Gaussian 09 GINC-KIMIK2065 CBGUSER 000138392 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 104.063 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18674.inp" -scrdir="/scratch/" chk=000138392.chk nprocshared=4 mem=3GB #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 000138392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 8 7 8 7 4 5 6 7 5 6 9 10 11 12 13 14 15 16 1.3611 1.4312 1.2225 1.5171 1.4713 1.4711 1.4853 1.4871 1.4869 1.0764 1.0847 1.0853 1.0855 1.0845 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 5 5 6 3 5 5 6 3 3 4 4 10 3 3 4 4 12 1 1 2 1 1 1 14 14 15 1 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 6 7 7 9 6 9 9 10 11 10 11 11 12 13 12 13 13 2 3 3 14 15 16 15 16 16 115.3915 114.9524 99.4858 125.3447 125.3478 114.5034 98.0557 125.21 125.5106 118.7247 118.7947 117.7261 118.6337 112.5343 118.7669 118.8845 118.5988 117.8327 112.4042 126.9634 111.4584 121.5782 108.1224 110.2386 110.2541 108.7267 108.7345 110.6977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 6 6 7 7 5 5 7 7 4 4 5 5 6 6 6 6 9 9 5 5 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 6 6 6 6 2 3 14 15 16 9 10 11 10 11 12 13 12 13 1 2 1 2 1 2 10 11 10 11 12 13 12 13 0.0005 179.9783 179.9974 61.2658 -61.2526 -0.1766 -154.1801 62.6993 -7.2927 -150.4133 -62.6688 154.2538 150.4453 7.3679 129.3491 -50.6718 60.0189 -120.0019 -161.3263 18.6529 154.9048 -63.8129 10.0314 151.3137 63.7936 -155.0616 -151.4835 -10.3386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2033 LenP2D= 7643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.80D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00456 0.01670 0.02207 0.02468 0.03288 0.03441 0.03520 0.04189 0.04771 0.05513 0.06130 0.07332 0.10175 0.10520 0.10706 0.10766 0.14122 0.16032 0.16132 0.16516 0.17830 0.22829 0.25193 0.25380 0.26861 0.27772 0.28763 0.31445 0.32606 0.34329 0.34350 0.34512 0.35214 0.35344 0.35432 0.35479 0.36277 0.36848 0.41598 0.51463 0.91605 RFO step: Lambda=-4.11055440D-08. 1 2 3 0.00150086 0.00000221 0.00000000 0.00000226 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65851 2.79900 2.37706 2.96438 2.89783 2.89597 2.76812 2.88704 2.88556 2.05683 2.06864 2.07724 2.07666 2.06969 2.07723 2.08531 2.08445 2.00644 2.24825 1.71377 2.29798 2.22710 2.20827 1.72227 2.25339 2.24987 2.03595 2.05468 2.05120 2.06687 2.00238 2.05466 2.03264 2.06930 2.04915 2.00383 2.14551 1.93836 2.19931 1.82861 1.92903 1.92536 1.93899 1.93998 1.90142 0.01384 -3.13018 -3.10693 1.08627 -1.01766 -0.04406 -2.69696 1.10052 0.13789 -2.34781 -1.10354 2.69624 2.32677 -0.15663 1.63365 -1.51046 0.23277 -2.91134 2.98755 -0.15656 2.67769 -1.07608 -0.12435 2.40507 1.07509 -2.67510 -2.40505 0.12795 0.00002 0.00000 -0.00003 -0.00004 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00016 -0.00011 -0.00052 -0.00027 0.00026 0.00002 -0.00003 -0.00030 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00034 -0.00004 0.00051 -0.00029 0.00018 0.00009 -0.00006 0.00015 0.00013 0.00011 -0.00002 0.00008 -0.00012 -0.00009 -0.00014 0.00012 0.00002 0.00012 0.00009 -0.00001 -0.00008 0.00004 -0.00012 -0.00003 -0.00008 0.00002 0.00015 -0.00015 0.00009 