Gaussian 09 GINC-KIMIK2125 CBGUSER 000069357 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 54.0275 0 1 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18341.inp" -scrdir="/scratch/" chk=000069357.chk nprocshared=8 mem=31GB #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 000069357 1 2 3 4 5 6 7 8 9 10 11 16 14 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 3 4 4 4 2 3 10 11 4 5 6 7 8 9 1.455 1.4198 1.0189 1.0188 1.5137 1.0965 1.0965 1.0937 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 10 1 1 1 4 4 5 3 3 3 7 7 8 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 10 11 11 4 5 6 5 6 6 7 8 9 8 9 9 107.5269 100.5098 100.5131 106.5781 109.0081 109.8673 109.8673 109.5352 109.5352 109.0151 110.9574 110.6325 110.6341 108.8087 108.8102 106.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 2 1 1 1 1 5 5 5 6 6 6 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 2 2 3 3 3 10 4 4 4 4 4 4 4 4 4 10 11 4 5 6 11 7 8 9 7 8 9 7 8 9 -125.3722 125.3851 180.0 -59.9647 59.9647 -104.4094 180.0 -59.1279 59.125 59.7599 -179.368 -61.1151 -59.7599 61.1122 179.3651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 11 11 11 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= 741 NPrTT= 3675 LenC2= 736 LenP2D= 2949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 7.42D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00567 0.00585 0.01431 0.04878 0.05595 0.05739 0.05816 0.06526 0.10769 0.12539 0.13518 0.15727 0.16004 0.16006 0.16987 0.22721 0.24464 0.30274 0.33231 0.34067 0.34192 0.34227 0.34323 0.35196 0.42559 0.44513 0.45793 RFO step: Lambda=-7.97969488D-06. 1 2 3 0.00198829 0.00000460 0.00000000 0.00000979 0.00000875 0.00000875 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.83398 2.78753 1.95855 1.95834 2.89429 2.09573 2.09584 2.08941 2.08640 2.08639 1.88656 1.81493 1.81511 1.90357 1.85050 1.91378 1.91399 1.95001 1.94964 1.88577 1.91647 1.93427 1.93406 1.89344 1.89343 1.89114 -2.14215 2.14882 -3.14055 -1.03277 1.03517 -1.92821 3.14146 -1.05016 1.05004 1.05729 -3.13433 -1.03413 -1.05751 1.03406 3.13426 0.00038 0.00157 -0.00012 -0.00006 -0.00056 -0.00040 -0.00040 -0.00026 -0.00012 -0.00012 0.00007 0.00026 0.00007 -0.00019 0.00013 -0.00016 -0.00018 0.00003 0.00005 0.00012 0.00017 -0.00006 -0.00003 -0.00006 -0.00006 0.00004 -0.00005 0.00003 0.00000 0.00002 -0.00003 -0.00013 0.00000 0.00001 -0.00001 0.00011 0.00011 0.00009 -0.00010 -0.00010 -0.00011 0.00098 0.00411 -0.00111 -0.00114 -0.00053 -0.00110 -0.00105 0.00036 -0.00081 -0.00082 -0.00115 -0.00107 -0.00054 -0.00116 0.00057 -0.00337 -0.00339 0.00226 0.00212 0.00156 0.00207 -0.00154 -0.00162 -0.00029 -0.00028 0.00169 -0.00318 -0.00128 0.00007 0.00127 -0.00095 0.00157 0.00005 0.00005 0.00008 0.00252 0.00252 0.00255 -0.00252 -0.00252 -0.00249 0.00055 0.00303 0.00063 0.00084 -0.00197 -0.00053 -0.00060 -0.00107 0.00025 0.00029 -0.00029 0.00188 0.00094 0.00002 -0.00159 0.00011 -0.00003 -0.00026 0.00010 0.00161 -0.00051 0.00064 0.00095 -0.00020 -0.00018 -0.00073 -0.00077 -0.00187 -0.00019 -0.00138 0.00064 -0.00193 0.00010 -0.00007 0.00006 0.00110 0.00093 0.00106 -0.00086 -0.00103 -0.00090 0.00153 0.00714 -0.00047 -0.00030 -0.00250 -0.00164 -0.00166 -0.00071 -0.00056 -0.00053 -0.00144 0.00081 0.00040 -0.00115 -0.00102 -0.00326 -0.00341 0.00199 0.00221 0.00313 0.00156 -0.00090 -0.00068 -0.00049 -0.00046 0.00096 -0.00395 -0.00315 -0.00012 -0.00012 -0.00030 -0.00037 0.00016 -0.00002 0.00015 0.00363 0.00346 0.00362 -0.00339 -0.00356 -0.00340 2.83551 2.79467 1.95807 1.95804 2.89179 2.09409 2.09418 2.08871 2.08585 2.08586 1.88512 1.81574 1.81551 1.90242 1.84948 1.91052 1.91058 1.95200 1.95185 1.88889 1.91803 1.93337 1.93338 1.89295 1.89297 1.89210 -2.14610 2.14567 -3.14068 -1.03290 1.03487 -1.92858 -3.14157 -1.05018 1.05019 1.06092 -3.13087 -1.03051 -1.06089 1.03050 3.13086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001575 0.000301 0.005113 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.804637e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 3 4 4 4 2 3 10 11 4 5 6 7 8 9 1.4997 1.4751 1.0364 1.0363 1.5316 1.109 1.1091 1.1057 1.1041 1.1041 -DE/DX = 0.0004|-DE/DX = 0.0016|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 10 1 1 1 4 4 5 3 3 3 7 7 8 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 10 11 11 4 5 6 5 6 6 7 8 9 8 9 9 108.0919 103.988 103.9983 109.0667 106.0257 109.6514 109.6638 111.7274 111.7061 108.0465 109.8054 110.8256 110.8133 108.486 108.4854 108.3545 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 3 2 2 2 1 1 1 1 5 5 5 6 6 1 1 1 1 1 2 3 3 3 3 3 3 3 3 2 2 3 3 3 10 4 4 4 4 4 4 4 4 10 11 4 5 6 11 7 8 9 7 8 9 7 8 -122.7359 123.1185 -179.9405 -59.1735 59.3111 -110.4783 -180.0077 -60.1698 60.1628 60.5783 -179.5838 -59.2511 -60.5906 59.2473 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; 0.000000 1.454965 0.000000 1.419750 2.318791 0.000000 2.388923 3.670339 1.513715 0.000000 2.067912 2.555697 1.096548 2.145651 0.000000 2.067912 2.555697 1.096548 2.145651 1.785600 0.000000 3.345292 4.473981 2.161410 1.093665 2.491573 2.491573 0.000000 2.649458 3.993269 2.158472 1.095159 3.061488 2.496221 1.779832 0.000000 2.649425 3.993247 2.158432 1.095079 2.496222 3.061430 1.779782 1.759300 0.000000 1.922485 1.018922 2.947041 4.169833 3.427788 2.971938 5.026341 4.239727 4.566120 0.000000 1.922479 1.018846 2.947105 4.169895 2.972079 3.427806 5.026424 4.566165 4.239817 1.633600 0.000000 30.4026537 4.0923305 3.8550642 -0.76235 -0.65673 -0.53406 -0.46017 -0.44591 -0.40090 -0.36975 -0.33686 -0.30857 -0.29680 -0.20299 -0.20122 0.04142 0.06878 0.11712 0.13174 0.13733 0.14998 0.18186 0.18549 0.20954 0.21226 0.28482 0.28619 0.29307 0.31040 0.38918 0.41854 0.47626 0.52781 0.56056 0.66112 0.76755 0.79910 0.88392 0.90734 0.92942 0.96401 1.01130 1.07557 1.09472 1.10862 1.24890 1.33492 1.68678 22.51014 22.63615 31.41014 41.50269 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 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 -18.77468 -14.02189 -9.92485 -9.87675 -0.97639 -0.76235 -0.65673 -0.53406 -0.46017 -0.44591 -0.40090 -0.36975 -0.33686 -0.30857 -0.29680 -0.20299 -0.20122 0.04142 0.06878 0.11712 0.13174 0.13733 0.14998 0.18186 0.18549 0.20954 0.21226 0.28482 0.28619 0.29307 0.31040 0.38918 0.41854 0.47626 0.52781 0.56056 0.66112 0.76755 0.79910 0.88392 0.90734 0.92942 0.96401 1.01130 1.07557 1.09472 1.10862 1.24890 1.33492 1.68678 22.51014 22.63615 31.41014 41.50269 0.58056 0.00000 0.00000 0.00000 -0.11310 0.04413 0.04785 0.03916 -0.00001 -0.00929 0.00001 -0.03464 0.01436 -0.00001 0.02618 -0.00005 0.01971 -0.05428 -0.01835 0.01556 0.01220 0.00002 0.02383 0.00000 0.00404 0.00000 0.00885 0.00216 -0.00001 0.00000 -0.00441 