Gaussian 09 GINC-KIMIK2022 CBGUSER 000143992 EM64L-G09RevD.01 19-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 76.05290000000001 0 1 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21315.inp" -scrdir="/scratch/" chk=000143992.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 000143992 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 6 3 4 5 7 8 9 10 11 12 6 1.1761 1.5025 1.5025 1.3055 1.0947 1.0948 1.0953 1.0953 1.0948 1.0949 1.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 115.334 122.329 122.337 110.3545 110.3598 111.7343 108.5491 107.8685 107.8654 111.7368 110.3535 110.3587 107.8665 107.8634 108.5527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 2 1 2 1 5 6 5 6 6 5 6 5 10 10 10 10 -1 -1 -2 -2 179.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0142 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 4 4 4 5 5 5 3 3 3 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 9 7 8 9 10 11 12 10 11 12 -59.9919 59.9809 179.9944 120.0081 -120.0191 -0.0056 -179.9944 59.9935 -59.9825 0.0056 -120.0065 120.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1146 LenP2D= 4484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.96D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00733 0.00733 0.00733 0.04726 0.04726 0.04726 0.04726 0.06997 0.07081 0.07081 0.07433 0.15731 0.16000 0.16000 0.16000 0.16000 0.16095 0.24558 0.25000 0.32116 0.32346 0.33763 0.34205 0.34257 0.34263 0.34269 0.34619 0.65829 0.91665 1.13073 RFO step: Lambda=-1.65751620D-05 EMin= 7.32735278D-03 1 2 3 0.00244586 0.00000455 0.00000000 0.00000375 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.31483 2.87448 2.87448 2.55599 2.09482 2.09481 2.08064 2.08065 2.09481 2.09480 2.43444 2.01697 2.13310 2.13311 1.92314 1.92314 1.95352 1.85580 1.90274 1.90275 1.95354 1.92313 1.92314 1.90274 1.90275 1.85579 3.14115 3.14192 3.14160 3.14159 -1.02127 1.02119 3.14156 2.12027 -2.12046 -0.00009 -3.14156 1.02127 -1.02118 0.00009 -2.12027 2.12047 0.00233 -0.00075 -0.00075 -0.00055 -0.00013 -0.00013 -0.00075 -0.00075 -0.00012 -0.00012 -0.00056 0.00069 -0.00035 -0.00034 0.00005 0.00005 -0.00031 0.00003 0.00010 0.00010 -0.00031 0.00005 0.00005 0.00010 0.00010 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00068 0.00005 0.00005 0.00021 0.00019 0.00019 0.00002 0.00002 0.00019 0.00019 0.00066 0.00043 -0.00022 -0.00022 -0.00024 -0.00024 0.00014 -0.00070 0.00051 0.00051 0.00014 -0.00024 -0.00024 0.00051 0.00051 -0.00070 0.00000 0.00001 0.00000 0.00000 0.00058 -0.00057 0.00000 0.00058 -0.00057 0.00000 0.00000 -0.00058 0.00057 0.00000 -0.00058 0.00057 0.00170 -0.00234 -0.00233 -0.00080 -0.00044 -0.00044 -0.00225 -0.00226 -0.00044 -0.00043 -0.00072 0.00252 -0.00127 -0.00125 0.00061 0.00062 -0.00231 0.00102 0.00011 0.00011 -0.00232 0.00062 0.00062 0.00011 0.00011 0.00102 -0.00023 -0.00053 0.00001 0.00000 -0.00106 0.00093 -0.00006 -0.00091 0.00107 0.00008 0.00006 0.00106 -0.00093 -0.00008 0.00092 -0.00108 0.00238 -0.00229 -0.00228 -0.00060 -0.00026 -0.00025 -0.00223 -0.00223 -0.00025 -0.00025 -0.00007 0.00295 -0.00149 -0.00146 0.00037 0.00038 -0.00216 0.00032 0.00062 0.00062 -0.00218 0.00038 0.00038 0.00062 0.00061 0.00032 -0.00022 -0.00051 0.00001 0.00000 -0.00048 0.00036 -0.00006 -0.00034 0.00050 0.00008 0.00006 0.00049 -0.00036 -0.00008 0.00035 -0.00051 2.31721 2.87219 2.87221 