0.00187 0.00199 0.00190 -0.00080 0.00007 -0.00006 0.00057 0.00044 0.00008 0.00020 -0.00059 -0.00047 0.00123 0.00148 0.00042 0.00067 0.00115 0.00140 0.00039 0.00024 -0.00015 -0.00030 -0.00037 0.00012 0.00012 0.00061 0.00003 -0.00005 0.00003 0.00003 -0.00001 0.00005 0.00004 0.00010 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00014 -0.00015 0.00019 -0.00002 -0.00013 0.00023 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00006 0.00000 -0.00004 0.00002 -0.00003 -0.00004 -0.00005 0.00009 -0.00008 0.00001 0.00006 0.00001 0.00007 -0.00006 0.00000 -0.00011 0.00128 0.00132 0.00135 -0.00044 0.00005 0.00000 0.00002 -0.00002 0.00011 0.00006 0.00006 0.00001 0.00007 -0.00005 -0.00007 -0.00019 -0.00005 -0.00017 0.00005 -0.00001 -0.00024 -0.00029 0.00010 0.00002 0.00028 0.00020 0.00004 0.00012 -0.00008 -0.00049 -0.00027 0.00031 0.00006 0.00007 -0.00029 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00032 -0.00003 0.00065 -0.00044 0.00037 0.00008 -0.00020 0.00038 0.00015 0.00013 -0.00005 0.00010 -0.00013 -0.00003 -0.00014 0.00008 0.00004 0.00010 0.00005 -0.00006 0.00001 -0.00004 -0.00011 0.00003 -0.00007 0.00008 0.00009 -0.00015 -0.00002 0.00315 0.00331 0.00324 -0.00124 0.00012 -0.00006 0.00059 0.00042 0.00018 0.00025 -0.00053 -0.00046 0.00130 0.00143 0.00036 0.00049 0.00110 0.00123 0.00044 0.00023 -0.00039 -0.00059 -0.00026 0.00015 0.00040 0.00081 2.65855 2.79911 2.37699 2.96389 2.89756 2.89627 2.76818 2.88711 2.88527 2.05682 2.06865 2.07724 2.07665 2.06967 2.07723 2.08531 2.08443 2.00643 2.24857 1.71375 2.29862 2.22666 2.20864 1.72235 2.25319 2.25025 2.03610 2.05481 2.05115 2.06697 2.00224 2.05463 2.03250 2.06939 2.04919 2.00393 2.14556 1.93830 2.19933 1.82857 1.92892 1.92539 1.93892 1.94007 1.90152 0.01369 -3.13020 -3.10378 1.08958 -1.01441 -0.04530 -2.69685 1.10046 0.13848 -2.34740 -1.10336 2.69650 2.32624 -0.15709 1.63495 -1.50903 0.23313 -2.91085 2.98865 -0.15533 2.67813 -1.07584 -0.12474 2.40447 1.07483 -2.67495 -2.40465 0.12875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.006814 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130193e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 8 7 8 7 4 5 6 7 5 6 9 10 11 12 13 14 15 16 1.4068 1.4812 1.2579 1.5687 1.5335 1.5325 1.4648 1.5278 1.527 1.0884 1.0947 1.0992 1.0989 1.0952 1.0992 1.1035 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 5 5 6 3 5 5 6 3 3 4 4 10 3 3 4 4 12 1 1 2 1 1 1 14 14 15 1 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 6 7 7 9 6 9 9 10 11 10 11 11 12 13 12 13 13 2 3 3 14 15 16 15 16 16 114.9604 128.8152 98.1918 131.6645 127.6034 126.5245 98.6789 129.1097 128.9081 116.6513 117.7244 117.5253 118.4231 114.7278 117.7233 116.4614 118.5624 117.4077 114.8111 122.9286 111.0599 126.0113 104.7714 110.5252 110.3149 111.0958 111.1527 108.9434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 7 6 6 7 7 5 5 7 7 4 4 5 5 6 6 6 6 9 9 5 5 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 7 7 8 8 8 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 6 6 6 2 3 14 15 16 9 10 11 10 11 12 13 12 13 1 2 1 2 1 2 10 11 10 11 12 13 12 0.7928 -179.3462 -178.0138 62.2387 -58.3073 -2.5245 -154.5247 63.0551 