0.02695 -0.00025 0.00022 0.00000 0.00209 0.04027 0.00000 0.01195 -0.00290 -0.01345 0.00002 -0.00562 -0.01012 -0.00001 0.00662 0.00000 -0.04292 0.02208 0.14152 -0.00223 0.00069 0.00044 -1.73064 0.45929 -0.00001 0.00001 0.00001 -0.15008 0.05881 0.06394 0.05246 -0.00001 -0.01272 0.00001 -0.04650 0.01933 -0.00001 0.03524 -0.00007 0.02587 -0.07262 -0.02498 0.02025 0.01557 0.00002 0.03089 0.00000 0.00626 0.00001 0.01104 0.00347 -0.00001 0.00000 -0.00571 0.03991 -0.00277 0.00283 0.00000 0.00386 0.05776 0.00000 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6PX 6PY 6PZ 2 N 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13247 0.85925 0.95632 0.91747 0.88072 1.10755 1.39769 0.14333 0.37898 0.51201 1.15979 0.83050 0.89139 0.83167 0.77040 1.18065 0.97990 0.11833 0.51984 0.17690 1.17438 0.81424 0.75471 0.54684 0.80686 0.83106 0.97006 0.02286 0.07971 0.19491 1.17419 0.81436 0.72774 0.66536 0.88139 0.91936 0.93519 0.13920 0.19596 0.23593 0.52146 0.28594 0.52146 0.28594 0.51201 0.27661 0.51291 0.26207 0.51294 0.26201 0.51312 0.19546 0.51315 0.19542 -0.4321 0.2429 -0.0002 0.4957 -20.4977 -27.8195 -23.8989 -3.5732 0.0004 0.0001 3.5743 -3.7475 0.1731 -3.5732 0.0004 0.0001 -18.5914 1.7197 0.0003 1.6340 7.9584 0.0001 -5.3028 1.0681 0.0003 -0.0003 -318.2809 -63.7626 -38.9944 -20.4102 0.0008 -2.6865 0.0005 0.0008 0.0002 -71.5364 -57.6151 -15.7525 0.0010 0.0000 -0.0580 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; 0.000000 1.499676 0.000000 1.475097 2.408086 0.000000 2.401897 3.739368 1.531594 0.000000 2.122762 2.636394 1.109013 2.198470 0.000000 2.122960 2.637770 1.109069 2.198246 1.794994 0.000000 3.375503 4.565435 2.171600 1.105670 2.541265 2.541055 0.000000 2.656054 4.048715 2.183380 1.104076 3.114988 2.547199 1.793215 0.000000 2.655809 4.047815 2.183219 1.104069 2.547325 3.114735 1.793203 1.790434 0.000000 2.018563 1.036419 3.062528 4.274634 3.523875 3.064079 5.143502 4.333826 4.669420 0.000000 2.018620 1.036308 3.065131 4.275879 3.067777 3.527392 5.145586 4.669861 4.334060 1.688139 0.000000 28.5322248 3.9352733 3.6946862 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 741 NPrTT= 3675 LenC2= 736 LenP2D= 2936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 8.14D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -209.956923338254 -209.989712892390 -0.032789554136 -210.048511754113 -0.058798861723 -210.048127914944 0.000383839169 -210.048853688364 -0.000725773421 -210.048863727468 -0.000010039104 -210.048866015187 -0.000002287718 -210.048863986636 0.000002028551 -210.048864002491 -0.000000015855 -210.048864014796 -0.000000012305 -210.048864016410 -0.000000001615 -210.048864016751 -0.000000000340 -210.048864016754 -0.000000000004 -210.048864016755 0.000000000000 -210.048864017 14 2.094141872296e+02 -7.569854618920e+02 2.049852923404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2005087. IVT= 28076 IEndB= 28076 NGot= 4160749568 MDV= 4159618138 LenX= 4159618138 LenY= 4159614781 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69997205e-01 9.55672159e-02 -6.54311684e-05 1 2 3 4 5 6 7 8 9 10 11 8 7 6 6 1 1 1 1 1 1 1 0.013515080 0.027559089 0.000005079 -0.011689037 -0.004085940 -0.000057336 0.020977090 -0.017983961 0.000001286 0.000858669 0.010126976 -0.000042864 -0.002321968 -0.007651378 0.005175854 -0.002321525 -0.007651612 -0.005175882 