2.55539 2.09456 2.09456 2.07841 2.07841 2.09456 2.09456 2.43438 2.01992 2.13162 2.13165 1.92351 1.92352 1.95135 1.85612 1.90336 1.90337 1.95136 1.92351 1.92352 1.90335 1.90336 1.85612 3.14093 3.14141 3.14160 3.14160 -1.02176 1.02154 3.14149 2.11993 -2.11996 -0.00001 -3.14149 1.02176 -1.02154 0.00001 -2.11993 2.11996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002327 0.000471 0.006131 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.849832e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 6 3 4 5 7 8 9 10 11 12 6 1.225 1.5211 1.5211 1.3526 1.1085 1.1085 1.101 1.101 1.1085 1.1085 1.2883 -DE/DX = 0.0023|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 115.5641 122.2177 122.2182 110.1877 110.1879 111.9283 106.3297 109.019 109.0196 111.9295 110.1875 110.1878 109.0188 109.0194 106.3291 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A16 A17 A18 2 1 2 5 6 5 6 5 6 10 10 10 -1 -1 -2 179.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.019 180.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 4 4 4 5 5 5 3 3 3 5 5 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 8 9 7 8 9 10 11 12 10 11 -58.5147 58.5096 179.9979 121.4823 -121.4933 -0.0051 -179.9979 58.5143 -58.5092 0.0051 -121.4827 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 3.682200 0.000000 4.662308 1.502511 0.000000 4.661674 1.502505 2.539100 0.000000 2.376700 1.305500 2.461675 2.461763 0.000000 1.176100 2.506100 3.545085 3.544589 1.200600 0.000000 5.364130 2.144818 1.094739 2.808056 3.172815 4.255009 0.000000 5.364304 2.144911 1.094774 2.808070 3.172960 4.255174 1.777500 0.000000 4.407277 2.162439 1.095332 3.485775 2.607680 3.430119 1.770326 1.770320 0.000000 4.406192 2.162442 3.485769 1.095302 2.607858 3.429297 3.806830 3.806828 4.312900 0.000000 5.363603 2.144875 2.808093 1.094837 3.172939 4.254628 2.633500 3.177292 3.806877 1.770359 0.000000 5.363778 2.144968 2.808106 1.094873 3.173084 4.254793 3.177292 2.633500 3.806874 1.770353 1.777700 0.000000 8.6790609 1.9193470 1.6035211 -9.88817 -1.00951 -0.77076 -0.69212 -0.64958 -0.58054 -0.44415 -0.41856 -0.40824 -0.40590 -0.38478 -0.36764 -0.36636 -0.35312 -0.33361 -0.25394 -0.18409 -0.10837 0.06131 0.08672 0.10349 0.12582 0.12687 0.13132 0.13268 0.15966 0.17275 0.17536 0.19950 0.20697 0.21748 0.26467 0.27286 0.28522 0.28812 0.31355 0.32261 0.37171 0.40607 0.43858 0.45162 0.46793 0.47779 0.49720 0.61501 0.63584 0.76744 0.80448 0.84103 0.86570 0.93713 0.99205 1.04082 1.04216 1.06291 1.08340 1.10282 1.14689 1.20707 1.28674 1.66445 22.29304 22.56481 22.63272 22.66679 22.82874 41.50916 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 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 -18.79038 -9.97898 -9.96444 -9.90543 -9.90540 -9.88817 -1.00951 -0.77076 -0.69212 -0.64958 -0.58054 -0.44415 -0.41856 -0.40824 -0.40590 -0.38478 -0.36764 -0.36636 -0.35312 -0.33361 -0.25394 -0.18409 -0.10837 0.06131 0.08672 0.10349 0.12582 0.12687 0.13132 0.13268 0.15966 0.17275 0.17536 0.19950 0.20697 0.21748 0.26467 0.27286 0.28522 0.28812 0.31355 0.32261 0.37171 0.40607 0.43858 0.45162 0.46793 0.47779 0.49720 0.61501 0.63584 0.76744 0.80448 0.84103 0.86570 0.93713 0.99205 1.04082 1.04216 1.06291 1.08340 1.10282 1.14689 1.20707 1.28674 1.66445 22.29304 22.56481 22.63272 22.66679 22.82874 41.50916 0.58053 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.12311 