Gaussian 09 GINC-KIMIK2032 CBGUSER 000261527 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31140.inp" -scrdir="/scratch/" chk=000261527.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 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 4 4 5 6 6 7 7 8 8 9 10 5 16 10 4 10 15 5 6 7 8 11 9 12 9 13 14 17 1.383 0.9872 1.2157 1.4272 1.4046 1.0259 1.4244 1.4001 1.3929 1.401 1.098 1.4016 1.0857 1.3944 1.0897 1.0889 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 10 15 15 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 17 17 111.537 125.7656 114.81 119.4244 118.0701 123.936 117.9939 115.1253 122.858 122.0167 120.1343 119.7951 120.0707 118.6746 120.8964 120.429 120.9355 119.0405 120.024 120.2451 119.4897 120.2652 123.3508 123.7587 112.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 5 6 5 6 2 17 2 17 1 7 1 7 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 179.9919 -0.0129 179.9791 -0.0282 -0.0119 179.9808 -0.0197 -179.9698 179.9709 0.0209 -0.0054 179.9994 -179.9986 0.0062 -179.9978 0.0042 -0.005 179.997 -179.9997 -0.0009 -0.0048 179.994 0.0027 -179.9997 -179.9993 -0.0018 0.0023 179.9995 -179.9965 0.0008 -0.0012 -179.9985 -179.9988 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2667 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.97D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01331 0.01486 0.01632 0.01759 0.01908 0.01917 0.01989 0.02081 0.02095 0.02106 0.02120 0.02129 0.02143 0.07484 0.13116 0.15916 0.16000 0.16000 0.16002 0.16077 0.16438 0.21969 0.22153 0.22244 0.23567 0.24519 0.26029 0.31681 0.32613 0.34378 0.34847 0.34956 0.35249 0.38724 0.40793 0.41600 0.42903 0.43465 0.45751 0.45956 0.46804 0.47742 0.49559 0.50482 0.82433 RFO step: Lambda=-1.44176663D-07. 1 2 0.00022936 0.00000002 0.00000104 0.00000104 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.67416 1.86519 2.38489 2.68195 2.62013 1.93829 2.69241 2.67709 2.65720 2.67164 2.06295 2.67451 2.07408 2.66896 2.06895 2.06874 2.10577 1.94674 2.23824 1.99470 2.05025 2.02867 2.17687 2.07765 2.00517 2.16178 2.11623 2.08835 2.07320 2.12163 2.08283 2.09819 2.10217 2.10904 2.08017 2.09398 2.09228 2.08802 2.10289 2.20421 2.13910 1.93988 3.14153 -0.00007 -3.14158 0.00001 0.00001 -3.14158 0.00015 3.14153 -3.14145 -0.00007 -0.00001 3.14159 3.14158 0.00000 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00006 -0.00005 -0.00007 0.00006 -0.00001 0.00002 -0.00007 0.00006 0.00012 0.00004 0.00000 0.00006 0.00000 0.00007 0.00001 0.00003 0.00000 -0.00002 -0.00006 -0.00002 0.00008 -0.00007 0.00006 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00009 -0.00006 0.00011 0.00000 0.00005 -0.00005 0.00005 0.00008 0.00000 0.00005 0.00005 0.00004 0.00001 0.00002 0.00012 0.00000 -0.00006 0.00011 -0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00003 0.00004 0.00010 -0.00014 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 0.00006 -0.00005 0.00000 0.00004 -0.00006 0.00026 -0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00008 -0.00009 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00003 0.00021 -0.00009 0.00005 -0.00018 0.00017 0.00021 0.00001 0.00000 0.00008 -0.00005 0.00009 0.00002 0.00006 -0.00010 -0.00005 -0.00020 -0.00027 0.00048 -0.00025 0.00024 0.00001 -0.00010 0.00003 0.00007 -0.00001 -0.00020 0.00021 -0.00009 0.00012 -0.00003 -0.00001 0.00018 -0.00017 0.00003 0.00012 -0.00015 -0.00002 0.00015 -0.00013 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00013 -0.00010 -0.00013 0.00015 0.00002 0.00005 -0.00013 0.00011 0.00026 0.00009 0.00000 0.00013 0.00000 0.00014 0.00003 0.00007 0.00002 -0.00005 -0.00026 -0.00016 0.00042 -0.00024 0.00024 0.00000 -0.00013 0.00009 0.00004 0.00004 -0.00010 0.00007 -0.00004 0.00008 -0.00003 -0.00002 0.00013 -0.00011 -0.00002 0.00012 -0.00010 -0.00008 0.00041 -0.00034 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00013 0.00005 -0.00013 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 2.67403 1.86509 2.38477 2.68209 2.62015 1.93834 2.69229 2.67721 2.65745 2.67173 2.06295 2.67464 2.07407 2.66910 2.06898 2.06882 2.10578 1.94669 2.23797 1.99454 2.05067 2.02843 2.17711 2.07765 2.00504 2.16187 2.11627 2.08839 2.07310 2.12170 2.08278 2.09826 2.10214 2.10902 2.08031 2.09386 2.09226 2.08814 2.10279 2.20414 2.13951 1.93954 3.14154 -0.00006 3.14159 0.00000 -0.00001 3.14159 0.00002 3.14157 -3.14158 -0.00002 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000033 0.001026 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351085e-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 4 4 5 6 6 7 7 8 8 9 10 5 16 10 4 10 15 5 6 7 8 11 9 12 9 13 14 17 1.4151 0.987 1.262 1.4192 1.3865 1.0257 1.4248 1.4167 1.4061 1.4138 1.0917 1.4153 1.0976 1.4124 1.0948 1.0947 1.1143 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 4 4 10 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 10 15 15 5 6 6 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 17 17 111.5397 128.2415 114.288 117.4705 116.2342 124.7253 119.0405 114.8879 123.8611 121.251 119.6538 118.7858 121.5605 119.3372 120.2172 120.4456 120.8389 119.1851 119.976 119.8786 119.6347 120.4868 126.2921 122.5612 111.1467 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 16 16 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 5 6 5 6 2 17 2 17 1 7 1 7 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 179.9963 -0.0041 180.0006 0.0005 0.0006 180.0005 0.0084 179.9961 -179.9915 -0.0038 -0.0006 -180.0003 179.9995 -0.0001 180.0005 0.0012 0.0003 180.001 -179.9997 0.0001 -0.0001 179.9997 -0.0003 180.0 -180.001 -0.0006 0.0001 -180.0001 -179.9997 0.0001 0.0 180.0003 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.926577 0.000000 2.683241 2.308288 0.000000 2.369496 2.910582 1.427245 0.000000 1.382982 4.318953 2.445258 1.424426 0.000000 3.648919 2.825282 2.495670 1.400079 2.421027 0.000000 2.437894 5.308263 3.740341 2.464374 1.392945 2.820623 0.000000 4.153342 4.172692 3.761807 2.427471 2.772411 1.401030 2.424397 0.000000 3.694324 5.237469 4.246236 2.820760 2.403848 2.432226 1.401624 1.394378 0.000000 4.079813 1.215709 1.404554 2.520537 3.776333 3.029861 4.977113 4.428298 5.230846 0.000000 4.533162 2.114430 2.752181 2.166444 3.423602 1.097973 3.918540 2.170255 3.424102 2.735715 0.000000 2.710569 6.339739 4.606401 3.449256 2.161512 3.906317 1.085694 3.409630 2.164419 5.917282 5.004230 0.000000 5.242827 4.594605 4.643160 3.407837 3.862157 2.152374 3.411845 1.089748 2.156957 5.089302 2.480185 4.310351 0.000000 4.586930 6.243185 5.335099 3.909692 3.391220 3.418068 2.157093 2.158857 1.088949 6.302008 4.320398 2.487577 2.488482 0.000000 2.222991 3.206982 1.025857 2.078018 2.548867 3.368338 3.940231 4.505446 4.734431 2.107340 3.755942 4.623359 5.469982 5.802837 0.000000 0.987161 5.895710 3.669106 3.224611 1.972177 4.386384 2.513776 4.644491 3.901885 5.066888 5.351027 2.363610 5.721409 4.624924 3.175757 0.000000 4.542643 2.046071 2.096669 3.441934 4.536345 4.114199 5.833687 5.506200 6.231218 1.103435 3.830068 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0.00374 0.01506 -0.00914 -0.02193 0.01315 0.03623 0.09029 -0.04481 0.05795 -0.00002 -0.05475 0.00286 -0.11097 -0.01695 0.01853 0.00895 -0.00003 0.00008 -0.00016 -0.26710 -0.00005 0.00039 0.00020 0.00060 -0.03319 -0.03162 0.59331 -0.00050 -0.84970 -0.34676 -0.29172 0.19935 0.26168 -0.26361 -0.11741 -0.36275 -0.01511 -0.51579 -0.13129 0.00222 -0.38818 -0.96858 -1.48195 0.00117 -1.55853 0.01149 -1.30745 -0.22156 0.40988 0.00277 0.60671 -0.00117 0.58768 -0.52814 -0.56261 0.23661 0.00013 -0.03405 -0.15675 -0.00200 1.71801 0.13598 0.34671 -0.56553 -0.30641 0.00119 -0.08160 0.51724 -0.00227 -0.71311 1.31461 0.94643 -0.28191 -0.06367 -1.01785 -1.32333 -0.66124 -0.30438 -1.93645 -1.70119 -1.19051 -0.11587 -1.33540 0.60596 -0.18829 0.21847 0.29731 -1.49513 0.08845 -0.10438 -0.09521 -0.02106 -0.02756 0.01886 0.03597 -0.02571 -0.03617 0.05568 -0.08237 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13222 0.85955 0.93969 0.89351 1.13547 1.02252 1.32358 0.36379 0.26546 0.53493 1.13245 0.85928 0.97188 0.84168 1.31678 1.08492 1.00868 0.43327 0.20238 0.37396 1.15916 0.83113 0.82594 0.73584 0.96433 0.99739 1.15184 0.08265 0.18386 0.48121 1.17431 0.81408 0.76144 0.30799 0.82726 0.92889 0.84298 -0.06302 -0.08957 0.21408 1.17437 0.81396 0.77269 0.29265 0.96728 0.75076 0.84371 0.00370 0.00239 0.20628 1.17434 0.81407 0.75287 0.53664 0.96844 0.90666 0.75815 0.09917 0.05898 0.23302 1.17428 0.81416 0.74572 0.51293 0.91131 0.92998 0.81737 0.08528 0.11120 0.27736 1.17436 0.81413 0.75168 0.52755 0.91310 0.94413 0.77266 -0.04348 0.14807 0.24876 1.17438 0.81416 0.75544 0.50476 0.94369 0.91229 0.76691 0.10721 -0.00554 0.24191 1.17451 0.81426 0.79810 0.36715 0.88803 0.90359 0.73926 0.13466 0.09544 0.16334 0.50239 0.18754 0.51779 0.25627 0.51787 0.25040 0.51869 0.25146 0.48612 0.17951 0.47991 0.15063 0.51555 0.30385 -3.0808 3.4551 -0.0017 4.6291 -53.8247 -49.6162 -61.7696 3.7465 -0.0054 -0.0001 1.2455 5.4540 -6.6994 3.7465 -0.0054 -0.0001 -35.9284 9.0467 0.0176 -15.5622 39.0911 -0.0047 6.6139 2.0827 -0.0008 0.0058 -1188.1151 -519.5919 -63.3251 39.4726 -0.0504 -46.4343 0.0143 0.0028 0.0258 -249.5910 -225.5433 -120.9287 0.0163 -0.0069 -12.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.977905 0.000000 2.647680 2.363595 0.000000 2.393633 3.013554 1.419225 0.000000 1.415106 4.410059 2.414916 1.424764 0.000000 3.700660 2.975341 2.512312 1.416657 2.448764 0.000000 2.489398 5.432202 3.723390 2.466948 1.406128 2.842166 0.000000 4.220007 4.344643 3.780145 2.446936 2.807802 1.413770 2.447311 0.000000 3.760759 5.403196 4.254785 2.838742 2.435223 2.457774 1.415290 1.412353 0.000000 4.013459 1.262032 1.386510 2.524405 3.748960 3.085351 4.975802 4.492941 5.274870 0.000000 4.557907 2.266904 2.758765 2.165192 3.433408 1.091666 3.933714 2.192275 3.454181 2.802626 0.000000 2.756312 6.464263 4.590769 3.459897 2.176062 3.939709 1.097554 3.445041 2.186757 5.910599 5.031226 0.000000 5.314499 4.786041 4.674290 3.434775 3.902644 2.169562 3.439801 1.094844 2.176833 5.180054 2.519158 4.351153 0.000000 4.657495 6.423292 5.349184 3.933475 3.426310 3.450113 2.175708 2.182206 1.094733 6.356387 4.362620 2.512759 2.514782 0.000000 2.142949 3.241759 1.025701 2.064895 2.494631 3.379253 3.899617 4.511286 4.722839 2.070392 3.759590 4.577766 5.488465 5.793787 0.000000 0.987017 5.952822 3.633294 3.246078 2.000584 4.440139 2.573083 4.716088 3.974228 5.000429 5.380177 2.420875 5.799122 4.703784 3.096614 0.000000 4.402061 2.085233 2.068547 3.428164 4.465282 4.169040 5.791886 5.564706 6.251265 1.114325 3.913962 6.638328 6.286337 7.343214 2.265347 5.361923 0.000000 2.2327790 1.0708821 0.7237556 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2662 LenP2D= 9793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.56D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.340530481992 -475.254799046574 0.085731435418 -475.485021353022 -0.230222306448 -475.522350269198 -0.037328916176 -475.546491421160 -0.024141151962 -475.548340729560 -0.001849308400 -475.548492374117 -0.000151644556 -475.548511749705 -0.000019375588 -475.548514340118 -0.000002590413 -475.548482532774 0.000031807344 -475.548482576811 -0.000000044037 -475.548482668618 -0.000000091807 -475.548482699363 -0.000000030745 -475.548482708496 -0.000000009133 -475.548482708955 -0.000000000460 -475.548482708987 -0.000000000032 -475.548482708991 -0.000000000004 -475.548482709 17 4.736973186771e+02 -2.097883311322e+03 6.553861818600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506921. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21207119e+00 1.35933897e+00 -6.64920404e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002063384 0.023093413 -0.000004356 0.022534638 -0.063269145 0.000006452 -0.000258437 0.002264644 -0.000017798 0.004932126 0.008726017 -0.000015336 0.008746022 -0.005769156 0.000008297 0.012400351 -0.015045579 0.000001078 -0.000228324 -0.002517856 -0.000002001 0.001004164 -0.009434954 -0.000005043 -0.012563422 -0.004550658 0.000006612 -0.029256974 0.054963492 0.000053080 -0.004410764 0.004226773 0.000003046 -0.006169540 0.005014227 -0.000000673 -0.000179673 -0.003443673 0.000000896 -0.003798741 -0.002070551 -0.000000069 0.001448772 -0.000779045 -0.000002197 0.001078185 0.001192551 0.000000717 0.002658232 0.007399499 -0.000032705 0.063269145 0.013998675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.554843842294 -475.555001310782 -0.000157468488 -475.554964272654 0.000037038128 -475.555007594272 -0.000043321618 -475.555008899110 -0.000001304839 -475.554987665080 0.000021234031 -475.554987750334 -0.000000085255 -475.554987749408 0.000000000926 -475.554987794858 -0.000000045450 -475.554987797155 -0.000000002297 -475.554987797332 -0.000000000176 -475.554987797374 -0.000000000043 -475.554987797379 -0.000000000005 -475.554987797 13 4.733060327989e+02 -2.087540413927e+03 6.503990005166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506367. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814099 -18.744138 -14.046498 -10.002084 -9.979952 -9.959682 -9.919995 -9.913459 -9.907344 -9.906900 -0.989800 -0.951913 -0.867339 -0.778372 -0.690929 -0.682517 -0.600887 -0.580957 -0.529393 -0.511388 -0.492527 -0.453155 -0.419578 -0.409463 -0.391807 -0.391564 -0.359475 -0.355124 -0.354588 -0.322448 -0.316416 -0.302320 -0.274693 -0.220827 -0.208215 -0.194605 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1.827943 1.559533 1.600027 1.412408 2.315488 1.711177 1.752730 1.583220 1.899372 1.528320 1.536072 1.457268 1.908035 1.711615 1.222006 1.303900 1.918820 1.780095 1.604355 1.190812 1.106585 1.333581 1.230184 1.670290 1.526478 1.266874 2.323229 1.173266 1.371993 2.048273 1.372483 1.741831 1.721529 2.088158 1.516828 1.899490 1.522505 2.074319 2.285416 2.118144 1.917117 1.535706 3.184121 2.407241 2.040624 2.133150 3.087264 2.075904 1.905259 2.469683 3.020880 2.614820 2.659648 2.644821 2.763006 2.502372 3.041820 2.869877 2.911031 3.074001 2.789445 2.832730 2.937944 2.792887 2.794964 2.620762 2.897471 2.868243 2.665673 2.809397 3.312092 3.403349 4.868982 5.070919 57.410216 57.395711 57.408115 57.406346 57.394503 57.396363 57.381692 80.073144 105.845544 105.849268 4.733060327989D+02 PT395.100S Thu Mar 8 14:12:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.470722 -0.225278 -0.413356 0.281557 0.172206 -0.302350 -0.379597 -0.250954 