0.003925966 -0.005181313 -0.000000036 0.001795433 0.002656052 -0.005993424 0.001800731 0.002686023 0.006035445 -0.013258738 -0.000253636 -0.014479767 -0.013281701 -0.000220299 0.014531646 0.027559089 0.009617196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -210.054991949738 -210.055020782286 -0.000028832548 -210.055018427749 0.000002354537 -210.055030414386 -0.000011986637 -210.055030672550 -0.000000258165 -210.055030682117 -0.000000009566 -210.055030682511 -0.000000000395 -210.055030682563 -0.000000000052 -210.055030682565 -0.000000000002 -210.055030683 9 2.090614378627e+02 -7.508818996592e+02 2.022210976330e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2005087. IVT= 28076 IEndB= 28076 NGot= 4160749568 MDV= 4159618138 LenX= 4159618138 LenY= 4159614781 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= 1485 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 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 -18.776709 -14.021084 -9.931417 -9.882879 -0.943150 -0.747593 -0.654023 -0.534800 -0.448443 -0.434857 -0.396858 -0.358594 -0.331845 -0.309206 -0.300024 -0.203937 -0.194853 0.018955 0.065956 0.106294 0.124286 0.134364 0.135051 0.176987 0.179226 0.204399 0.205578 0.282214 0.282329 0.299578 0.304727 0.367513 0.420490 0.458300 0.541418 0.550747 0.662429 0.759910 0.799845 0.877699 0.883299 0.927416 0.959759 1.012453 1.072574 1.081564 1.096534 1.238405 1.289743 1.657390 22.500613 22.623333 31.396549 41.484635 29.119605 22.050687 15.960116 15.956942 2.433369 1.972934 1.666111 1.523313 1.307383 1.631204 1.005258 1.599920 1.291663 1.130460 1.674660 2.248400 1.958694 2.805823 1.200834 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13261 0.85915 0.96441 0.93247 0.85647 1.08451 1.39319 0.16580 0.38300 0.51659 1.15979 0.83061 0.88425 0.83219 0.76084 1.18547 0.96518 0.13329 0.54423 0.18330 1.17448 0.81424 0.75445 0.57545 0.78791 0.81554 0.96051 0.02694 0.08282 0.19879 1.17423 0.81438 0.72687 0.67651 0.87230 0.91136 0.93174 0.14072 0.19111 0.23726 0.51528 0.28823 0.51530 0.28850 0.50749 0.28574 0.50888 0.26436 0.50888 0.26434 0.50306 0.20600 0.50309 0.20588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C H H H H H H H -0.288199 -0.479158 -0.191117 -0.676487 0.196486 0.196198 0.206763 0.226762 0.226784 0.290932 0.291037 0.00000 -1.51879492e-01 1.77062822e-02 -2.14290621e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3860 0.0450 -0.0054 0.3887 -20.0341 -27.6919 -23.8373 -3.3972 0.0091 0.0107 3.8203 -3.8374 0.0172 -3.3972 0.0091 0.0107 -20.5070 0.4631 -0.0197 1.4930 7.7170 -0.0196 -5.7310 0.7835 -0.0051 -0.0257 -326.4955 -66.1805 -39.5138 -18.7152 0.0601 -0.6973 -0.0085 0.0541 -0.0016 -74.6442 -58.5432 -16.1105 0.0518 0.0115 0.5407 0 -210.0550307 4.009E-9 5.171E-4 2.8402807,-2.8530412,0.0127605,-2.5257573,0.0067492,0.0079424 C01 [X(C2H7N1O1)] -0.1518795 0.0177063 -0.0021429 @ -0.000776344 0.001105325 0.000017305 -0.000147570 0.000058724 -0.000101077 0.001839799 -0.001633684 -0.000010987 -0.000336574 -0.000355461 0.000017930 -0.000081762 0.000429219 -0.000196669 -0.000102282 0.000432544 0.000206605 -0.000114897 0.000259013 -0.000002449 -0.000020492 -0.000101425 0.000079124 -0.000008816 -0.000093320 -0.000078031 -0.000137867 -0.000069963 0.000187549 -0.000113195 -0.000030972 -0.000119299 54.0275 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000069357 