0.01029 0.02519 0.00000 -0.01664 0.01285 0.00001 -0.00006 0.07013 0.00000 0.00000 0.00000 0.00336 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00859 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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 1 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13248 0.85915 0.98436 0.82733 1.09691 1.26226 1.04000 0.19552 0.40279 0.34453 1.17455 0.81396 0.77097 0.38440 0.94694 0.91636 0.66072 0.03260 -0.15011 0.16765 1.17419 0.81426 0.72984 0.71484 0.92640 0.89329 0.92658 0.22057 0.15656 0.20468 1.17419 0.81426 0.72983 0.71489 0.92642 0.89325 0.92653 0.22066 0.15648 0.20470 1.17403 0.81404 0.71530 0.21356 0.95964 0.97979 0.81497 0.08985 0.30975 0.19057 1.17442 0.81378 0.78619 0.00628 0.97933 0.89988 0.72669 0.09815 0.17516 0.13695 0.50884 0.25877 0.50883 0.25879 0.51103 0.23168 0.51105 0.23167 0.50880 0.25883 0.50879 0.25885 4.5080 0.0014 -0.0001 4.5080 -39.8991 -33.8120 -34.3453 0.0001 -0.0001 0.0000 -3.8803 2.2068 1.6735 0.0001 -0.0001 0.0000 12.9195 -0.0004 -0.0007 -5.1707 -0.0019 0.0003 -5.6481 0.0008 0.0006 0.0000 -756.0991 -197.1447 -46.0467 -0.0008 0.0022 -0.0061 0.0000 -0.0015 0.0000 -146.6619 -109.3784 -41.7086 0.0000 0.0007 0.0019 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 3.865780 0.000000 4.850754 1.521109 0.000000 4.850394 1.521112 2.573798 0.000000 2.513207 1.352573 2.517338 2.517347 0.000000 1.224956 2.640824 3.684072 3.683687 1.288251 0.000000 5.572564 2.169425 1.108528 2.833368 3.244205 4.412502 0.000000 5.572663 2.169426 1.108526 2.833333 3.244266 4.412588 1.774450 0.000000 4.583466 2.185616 1.101027 3.525678 2.656239 3.553932 1.799052 1.799056 0.000000 4.582842 2.185635 3.525690 1.101031 2.656272 3.553277 3.840658 3.840618 4.358612 0.000000 5.572243 2.169422 2.833362 1.108524 3.244210 4.412171 2.641671 3.182276 3.840644 1.799049 0.000000 5.572342 2.169424 2.833327 1.108522 3.244271 4.412257 3.182276 2.641596 3.840604 1.799054 1.774437 0.000000 8.4900833 1.7644328 1.4881378 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1144 LenP2D= 4448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.18D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -268.756593919954 -268.814440243919 -0.057846323965 -268.865875763134 -0.051435519215 -268.227691173793 0.638184589342 -268.828440465573 -0.600749291780 -268.911770825773 -0.083330360201 -268.912877740839 -0.001106915066 -268.912967855976 -0.000090115137 -268.912975029892 -0.000007173916 -268.912970142297 0.000004887595 -268.912970141829 0.000000000468 -268.912970169359 -0.000000027530 -268.912970195840 -0.000000026480 -268.912970206307 -0.000000010467 -268.912970207187 -0.000000000880 -268.912970207238 -0.000000000050 -268.912970207247 -0.000000000009 -268.912970207 17 2.682797361201e+02 -1.025863376196e+03 2.892859625844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77358565e+00 5.38816661e-04 -2.53057587e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 6 6 1 1 1 1 1 1 -0.093334479 0.000015127 0.000000123 0.044105632 -0.000004830 0.000011711 -0.004693702 -0.007742348 0.000017652 -0.004626215 0.007734846 0.000017627 0.104504205 -0.000045523 -0.000000879 -0.069738952 0.000025595 -0.000000306 0.007455727 0.000265595 -0.004879539 0.007441399 0.000274980 0.004859260 -0.002964088 -0.002665382 -0.000002700 -0.002980681 0.002681257 -0.000002694 0.007422737 -0.000264968 -0.004822177 0.007408416 -0.000274350 0.004801921 0.104504205 0.027361481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -268.933036806237 -268.933101619307 -0.000064813070 -268.933078700575 0.000022918733 -268.933137259099 -0.000058558525 -268.933139968503 -0.000002709404 -268.933141783931 -0.000001815428 -268.933148233805 -0.000006449875 -268.933148237640 -0.000000003834 -268.933148278066 -0.000000040426 -268.933148273583 0.000000004483 -268.933148287838 -0.000000014255 -268.933148288006 -0.000000000167 -268.933148288070 -0.000000000064 -268.933148288076 -0.000000000006 -268.933148288 14 2.675091082508e+02 -1.012902673350e+03 2.832572148745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.800300 -9.997733 -9.975377 -9.912906 -9.912886 -9.910533 -0.988459 -0.761486 -0.677435 -0.647695 -0.574371 -0.443684 -0.411456 -0.410525 -0.403720 -0.370932 -0.363733 -0.357467 -0.356527 -0.336499 -0.250775 -0.186023 -0.117083 0.032317 0.080690 0.084679 0.098615 0.100131 0.121524 0.126342 0.150263 0.164350 0.167077 0.197454 0.204364 0.219337 0.247773 0.273403 0.283670 0.288690 0.289131 0.323664 0.349740 0.403934 0.412931 0.423347 0.457877 0.466571 0.484613 0.598626 0.625776 0.724556 0.783208 0.837072 0.844946 0.928435 0.929162 1.004190 1.015842 1.049106 1.066809 1.080461 1.096966 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1S|2S 1.13260 0.85905 0.99156 0.84504 1.05671 1.25484 1.03988 0.20380 0.41912 0.36121 1.17462 0.81402 0.77088 0.41346 0.91802 0.90766 0.65904 0.00469 -0.13687 0.17766 1.17423 0.81428 0.72836 0.72776 0.91793 0.88611 0.91921 0.21933 0.15683 0.20348 1.17423 0.81428 0.72836 0.72776 0.91798 0.88606 0.91921 0.21940 0.15677 0.20348 1.17416 0.81429 0.71883 0.29875 0.90926 0.95246 0.79253 0.03051 0.33235 0.21430 1.17454 0.81394 0.78810 0.14286 0.93513 0.87581 0.69250 0.07613 0.19091 0.14697 0.50352 0.26642 0.50352 0.26642 0.50804 0.23388 0.50804 0.23389 0.50352 0.26641 0.50352 0.26641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C H H H H H H -0.163806 0.296812 -0.747527 -0.747544 -0.237429 0.163098 0.230061 0.230059 0.258082 0.258067 0.230065 0.230063 0.00000 1.87164137e+00 4.90169646e-04 -2.64195434e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7572 0.0012 -0.0001 4.7572 -40.0891 -34.1429 -35.0426 -0.0010 -0.0001 0.0000 -3.6642 2.2819 1.3823 -0.0010 -0.0001 0.0000 22.0486 0.0003 -0.0016 -3.1953 0.0025 -0.0003 -4.3952 0.0004 -0.0003 0.0000 -820.4297 -200.7602 -47.6537 -0.0279 0.0026 -0.0237 0.0000 -0.0002 0.0000 -156.6912 -119.1241 -43.1087 0.0000 0.0000 -0.0049 0 -268.9331483 5.378E-9 6.73E-4 -2.7242766,1.6965672,1.0277094,-0.0007435,-0.0000523,0. C01 [X(C5H6O1)] 1.8716414 0.0004902 -0.0000264 @ -0.002326831 0.000009704 -0.000000104 0.000607741 0.000005441 -0.000004436 -0.000658534 -0.000196235 0.000000708 -0.000657592 0.000197781 0.000000707 -0.000009509 -0.000000439 0.000001181 0.002883674 -0.000015222 0.000000362 -0.000099725 -0.000001336 0.000083082 -0.000099102 -0.000002035 -0.000082336 0.000277842 0.000721116 0.000000044 0.000278456 -0.000722786 0.000000044 -0.000098522 0.000001657 0.000080675 -0.000097897 0.000002355 -0.000079928 76.05290000000001 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000143992 