.772888 -0.684624 -0.663669 -0.654031 -0.606465 -0.533541 -0.522788 -0.498701 -0.439433 -0.417931 -0.400538 -0.390508 -0.359333 -0.352441 -0.341012 -0.324878 -0.324624 -0.323763 -0.310693 -0.299404 -0.297317 -0.251414 -0.245471 -0.240115 -0.190512 0.000290 0.086259 0.098231 0.112663 0.120007 0.121141 0.129823 0.132038 0.132628 0.154848 0.162083 0.169140 0.176827 0.179952 0.189954 0.191553 0.201348 0.209107 0.225989 0.236739 0.240237 0.255990 0.262637 0.269397 0.288891 0.292661 0.307538 0.316137 0.317326 0.335294 0.351516 0.358351 0.372084 0.389779 0.400895 0.412071 0.430164 0.447072 0.455760 0.456900 0.480868 0.492859 0.501858 0.535449 0.539168 0.551651 0.579049 0.583212 0.636935 0.637445 0.706445 0.725286 0.805868 0.903952 0.919310 0.960432 0.994933 1.000399 1.010159 1.026478 1.063772 1.078704 1.081550 1.087688 1.110460 1.142884 1.184188 1.190383 1.220680 1.245231 1.257264 1.281091 1.337058 1.444850 1.636928 22.395020 22.565646 22.610510 22.631257 22.638472 22.651370 22.678291 22.728591 22.760975 15.958192 15.958971 15.956242 15.957998 15.959011 15.956324 15.957980 15.958921 15.955346 1.305141 1.431248 1.453148 1.389463 1.432702 1.370519 1.375423 1.369793 0.951951 0.931994 1.341794 0.937020 1.045444 0.958722 1.203874 1.084567 1.204542 1.132507 1.243098 1.138331 1.266133 1.345771 1.292666 1.362800 1.233860 1.435033 1.004275 1.043474 1.137044 1.075331 1.050774 1.050629 1.163165 1.106280 1.167866 1.265931 1.040460 1.173305 1.127012 1.156231 1.216866 1.198514 1.487907 0.996919 1.218154 1.446560 1.230523 1.533974 1.619969 1.135334 1.136157 1.242194 1.420873 1.602351 1.284453 1.518573 1.593125 1.687822 2.238317 1.431466 2.343804 1.915174 2.489141 2.140165 2.035304 2.151587 2.022113 2.612696 1.621666 1.811077 1.522466 1.911107 2.296960 1.266476 2.159998 2.932172 2.432556 1.844769 3.075503 3.066800 3.099260 2.940444 3.110048 3.125259 3.055107 2.718462 2.578671 2.861048 2.542059 2.976928 2.715682 2.599361 2.630797 2.785632 2.799483 2.710918 2.663036 2.788852 2.818938 3.152538 57.413151 57.414594 57.413527 57.406922 57.386813 57.381276 57.387308 57.393531 57.384904 3.488429904526D+02 PT368S 2017-07-12T15:33:42.000+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 C C C C C C C C C 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0.01624 -0.12715 -0.11659 0.26653 0.19565 0.08158 -0.09506 -0.25783 -0.06791 0.08203 -0.08773 0.95973 -0.37086 -0.24558 0.38303 0.08017 -0.23270 -0.37772 -0.09170 0.01665 0.50235 -0.41355 0.40856 0.08169 0.02911 0.01449 0.00371 -0.00385 0.00137 0.00625 -0.00116 0.00362 -0.00061 0.00387 0.00007 0.00026 -0.00012 0.00025 0.00060 0.00335 -0.00002 0.00051 0.00059 -0.01080 0.00351 0.00294 0.00351 0.02588 -0.00365 0.00274 -0.02989 0.00454 0.01213 -0.03628 0.03808 0.05735 -0.13803 0.04205 -0.02156 -0.02970 -0.02997 -0.02536 0.02489 -0.07235 0.01435 0.00732 0.00020 0.12514 0.15307 -0.40135 -0.43876 0.46935 0.37991 0.05123 -0.41975 0.16115 0.38965 0.18859 -0.35390 -0.74231 -0.64534 -0.60228 1.35820 0.45376 -0.67986 0.42808 -0.31838 0.40905 -0.02202 0.11085 0.03315 -0.02448 0.16120 0.01796 -0.46615 0.36572 -0.02158 0.31907 -0.03736 0.28899 -0.22626 0.36743 -0.41875 -0.25667 -0.21655 0.22586 0.39734 -0.26546 0.39619 0.13375 -0.19754 -0.51533 -0.23462 0.15071 0.26484 -0.48908 0.09907 0.66684 0.11550 -0.35613 0.00808 -1.22209 -0.88460 -0.24893 0.40087 0.50322 0.11356 -0.08662 0.41639 -1.83456 0.81913 0.34173 -0.62837 0.26991 0.50480 0.42887 -0.00816 -0.02939 -0.60826 0.55051 0.06503 -0.17061 -0.00489 -0.06387 -0.04095 0.00867 -0.04202 -0.10204 0.01700 -0.00951 0.05473 0.04193 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17434 0.81406 0.72036 0.64401 0.87535 0.89217 0.84761 0.10120 0.15651 0.04736 1.17434 0.81412 0.72453 0.59508 0.87327 0.89301 0.84597 0.07612 0.12469 0.04002 1.17434 0.81422 0.72560 0.62174 0.87848 0.87896 0.88244 0.15864 0.16385 0.15593 1.17434 0.81422 0.72560 0.62175 0.87851 0.87896 0.88242 0.15866 0.16379 0.15591 1.17435 0.81422 0.72568 0.62167 0.89586 0.85900 0.88432 0.19045 0.12481 0.15782 1.17435 0.81422 0.72568 0.62167 0.89588 0.85913 0.88417 0.19050 0.12515 0.15749 1.17445 0.81404 0.75576 0.34612 0.88951 0.90474 0.76227 -0.15844 -0.18497 0.19458 1.17441 0.81407 0.74424 0.54132 0.88303 0.92789 0.78473 0.11789 0.18277 0.27422 1.17421 0.81431 0.72336 0.73724 0.88129 0.92934 0.91582 0.16584 0.27854 0.23489 0.51823 0.27070 0.51903 0.27370 0.51664 0.26079 0.51587 0.27882 0.51587 0.27883 0.51664 0.26080 0.51606 0.28136 0.51667 0.26044 0.51667 0.26043 0.51607 0.28136 0.51641 0.24576 0.50804 0.26900 0.51010 0.26230 0.50804 0.26900 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 C C C C C C C C C H H H H H H H H H H H H H H -0.272972 -0.161149 -0.454210 -0.454161 -0.448178 -0.448222 0.501939 -0.444569 -0.854850 0.211070 0.207268 0.222563 0.205311 0.205307 0.222554 0.202577 0.222891 0.222903 0.202576 0.237829 0.222964 0.227594 0.222965 0.00000 4.97341903e-03 1.35433572e-01 -9.80365955e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0126 0.3442 -0.0002 0.3445 -54.3660 -54.7583 -57.1274 -0.3326 -0.0004 -0.0029 1.0512 0.6590 -1.7102 -0.3326 -0.0004 -0.0029 0.2260 -6.7521 0.0282 -0.2744 -0.4119 0.0087 -1.1449 -0.1208 0.0167 -0.0004 -741.6629 -363.7563 -369.9723 3.3448 0.0458 3.6526 -0.0296 0.0804 0.0223 -179.9794 -190.3266 -129.4737 -0.0169 -0.0016 -6.1754 0 -350.842167 1.306E-9 1.078E-4 0.7815484,0.4899324,-1.2714807,-0.247277,-0.0003232,-0.0021875 C01 [X(C9H14)] 0.0049734 0.1354336 -0.000098 @ -0.000407234 0.000041380 -0.000000566 -0.000100532 -0.000416595 -0.000003288 0.000199804 -0.000090453 0.000026179 0.000202827 -0.000088412 -0.000025871 -0.000010449 0.000245204 0.000105281 -0.000014538 0.000240672 -0.000103846 0.000103224 0.000195862 -0.000000417 0.000159141 -0.000115502 0.000003017 -0.000072910 -0.000047879 -0.000001074 0.000117418 -0.000095342 -0.000000500 -0.000014337 0.000132591 0.000000596 0.000024354 0.000027945 -0.000020421 -0.000053290 -0.000025739 0.000069170 -0.000053151 -0.000028395 -0.000071512 0.000022881 0.000025411 0.000020370 -0.000066549 -0.000041872 0.000043728 0.000044753 0.000046333 0.000008430 0.000047477 0.000046804 -0.000008294 -0.000064397 -0.000044162 -0.000040577 -0.000024103 0.000080093 0.000000002 -0.000014162 -0.000079645 -0.000052422 -0.000012554 0.000071822 -0.000000430 -0.000013670 -0.000080121 0.000052447 108.0963 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138380 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15033.inp" -scrdir="/scratch/" chk=000138380-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 000138380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000409 0.000105 0.002549 0.000952 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.110626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.2708470710 118 272 118 34 34 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 23 23 23 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 0 108.0963 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596637 