7.9004 -134.5198 -63.2282 154.4834 133.3141 -8.9742 93.6012 -86.543 13.337 -166.8072 171.174 -8.9702 153.4204 -61.6547 -7.1248 137.8002 61.5983 -153.2719 -137.799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.312625 0.000000 2.353233 2.366941 0.000000 3.547904 2.967995 1.517147 0.000000 3.091760 3.554608 1.471291 1.487120 0.000000 3.735948 3.002704 1.471073 1.486903 2.245472 0.000000 1.361078 1.222537 1.485285 2.531613 2.626617 2.626461 0.000000 1.431170 2.728256 3.673947 4.748447 4.453418 4.956875 2.360368 0.000000 3.692378 2.696832 2.194331 1.076431 2.283894 2.286691 2.616079 4.658076 0.000000 2.986433 3.819094 2.208023 2.211144 1.084729 3.238894 2.866947 4.212019 2.618609 0.000000 3.896944 4.505335 2.209294 2.221802 1.085340 2.597297 3.538069 5.308040 3.171214 1.804708 0.000000 4.476782 4.037674 2.208892 2.221319 2.596667 1.085466 3.537892 5.779793 3.173261 3.679340 2.478862 0.000000 4.130935 2.814112 2.209427 2.211986 3.239782 1.084525 2.869544 5.150011 2.625022 4.149193 3.679914 1.803273 0.000000 2.053514 3.798550 4.406227 5.536821 4.993452 5.775250 3.269893 1.093292 5.525002 4.619664 5.743998 6.502945 6.076678 0.000000 2.080623 2.730159 4.028646 4.804006 4.685557 5.256852 2.660857 1.094207 4.475298 4.315329 5.653355 6.183173 5.398928 1.777842 0.000000 2.080799 2.730162 4.028599 5.187260 5.069133 5.123530 2.660984 1.094188 5.112969 5.017484 5.890162 5.941963 5.121421 1.777914 1.800238 0.000000 4.7902215 1.4822939 1.2677310 -9.92477 -9.91782 -9.91594 -1.03484 -0.95543 -0.89533 -0.68633 -0.64355 -0.58218 -0.53621 -0.50320 -0.48930 -0.44098 -0.41949 -0.40552 -0.39826 -0.37373 -0.36244 -0.33741 -0.32933 -0.30274 -0.29870 -0.26471 -0.23798 -0.21372 -0.04450 0.03871 0.05897 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0.12757 -0.20332 -0.09843 0.03999 0.28508 -0.28008 -0.61189 -0.13264 -0.33303 0.49685 -1.31452 0.51389 0.03556 -0.44367 -0.35560 -0.44587 -1.37507 -1.06027 1.33681 -0.18401 0.31471 0.24789 -0.41064 0.02672 -0.08925 0.41283 0.37012 -0.01117 -0.17842 0.02786 0.01149 0.00675 -0.01351 0.05999 -0.01211 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|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 1.13233 0.85931 0.95181 0.86842 0.99970 1.19552 1.25520 0.13123 0.37475 0.45101 1.13246 0.85922 0.97336 0.83822 1.30211 1.06886 1.03399 0.43652 0.22820 0.35444 1.17418 0.81388 0.75329 0.45504 0.84751 0.89687 0.91113 -0.12283 -0.04607 0.10177 1.17432 0.81401 0.75858 0.55628 0.88897 0.87155 0.86545 0.15532 0.03354 0.02503 1.17420 0.81422 0.74186 0.63558 0.91894 0.87399 0.91593 0.23485 0.09642 0.22547 1.17420 0.81423 0.74316 0.63397 0.88241 0.95300 0.87326 0.16666 0.24412 0.12200 1.17451 0.81393 0.79999 0.23726 0.88688 0.83709 0.76558 0.05909 0.10635 0.18490 1.17427 0.81434 0.75099 0.65778 0.72322 0.97389 0.97339 0.07096 0.19404 0.19028 0.51108 0.21996 0.51766 0.22148 0.51976 0.24235 0.51829 0.24351 0.51503 0.20813 0.51595 0.24499 0.51465 0.24765 0.51386 0.24395 0.8713 -1.2919 0.1518 1.5656 -40.2899 -50.5546 -46.6282 -2.0453 1.9375 -2.7238 5.5343 -4.7303 -0.8040 -2.0453 1.9375 -2.7238 33.4483 -4.3796 2.5246 -8.1434 -3.4611 -8.5132 -0.3393 2.2489 -2.1648 -2.4623 -834.6034 -254.7004 -113.5484 -11.0717 15.3851 -5.7480 -4.4438 -4.6395 4.4051 -187.1242 -166.4464 -60.9128 0.1586 -2.7172 -0.3339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.342082 0.000000 2.367681 2.427895 0.000000 3.484687 3.541254 1.568683 0.000000 3.007951 3.874306 1.533467 1.527756 0.000000 3.845719 3.150451 1.532479 1.526970 2.317263 0.000000 1.406825 1.257887 1.464826 2.736259 2.735639 2.689562 0.000000 1.481165 2.730817 3.726581 4.827886 4.484319 5.105947 2.435497 0.000000 3.788111 3.807242 2.382819 1.088430 2.369936 2.367284 3.146282 4.967535 0.000000 2.771969 4.231144 2.248509 2.253470 1.094679 3.311784 3.003889 4.167387 2.725489 0.000000 3.864588 4.659750 2.264551 2.267378 1.099226 2.651815 3.570643 5.339498 3.217404 1.847517 0.000000 4.599592 4.023157 2.263403 2.268005 2.652825 1.098922 3.531430 5.913087 3.216483 3.743849 2.514535 0.000000 4.255541 2.938398 2.245844 2.251851 3.311253 1.095231 2.924655 5.308863 2.720107 4.214985 3.743211 1.848585 0.000000 2.057272 3.798154 4.424591 5.446793 4.882429 5.895059 3.318522 1.099224 5.573436 4.347860 5.687098 6.646046 6.223101 0.000000 2.134877 2.745247 4.084229 4.958910 4.924777 5.310921 2.743536 1.103497 4.875478 4.623160 5.891050 6.243408 5.341537 1.816363 0.000000 2.131900 2.679769 4.069640 5.373718 5.027665 5.350211 2.711313 1.103046 5.640915 4.880703 5.769945 6.075007 5.466460 1.816610 1.795747 0.000000 4.3632244 1.4427547 1.1701145 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2028 LenP2D= 7566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.89D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.117401493899 -383.079399046266 0.038002447633 -383.225075485030 -0.145676438764 -383.215014349166 0.010061135864 -383.264048490256 -0.049034141090 -383.286787424775 -0.022738934520 -383.286991584047 -0.000204159271 -383.287017685667 -0.000026101620 -383.287019835483 -0.000002149816 -383.287098912571 -0.000079077088 -383.287098933711 -0.000000021140 -383.287098956195 -0.000000022485 -383.287098985720 -0.000000029525 -383.287098989859 -0.000000004139 -383.287098989987 -0.000000000128 -383.287098990004 -0.000000000018 -383.287098990004 0.000000000000 -383.287098990 17 3.822977450429e+02 -1.638344080749e+03 5.013793086626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11814761. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42809197e-01 -5.08268774e-01 5.97048904e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004087381 -0.019969287 -0.006730383 0.023927422 0.047639980 0.016371688 0.060102191 -0.005591670 -0.018494529 -0.021211829 0.013243857 0.034115379 -0.010423266 -0.046316472 0.005293417 -0.025516940 0.032087211 -0.017086048 -0.040689920 -0.027181539 -0.026159021 0.024235670 0.001334748 0.004811482 -0.007279901 0.005279801 0.011259523 0.005303434 -0.003516480 0.003708037 -0.006807980 -0.004836120 -0.004616703 -0.005292485 -0.005328120 -0.006152524 0.003664279 0.006779511 0.000874361 -0.000919680 -0.006011331 -0.002161959 0.002497212 0.005361329 0.005405540 0.002499173 0.007024582 -0.000438260 0.060102191 0.019343544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.310024369298 -383.310044927912 -0.000020558615 -383.310044685554 0.000000242359 -383.310045004409 -0.000000318855 -383.310045020835 -0.000000016426 -383.310045027564 -0.000000006728 -383.310045027940 -0.000000000376 -383.310045027947 -0.000000000007 -383.310045027946 0.000000000002 -383.310045028 9 3.815292177096e+02 -1.617389679175e+03 4.915506435823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11813009. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.802052 -18.752517 -10.028063 -9.947250 -9.943991 -9.943838 -9.926270 -9.925559 -0.999674 -0.922204 -0.863074 -0.670498 -0.634585 -0.585104 -0.533329 -0.494805 -0.477388 -0.419670 -0.409527 -0.402962 -0.391010 -0.375646 -0.349744 -0.338691 -0.321428 -0.299578 -0.296452 -0.251377 -0.224484 -0.222409 -0.054037 0.041646 0.043997 0.085549 0.094627 0.100593 0.109969 0.110274 0.124490 0.157464 0.173564 0.174434 0.194290 0.200526 0.216110 0.224386 0.229503 0.232884 0.256936 0.262618 0.279016 0.279344 0.303389 0.317253 0.326028 0.365899 0.373084 0.412507 0.417473 0.420498 0.428239 0.456341 0.471957 0.491817 0.505848 0.537086 0.674016 0.706166 0.738595 0.790984 0.821742 0.841116 0.856997 0.879773 0.922373 0.957674 0.975552 1.042342 1.047482 1.092681 1.120937 1.171002 1.177561 1.207498 1.238477 1.287005 1.669670 1.717243 22.362807 22.499331 22.513461 22.584410 22.594695 22.645341 41.510378 41.550459 29.116304 29.117302 15.956778 15.958589 15.955251 15.957201 15.957140 15.957152 2.477642 2.812411 1.491808 1.664772 1.476179 1.681667 1.275380 1.449560 1.467153 1.279999 1.699291 1.142939 1.541622 1.594866 1.430035 1.201586 1.484861 2.091975 1.350875 2.307953 1.682115 2.184200 2.112233 1.959967 1.623380 1.203560 1.335438 1.166796 1.271833 1.541314 1.418560 1.282926 1.384457 1.113011 1.214686 1.618282 1.496473 1.691899 1.270317 1.353680 1.615467 1.516074 1.266379 1.277891 1.313413 2.029153 1.420212 2.369047 2.314053 2.401463 2.089833 1.102810 1.961829 1.864090 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-0.05889 0.79335 0.13493 0.36030 -0.22815 1.89768 -0.98470 0.29115 -0.29109 -0.39285 0.03692 0.04087 -0.29471 0.33754 0.35049 0.00126 -0.14060 -0.11128 -0.02104 0.00639 -0.01913 0.05633 -0.00560 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|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 1.13242 0.85927 0.95335 0.89050 0.98578 1.16882 1.25438 0.18209 0.37896 0.46800 1.13254 0.85916 0.97640 0.85472 1.27256 1.06123 1.04022 0.41769 0.24560 0.38780 1.17426 0.81402 0.74377 0.48364 0.85047 0.87153 0.89455 -0.04195 -0.03212 0.12070 1.17443 0.81412 0.76018 0.56132 0.82894 0.85852 0.88981 0.15411 0.05366 0.10245 1.17430 0.81428 0.74082 0.62534 0.90242 0.85631 0.90031 0.20897 0.09144 0.19785 1.17430 0.81428 0.74056 0.63134 0.86288 0.93002 0.86723 0.16518 0.19509 0.14166 1.17461 0.81385 0.79914 0.27195 0.88127 0.82196 0.74596 0.05642 0.09063 0.18493 1.17437 0.81433 0.75155 0.66892 0.68480 0.96847 0.97571 0.06680 0.19050 0.20549 0.50631 0.22628 0.51163 0.21823 0.51282 0.26354 0.51292 0.26012 0.51089 0.21529 0.51339 0.25560 0.51049 0.25227 0.50949 0.24659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.273581 -0.247916 0.121127 -0.197545 -0.512040 -0.522535 