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21968.inp" -scrdir="/scratch/" chk=000143992-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 000143992 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.002884 0.000673 0.008115 0.003836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.123557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 193.2032111830 72 168 72 22 22 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 3.865779 0.000000 4.850754 1.521109 0.000000 4.850394 1.521111 2.573797 0.000000 2.513207 1.352572 2.517338 2.517346 0.000000 1.224956 2.640823 3.684072 3.683686 1.288251 0.000000 5.572565 2.169426 1.108528 2.833368 3.244205 4.412502 0.000000 5.572662 2.169427 1.108526 2.833333 3.244266 4.412587 1.774450 0.000000 4.583465 2.185616 1.101028 3.525678 2.656238 3.553932 1.799052 1.799057 0.000000 4.582841 2.185635 3.525690 1.101031 2.656272 3.553276 3.840659 3.840618 4.358612 0.000000 5.572243 2.169422 2.833361 1.108524 3.244209 4.412171 2.641671 3.182275 3.840644 1.799050 0.000000 5.572342 2.169424 2.833327 1.108522 3.244271 4.412257 3.182276 2.641596 3.840604 1.799054 1.774437 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:3,4,5,6,2,1/E:(1,2)/CRV:3.2,4.2,5.3,6.1/rA:12O1C3CCC2C2HHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 8.4900851 1.7644330 1.4881380 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= 1176 NPrTT= 6030 LenC2= 1144 LenP2D= 4448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.18D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -268.787624846639 -268.839802690364 -0.052177843725 -268.876103677992 -0.036300987627 -268.309411154528 0.566692523463 -268.866990043704 -0.557578889176 -268.932095250317 -0.065105206612 -268.932725154177 -0.000629903860 -268.933115346001 -0.000390191824 -268.933139912149 -0.000024566148 -268.933141942612 -0.000002030463 -268.933148240761 -0.000006298149 -268.933148267946 -0.000000027185 -268.933148235393 0.000000032553 -268.933148286954 -0.000000051561 -268.933148287369 -0.000000000415 -268.933148287439 -0.000000000070 -268.933148287447 -0.000000000009 -268.933148287447 0.000000000001 -268.933148287 18 2.675091088517e+02 -1.012902691331e+03 2.832572230085e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 402653184 MDV= 399163569 LenX= 399163569 LenY= 399157944 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4355353. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.82D-15 2.56D-09 XBig12= 4.45D+02 1.84D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.82D-15 2.56D-09 XBig12= 2.54D+02 3.56D+00. 36 vectors produced by pass 2 Test12= 2.82D-15 2.56D-09 XBig12= 1.06D+00 2.54D-01. 36 vectors produced by pass 3 Test12= 2.82D-15 2.56D-09 XBig12= 2.66D-04 5.45D-03. 18 vectors produced by pass 4 Test12= 2.82D-15 2.56D-09 XBig12= 8.78D-08 6.68D-05. 4 vectors produced by pass 5 Test12= 2.82D-15 2.56D-09 XBig12= 1.98D-11 1.06D-06. 1 vectors produced by pass 6 Test12= 2.82D-15 2.56D-09 XBig12= 7.69D-15 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 167 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.075 0.001 43.499 0.000 0.000 32.794 302.730 0.006 58.797 0.000 0.000 48.