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 54.0275 0 1 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20814.inp" -scrdir="/scratch/" chk=000069357-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 000069357 1 2 3 4 5 6 7 8 9 10 11 16 14 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 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 (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| 0.001829 0.000515 0.006068 0.002324 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.070774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 129.5443492202 54 124 54 17 17 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; 0.000000 1.499676 0.000000 1.475096 2.408085 0.000000 2.401896 3.739368 1.531594 0.000000 2.122762 2.636393 1.109012 2.198470 0.000000 2.122961 2.637769 1.109069 2.198246 1.794994 0.000000 3.375502 4.565434 2.171600 1.105669 2.541264 2.541055 0.000000 2.656055 4.048715 2.183380 1.104076 3.114988 2.547199 1.793214 0.000000 2.655809 4.047814 2.183218 1.104068 2.547324 3.114734 1.793202 1.790433 0.000000 2.018563 1.036419 3.062528 4.274634 3.523875 3.064079 5.143502 4.333826 4.669419 0.000000 2.018620 1.036307 3.065130 4.275879 3.067776 3.527392 5.145586 4.669861 4.334060 1.688138 0.000000 C2H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 54.0275 AuxInfo=1/0/N:4,3,2,1/rA:11ONCCHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;/rC:;;;;;;;;;;; 28.5322319 3.9352744 3.6946871 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= 741 NPrTT= 3675 LenC2= 736 LenP2D= 2936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 8.14D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -209.969581714931 -209.999396845395 -0.029815130464 -210.054602197613 -0.055205352218 -210.053831835504 0.000770362109 -210.055028721184 -0.001196885680 -210.055050589012 -0.000021867828 -210.055053093839 -0.000002504827 -210.055029378810 0.000023715029 -210.055029394452 -0.000000015642 -210.055029412343 -0.000000017891 -210.055029414383 -0.000000002041 -210.055029414584 -0.000000000200 -210.055029414585 -0.000000000001 -210.055029414584 0.000000000001 -210.055029415 14 2.090614396238e+02 -7.508819316206e+02 2.022211133620e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2005071. IVT= 28060 IEndB= 28060 NGot= 939524096 MDV= 938392682 LenX= 938392682 LenY= 938389325 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= 1485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1978600. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.75D-15 2.78D-09 XBig12= 3.98D+01 2.99D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.75D-15 2.78D-09 XBig12= 2.89D+00 5.10D-01. 33 vectors produced by pass 2 Test12= 1.75D-15 2.78D-09 XBig12= 1.65D-02 3.50D-02. 33 vectors produced by pass 3 Test12= 1.75D-15 2.78D-09 XBig12= 1.91D-06 2.77D-04. 11 vectors produced by pass 4 Test12= 1.75D-15 2.78D-09 XBig12= 1.35D-10 2.56D-06. 2 vectors produced by pass 5 Test12= 1.75D-15 2.78D-09 XBig12= 1.56D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 145 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.608 0.417 28.769 0.001 0.016 30.768 63.853 -0.516 44.604 0.009 0.024 46.