0.159289 -0.500943 0.267411 0.270141 0.223640 0.226961 0.273824 0.231013 0.237233 0.243922 0.00000 -7.28741443e-02 -6.18256502e-01 4.56350109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1852 -1.5715 1.1599 1.9619 -40.0234 -51.1439 -46.1502 -3.1710 2.1177 1.4301 5.7491 -5.3714 -0.3777 -3.1710 2.1177 1.4301 26.8575 -9.8003 9.4039 -11.0235 -4.3006 -1.8736 -3.0241 0.6666 5.2692 0.0896 -878.0567 -282.8423 -108.3414 -21.2282 25.6417 -17.9131 27.7099 -4.7018 29.0799 -202.6812 -167.9525 -67.5557 12.2044 8.1952 -1.3838 0 -383.310045 3.184E-9 3.47E-5 4.2742823,-3.9934836,-0.2807987,-2.3575429,1.5744278,1.0632072 C01 [X(C6H8O2)] -0.0728741 -0.6182565 0.4563501 @ 0.000007529 -0.000004356 0.000039321 -0.000007287 -0.000031652 0.000013448 -0.000053777 -0.000129500 0.000052020 0.000038502 0.000087551 -0.000068613 0.000024774 0.000037553 -0.000014148 -0.000005635 0.000009185 0.000034101 0.000003015 0.000099927 -0.000044490 0.000001185 -0.000009695 -0.000022909 0.000000997 -0.000042363 0.000012042 -0.000009338 -0.000011006 -0.000002710 0.000000465 -0.000009977 -0.000001786 -0.000003759 0.000003565 0.000002646 -0.000001384 -0.000001357 -0.000003068 0.000003099 -0.000000889 -0.000007537 0.000002912 -0.000007033 0.000008460 -0.000001298 0.000010046 0.000003221 104.063 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138392 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-509.inp" -scrdir="/scratch/" chk=000138392-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000122 0.000041 0.022583 0.005483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.697717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.9997591960 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.342083 0.000000 2.367680 2.427896 0.000000 3.484687 3.541255 1.568683 0.000000 3.007950 3.874306 1.533467 1.527755 0.000000 3.845719 3.150451 1.532479 1.526970 2.317263 0.000000 1.406825 1.257888 1.464826 2.736259 2.735639 2.689562 0.000000 1.481165 2.730817 3.726581 4.827886 4.484319 5.105947 2.435497 0.000000 3.788111 3.807242 2.382819 1.088431 2.369936 2.367284 3.146281 4.967535 0.000000 2.771968 4.231145 2.248509 2.253469 1.094678 3.311784 3.003889 4.167387 2.725489 0.000000 3.864588 4.659751 2.264552 2.267378 1.099227 2.651815 3.570643 5.339498 3.217404 1.847517 0.000000 4.599591 4.023157 2.263403 2.268005 2.652825 1.098922 3.531429 5.913087 3.216483 3.743849 2.514535 0.000000 4.255541 2.938398 2.245844 2.251851 3.311253 1.095231 2.924655 5.308864 2.720107 4.214985 3.743212 1.848585 0.000000 2.057272 3.798154 4.424592 5.446794 4.882429 5.895059 3.318522 1.099224 5.573436 4.347861 5.687099 6.646046 6.223101 0.000000 2.134878 2.745247 4.084230 4.958911 4.924777 5.310922 2.743536 1.103497 4.875478 4.623160 5.891051 6.243408 5.341538 1.816363 0.000000 2.131901 2.679769 4.069639 5.373718 5.027665 5.350211 2.711313 1.103045 5.640915 4.880703 5.769945 6.075006 5.466460 1.816610 1.795747 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:16OO1CCCCC3CHHHHHHHH/rB:;;s3;s3s4;s3s4;s1s2s3;s1;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 4.3632242 1.4427546 1.1701144 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= 