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.300S 2017-07-19T06:13:52.000+02:00 -18.80030 -9.99773 -9.97538 -9.91291 -9.91289 -9.91053 -0.98846 -0.76149 -0.67743 -0.64769 -0.57437 -0.44368 -0.41146 -0.41052 -0.40372 -0.37093 -0.36373 -0.35747 -0.35653 -0.33650 -0.25078 -0.18602 -0.11708 0.03232 0.08069 0.08468 0.09862 0.10013 0.12152 0.12634 0.15026 0.16435 0.16708 0.19745 0.20436 0.21934 0.24777 0.27340 0.28367 0.28869 0.28913 0.32366 0.34974 0.40393 0.41293 0.42335 0.45788 0.46657 0.48461 0.59863 0.62578 0.72456 0.78321 0.83707 0.84495 0.92843 0.92916 1.00419 1.01584 1.04911 1.06681 1.08046 1.09697 1.13402 1.27352 1.64265 22.27475 22.55168 22.62286 22.62640 22.75127 41.48617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C H H H H H H -0.163806 0.296812 -0.747527 -0.747544 -0.237429 0.163098 0.230061 0.230059 0.258082 0.258067 0.230065 0.230063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.163806 0.296812 -0.029325 -0.029350 -0.237429 0.163098 0.00000 -1.87164068e+00 3.38739801e-04 2.64676058e-05 1.09074683e+02 8.60559298e-04 4.34993665e+01 -2.68862479e-04 -1.90926716e-06 3.27936280e+01 -46.9290 -4.1955 -0.0007 -0.0006 -0.0006 10.6161 27.3962 66.4995 130.7358 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 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 -46.3468 66.3740 130.6776 171.9203 341.7397 414.6077 454.2243 462.8119 605.6376 653.1633 909.7464 924.2253 958.2851 1069.0439 1182.5515 1213.4972 1370.4619 1382.3338 1442.3616 1447.5200 1459.6633 1466.6861 1702.9362 2237.0360 2962.5641 2968.1816 3036.0595 3042.2990 3112.3543 3115.2263 5.1962 1.0193 1.5809 2.1291 2.4486 11.7498 2.5727 4.1838 9.3683 4.3110 1.2125 1.4733 2.0865 1.7324 2.8508 3.9162 1.2154 1.1922 1.0501 1.0543 1.0851 1.0443 9.2442 12.1691 1.0380 1.0382 1.0958 1.0951 1.0988 1.0992 0.0066 0.0026 0.0159 0.0371 0.1685 1.1900 0.3127 0.5280 2.0246 1.0836 0.5912 0.7415 1.1289 1.1665 2.3489 3.3977 1.3449 1.3422 1.2872 1.3015 1.3622 1.3236 15.7949 35.8801 5.3678 5.3888 5.9512 5.9719 6.2709 6.2852 3.3701 0.0000 1.6141 0.2143 0.5337 15.9053 4.5496 9.5880 10.6956 0.1124 0.0000 0.4872 5.5993 10.1948 121.5792 38.7142 34.6728 21.1521 8.0685 0.0000 9.0528 35.4952 1.6953 1052.8410 2.3868 23.7576 0.0002 29.9330 19.8907 9.8615 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.26 0.00 0.00 -0.12 0.00 -0.23 0.03 0.00 0.23 0.03 0.00 0.00 -0.40 0.00 0.00 0.06 0.00 -0.24 0.15 0.00 -0.24 0.15 0.00 -0.39 -0.08 0.00 0.39 -0.08 0.00 0.24 0.15 0.00 0.24 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.16 0.26 -0.32 0.16 0.26 0.00 0.00 -0.34 0.00 0.00 0.34 -0.32 -0.16 -0.26 0.32 0.16 -0.26 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.04 0.33 -0.10 0.28 -0.33 0.10 0.28 0.00 0.00 -0.29 0.00 0.00 -0.29 0.33 0.10 0.28 -0.33 -0.10 0.28 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 0.00 0.10 0.26 -0.22 0.10 -0.26 0.22 0.10 0.00 0.00 -0.45 0.00 0.00 -0.45 0.26 0.22 0.10 -0.26 -0.22 0.10 0.12 0.00 0.00 0.07 0.00 0.00 -0.15 0.14 0.00 -0.15 -0.14 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.17 0.33 0.00 -0.17 0.33 0.00 -0.40 -0.04 0.00 -0.40 0.04 0.00 -0.17 -0.33 0.00 -0.17 -0.33 0.00 0.00 0.38 0.00 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.32 0.00 0.00 -0.82 0.00 -0.06 0.06 0.00 -0.06 0.06 0.00 -0.14 -0.06 0.00 0.14 -0.06 0.00 0.06 0.06 0.00 0.06 0.06 0.00 0.00 0.00 0.07 0.00 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.16 -0.14 -0.35 -0.16 0.14 0.35 -0.16 0.00 0.00 -0.31 0.00 0.00 -0.31 -0.14 0.35 -0.16 0.14 -0.35 -0.16 0.00 -0.06 0.00 0.00 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