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT76.900S Sat Jun 3 12:53:56 2017 -18.77671 -14.02108 -9.93142 -9.88288 -0.94315 -0.74759 -0.65402 -0.53480 -0.44844 -0.43486 -0.39686 -0.35859 -0.33184 -0.30921 -0.30002 -0.20394 -0.19485 0.01895 0.06595 0.10629 0.12429 0.13437 0.13505 0.17699 0.17923 0.20440 0.20558 0.28221 0.28233 0.29958 0.30472 0.36751 0.42049 0.45830 0.54141 0.55074 0.66243 0.75991 0.79984 0.87770 0.88330 0.92742 0.95976 1.01245 1.07257 1.08156 1.09653 1.23841 1.28975 1.65740 22.50061 22.62333 31.39655 41.48463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C H H H H H H H -0.288195 -0.479165 -0.191110 -0.676485 0.196483 0.196194 0.206762 0.226760 0.226783 0.290933 0.291039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O N C C -0.288195 0.102808 0.201567 -0.016179 0.00000 -1.52275103e-01 -1.38969284e-02 2.20478483e-03 4.66080465e+01 4.17063483e-01 2.87691562e+01 1.09302012e-03 1.61486080e-02 3.07679203e+01 -17.8128 -14.5398 0.0006 0.0008 0.0010 20.9560 100.2792 189.0470 240.2417 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 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 100.2390 189.0224 240.1009 277.1101 453.5158 792.2729 813.0642 831.3067 1020.5894 1084.2799 1138.1353 1152.0381 1209.4501 1233.8618 1351.8429 1389.6742 1459.7964 1482.1096 1496.8227 1605.1164 2962.6393 2990.5258 3015.9581 3088.3136 3097.0161 3312.2419 3452.4915 3.0081 1.0921 1.1510 2.9267 3.8895 4.3177 1.0785 2.2221 2.2616 1.9894 1.3686 2.0917 1.1317 1.1787 1.3044 1.2498 1.0415 1.0465 1.0791 1.0698 1.0560 1.0359 1.1081 1.0988 1.1012 1.0411 1.0991 0.0178 0.0230 0.0391 0.1324 0.4713 1.5968 0.4201 0.9048 1.3879 1.3780 1.0445 1.6356 0.9753 1.0573 1.4044 1.4221 1.3077 1.3545 1.4245 1.6240 5.4609 5.4582 5.9384 6.1747 6.2233 6.7295 7.7190 0.1989 74.0487 5.2199 6.2867 13.0849 5.7189 3.2867 38.6045 38.7441 40.3048 4.4067 31.2057 0.9666 0.4591 8.5586 26.3395 10.8057 7.5018 6.2596 14.5989 57.6197 21.1089 48.1439 35.9962 48.8276 5.8546 0.1954 8 7 6 6 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 -0.17 -0.17 0.09 0.26 0.17 -0.09 0.26 0.00 0.00 -0.16 0.14 -0.16 -0.30 -0.14 0.16 -0.30 -0.12 0.38 -0.12 0.12 -0.38 -0.11 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.03 0.02 0.04 -0.03 0.00 0.00 -0.20 0.09 0.11 0.04 -0.09 -0.11 0.04 -0.25 -0.51 -0.36 0.25 0.51 -0.36 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.00 0.01 0.09 0.14 -0.01 -0.09 0.14 0.00 0.00 -0.58 0.30 0.37 0.23 -0.30 -0.37 0.23 0.06 0.09 0.06 -0.06 -0.09 0.06 0.10 0.18 0.00 -0.06 -0.18 0.00 0.06 0.20 0.00 -0.11 -0.14 0.00 0.15 0.20 -0.01 0.15 0.20 0.01 0.14 -0.43 0.00 -0.35 -0.19 0.00 -0.35 -0.19 0.01 0.05 -0.31 0.00 0.05 -0.31 0.00 0.12 -0.13 0.00 0.31 0.05 0.00 -0.16 0.07 0.00 -0.27 0.02 0.00 -0.29 0.04 0.00 -0.29 0.04 0.00 -0.10 -0.17 0.00 -0.44 -0.02 -0.01 -0.44 -0.02 0.01 0.18 0.24 0.01 0.18 0.24 -0.01 -0.19 0.26 0.00 0.26 -0.22 0.00 -0.06 -0.13 0.00 -0.05 -0.05 0.00 0.14 -0.05 0.02 0.15 -0.06 -0.01 -0.41 0.38 0.00 0.29 0.05 0.02 0.30 0.04 -0.02 0.05 0.32 0.07 0.05 0.32 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.04 0.31 -0.33 -0.23 -0.31 0.33 -0.23 0.00 0.00 -0.17 0.35 -0.26 -0.19 -0.35 0.26 -0.19 0.02 0.00 0.01 -0.02 0.00 0.01 0.16 0.09 0.00 -0.05 0.10 0.00 -0.08 -0.16 0.00 -0.12 -0.04 0.00 0.11 -0.09 0.01 0.11 -0.09 -0.01 -0.47 0.37 0.00 0.18 0.06 0.03 0.19 0.05 -0.02 0.18 -0.42 -0.07 0.18 -0.42 0.07 0.01 -0.09 0.00 -0.05 -0.03 0.00 0.24 0.03 0.00 -0.20 0.03 0.00 0.40 0.00 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