2080 NPrTT= 10632 LenC2= 2028 LenP2D= 7566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.89D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.151719908640 -383.074028887244 0.077691021396 -383.243942656702 -0.169913769457 -383.259416462187 -0.015473805485 -383.302323127867 -0.042906665680 -383.309565582966 -0.007242455099 -383.309899844013 -0.000334261048 -383.309913892806 -0.000014048792 -383.310031805573 -0.000117912768 -383.310031175264 0.000000630309 -383.310032006362 -0.000000831098 -383.310032000279 0.000000006083 -383.310032025450 -0.000000025172 -383.310032026241 -0.000000000790 -383.310032026254 -0.000000000014 -383.310032026253 0.000000000001 -383.310032026 16 3.815292878549e+02 -1.617389800570e+03 4.915507214931e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11813169. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11807180. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 1.32D+02 7.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 7.24D+01 3.29D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 2.57D-01 7.80D-02. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 1.06D-04 1.68D-03. 27 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 8.50D-09 1.42D-05. 3 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 6.32D-13 1.29D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.933 0.839 68.318 -1.098 -0.042 50.624 142.771 10.901 135.164 -10.697 -1.124 85.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT281.100S 2017-07-12T15:31:07.000+02:00 -18.80205 -18.75251 -10.02806 -9.94725 -9.94399 -9.94384 -9.92627 -9.92556 -0.99967 -0.92220 -0.86307 -0.67050 -0.63458 -0.58510 -0.53333 -0.49480 -0.47739 -0.41967 -0.40952 -0.40296 -0.39101 -0.37564 -0.34974 -0.33869 -0.32143 -0.29958 -0.29645 -0.25137 -0.22448 -0.22241 -0.05404 0.04165 0.04400 0.08556 0.09464 0.10061 0.10998 0.11028 0.12449 0.15747 0.17356 0.17443 0.19431 0.20053 0.21612 0.22440 0.22951 0.23289 0.25693 0.26262 0.27903 0.27934 0.30340 0.31726 0.32604 0.36591 0.37307 0.41253 0.41747 0.42048 0.42826 0.45635 0.47198 0.49181 0.50584 0.53709 0.67401 0.70617 0.73859 0.79100 0.82175 0.84109 0.85700 0.87977 0.92239 0.95768 0.97555 1.04232 1.04747 1.09268 1.12094 1.17102 1.17758 1.20753 1.23848 1.28701 1.66967 1.71724 22.36281 22.49933 22.51346 22.58441 22.59469 22.64534 41.51038 41.55047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.273577 -0.247941 0.121172 -0.197603 -0.511940 -0.522586 0.159330 -0.500997 0.267433 0.270099 0.223606 0.226980 0.273826 0.231036 0.237242 0.243921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.273577 -0.247941 0.121172 0.069829 -0.018234 -0.021781 0.159330 0.211202 0.00000 -7.82924565e-02 -7.18498702e-01 2.70922910e-01 8.99325002e+01 8.38658588e-01 6.83180484e+01 -1.09837439e+00 -4.19479527e-02 5.06243303e+01 -8.9745 0.0003 0.0006 0.0008 3.1893 14.4442 63.7818 91.9521 127.3205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.6319 91.8604 127.3187 157.1787 232.8345 290.8148 386.2046 450.6967 495.9680 682.5424 712.4275 718.5377 820.0733 846.4274 910.9368 920.6896 951.1245 1004.9805 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