0.000000 1.564908 2.550277 0.000000 1.564902 2.550279 2.524619 0.000000 2.553747 1.565375 1.564762 2.969371 0.000000 2.553764 1.565383 2.969523 1.564778 2.522801 0.000000 1.527372 2.432551 2.510052 2.510142 2.912575 2.912544 0.000000 2.411642 1.521346 2.889698 2.889786 2.502579 2.502544 1.364519 0.000000 2.640781 3.890070 3.705591 3.705803 4.322296 4.322335 1.509271 2.564566 0.000000 1.106755 3.702996 2.207477 2.207484 3.522471 3.522493 2.191814 3.362566 2.722032 0.000000 3.701246 1.105206 3.519106 3.519101 2.207922 2.207902 3.377772 2.189529 4.739612 4.807189 0.000000 2.198339 3.304042 1.105455 3.494420 2.213498 3.985077 2.793545 3.306548 3.655241 2.521528 4.197370 0.000000 2.191563 3.304775 1.107492 2.740124 2.215592 3.344710 3.469002 3.891032 4.615025 2.533959 4.215335 1.780764 0.000000 2.191496 3.304600 2.739921 1.107495 3.344247 2.215607 3.469022 3.890996 4.615210 2.533986 4.215147 3.741682 2.487972 0.000000 2.198371 3.304232 3.494435 1.105452 3.985048 2.213530 2.793870 3.306920 3.655776 2.521485 4.197566 4.352735 3.741791 1.780761 0.000000 3.305209 2.195606 2.215819 3.342825 1.107620 2.736399 3.913165 3.463580 5.361043 4.213042 2.543744 2.950677 2.353502 3.422178 4.416768 0.000000 3.308199 2.196686 2.212903 3.984350 1.104962 3.491606 3.328048 2.791583 4.559419 4.203394 2.517413 2.349731 2.949548 4.417853 4.944677 1.781858 0.000000 3.308031 2.196670 3.984381 2.212896 3.491598 1.104962 3.327767 2.791360 4.559215 4.203217 2.517454 4.944516 4.418254 2.949709 2.349744 3.737323 4.348477 0.000000 3.305377 2.195660 3.343251 2.215819 2.736571 1.107615 3.913227 3.463590 5.361148 4.213222 2.543699 4.417136 3.422985 2.353502 2.950534 2.481978 3.737399 1.781873 0.000000 3.458358 2.296361 3.905504 3.905641 3.354767 3.354752 2.171005 1.096496 2.877697 4.329412 2.513804 4.175623 4.940551 4.940569 4.176112 4.288471 3.380066 3.379887 4.288452 0.000000 2.942657 4.501705 3.726877 4.286540 4.573806 5.039848 2.172702 3.291139 1.108737 2.761367 5.390843 3.370446 4.582390 5.041667 4.369575 5.618835 4.680905 5.443418 5.998347 3.649309 0.000000 3.572538 4.223259 4.509261 4.509492 4.840799 4.840835 2.175906 2.727172 1.104805 3.800995 4.875849 4.418832 5.504369 5.504563 4.419448 5.912403 4.916622 4.916423 5.912473 2.592216 1.790369 0.000000 2.942714 4.501827 4.286427 3.727248 5.039888 4.573990 2.172726 3.291221 1.108735 2.761373 5.390969 4.369156 5.041617 4.582821 3.371134 5.998295 5.443670 4.680848 5.619069 3.649396 1.775694 1.790378 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:9,5,6,3,4,8,7,2,1/E:(2,3)(4,5)/CRV:6.3,7.3/rA:23CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4147660 1.5100732 1.4982018 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= 3403 NPrTT= 16884 LenC2= 3366 LenP2D= 12464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.40D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.621875692669 -350.678296201606 -0.056420508938 -350.839856400435 -0.161560198828 -350.840524818794 -0.000668418359 -350.842090919719 -0.001566100925 -350.842242021445 -0.000151101726 -350.842266227212 -0.000024205766 -350.842164508700 0.000101718511 -350.842164773063 -0.000000264363 -350.842164777563 -0.000000004500 -350.842164802956 -0.000000025393 -350.842164803554 -0.000000000598 -350.842164803800 -0.000000000246 -350.842164803800 0.000000000000 -350.842164803800 0.000000000000 -350.842164804 15 3.488430019133e+02 -1.751966718000e+03 5.830107042121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25717295. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25721943. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.97D-15 1.39D-09 XBig12= 1.03D+02 5.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.97D-15 1.39D-09 XBig12= 1.78D+01 1.36D+00. 69 vectors produced by pass 2 Test12= 3.97D-15 1.39D-09 XBig12= 2.42D-02 1.74D-02. 69 vectors produced by pass 3 Test12= 3.97D-15 1.39D-09 XBig12= 4.99D-06 3.57D-04. 30 vectors produced by pass 4 Test12= 3.97D-15 1.39D-09 XBig12= 4.25D-10 2.57D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.39D-09 XBig12= 1.58D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.438 4.070 88.600 -0.002 -0.004 78.769 154.673 16.607 161.326 -0.007 -0.015 123.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.600S 2017-07-12T15:36:38.000+02:00 -9.89386 -9.89310 -9.88969 -9.88412 -9.88411 -9.88281 -9.88259 -9.88258 -9.87483 -0.77289 -0.68462 -0.66367 -0.65403 -0.60646 -0.53354 -0.52279 -0.49870 -0.43943 -0.41793 -0.40054 -0.39051 -0.35933 -0.35244 -0.34101 -0.32488 -0.32462 -0.32376 -0.31069 -0.29940 -0.29732 -0.25141 -0.24547 -0.24011 -0.19051 0.00029 0.08626 0.09823 0.11266 0.12001 0.12114 0.12982 0.13204 0.13263 0.15485 0.16208 0.16914 0.17683 0.17995 0.18995 0.19155 0.20135 0.20911 0.22599 0.23674 0.24024 0.25599 0.26264 0.26940 0.28889 0.29266 0.30754 0.31614 0.31733 0.33529 0.35152 0.35835 0.37208 0.38978 0.40090 0.41207 0.43016 0.44707 0.45576 0.45690 0.48087 0.49286 0.50186 0.53545 0.53917 0.55165 0.57905 0.58321 0.63694 0.63745 0.70645 0.72529 0.80587 0.90395 0.91931 0.96043 0.99493 1.00040 1.01016 1.02648 1.06377 1.07870 1.08155 1.08769 1.11046 1.14288 1.18419 1.19038 1.22068 1.24523 1.25727 1.28109 1.33706 1.44485 1.63693 22.39502 22.56565 22.61051 22.63126 22.63847 22.65137 22.67829 22.72859 22.76098 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 C C C C C C C C C H H H H H H H H H H H H H H -0.272982 -0.161152 -0.454205 -0.454160 -0.448180 -0.448224 0.501950 -0.444568 -0.854849 0.211072 0.207268 0.222562 0.205310 0.205307 0.222554 0.202576 0.222892 0.222903 0.202576 0.237829 0.222963 0.227594 0.222964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C -0.061910 0.046116 -0.026333 -0.026300 -0.022712 -0.022744 0.501950 -0.206739 -0.181328 0.00000 5.35982170e-03 -1.35421036e-01 -1.30882313e-05 9.74375314e+01 4.07020768e+00 8.86003054e+01 -1.68788405e-03 -3.57868998e-03 7.87690349e+01 -42.6709 -24.0553 -9.9064 -0.0006 -0.0006 -0.0004 126.5654 153.6748 186.3155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 126.5276 153.5622 186.3112 255.4995 312.2999 361.3637 393.8142 469.6086 499.7356 615.7656 626.3074 753.7588 790.5265 794.7570 809.2161 815.8878 855.9898 870.3793 936.3567 960.1438 962.7296 1013.5139 1026.3544 1043.7640 1044.6108 1054.6559 1101.0481 1141.6194 1142.6034 1173.6015 1175.6100 1222.7589 1232.8025 1254.1237 1255.4461 1281.9209 1301.3345 1307.1729 1332.4221 1343.3261 1359.8533 1391.6417 1458.8623 1460.9408 1467.7363 1470.4223 1473.0177 1488.5597 1665.7267 2952.7476 2975.2466 2976.7933 2991.5103 2993.3189 3017.5612 3022.8017 3031.2252 3031.6405 3034.9853 3055.4938 3062.6906 3069.2072 3125.8700 2.0450 2.1939 1.0326 1.7683 2.2355 2.3232 2.9617 3.8698 3.7384 5.6697 2.6891 3.4290 1.2263 2.8535 1.5772 2.0449 1.8276 2.2961 1.8015 1.7325 3.2614 1.8675 1.6468 2.4114 2.0168 2.0047 1.5601 1.0636 1.2587 1.4240 1.7486 1.1502 1.2212 1.6547 1.4225 1.3648 1.2908 1.4907 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