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41.51028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81410 -18.74414 -14.04650 -10.00208 -9.97995 -9.95968 -9.92000 -9.91346 -9.90734 -9.90690 -0.98980 -0.95191 -0.86734 -0.77837 -0.69093 -0.68252 -0.60089 -0.58096 -0.52939 -0.51139 -0.49253 -0.45315 -0.41958 -0.40946 -0.39181 -0.39156 -0.35948 -0.35512 -0.35459 -0.32245 -0.31642 -0.30232 -0.27469 -0.22083 -0.20822 -0.19460 -0.05828 -0.03583 -0.00632 0.01137 0.07090 0.08465 0.10568 0.12835 0.13355 0.14065 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13226 0.85953 0.94059 0.90197 1.13464 1.00524 1.32600 0.37128 0.27267 0.54144 1.13254 0.85921 0.97500 0.86366 1.29476 1.06701 1.00925 0.43544 0.23411 0.38603 1.15915 0.83112 0.82784 0.72424 0.97250 1.00380 1.14681 0.06906 0.18814 0.47219 1.17433 0.81409 0.76231 0.31586 0.82697 0.92610 0.83918 -0.07612 -0.10159 0.21380 1.17441 0.81398 0.76977 0.32615 0.96159 0.73791 0.84241 0.01107 0.00018 0.21203 1.17437 0.81409 0.75361 0.54192 0.96297 0.89783 0.75883 0.10667 0.06954 0.23409 1.17432 0.81418 0.74576 0.52522 0.90569 0.92237 0.80859 0.07984 0.09441 0.27663 1.17439 0.81416 0.75254 0.53638 0.90463 0.94031 0.76569 -0.04652 0.14161 0.25067 1.17441 0.81419 0.75518 0.51916 0.93767 0.90316 0.76427 0.10554 0.00098 0.24552 1.17454 0.81431 0.79539 0.37229 0.87393 0.90269 0.73150 0.14197 0.09462 0.17508 0.50551 0.18701 0.51288 0.26682 0.51507 0.25470 0.51537 0.25549 0.48502 0.17063 0.47950 0.14916 0.51172 0.31799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.485621 -0.257013 -0.394846 0.305058 0.150503 -0.313923 -0.347016 -0.233867 -0.220099 -0.076306 0.307486 0.220300 0.230236 0.229144 0.344342 0.371334 0.170290 0.00000 -1.48241284e+00 1.37262756e+00 3.30870994e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7679 3.4889 0.0000 5.1351 -56.8492 -48.7935 -62.0597 4.2659 0.0010 -0.0021 -0.9484 7.1073 -6.1589 4.2659 0.0010 -0.0021 -51.4533 10.5143 0.0194 -16.5742 39.8684 0.0074 5.8582 2.6094 0.0047 -0.0006 -1269.9830 -523.9385 -63.9131 43.1788 0.0325 -53.2584 0.0046 0.0241 0.0181 -254.2742 -231.8653 -123.7504 -0.0099 0.0112 -14.6623 0 -475.5549878 7.443E-9 4.971E-5 -0.7051228,5.2841304,-4.5790076,3.1715556,0.0007555,-0.0015714 C01 [X(C7H7N1O2)] -1.4824128 1.3726276 0.0000033 @ -0.000013243 -0.000024402 -0.000000615 -0.000057199 0.000053970 0.000009726 0.000108351 0.000122393 0.000005943 -0.000047432 0.000001435 -0.000000476 0.000152056 0.000081615 -0.000000140 -0.000015820 -0.000050934 0.000000876 -0.000100671 0.000018911 0.000000042 0.000044457 -0.000048390 0.000000608 -0.000054509 0.000010220 -0.000000219 0.000063279 -0.000157927 -0.000023551 0.000006687 0.000013763 -0.000001222 -0.000002219 -0.000002173 -0.000000026 -0.000028270 -0.000007824 -0.000000025 -0.000019119 -0.000022822 -0.000000128 -0.000049136 0.000012512 0.000001669 0.000048224 -0.000029663 0.000000393 -0.000035435 0.000029317 0.000007145 130.0804 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000261527 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31547.inp" -scrdir="/scratch/" chk=000261527-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 000261527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 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| 0.000192 0.000061 0.002377 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.462927e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.2803968296 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.977906 0.000000 2.647680 2.363596 0.000000 2.393634 3.013554 1.419224 0.000000 1.415106 4.410059 2.414916 1.424765 0.000000 3.700660 2.975342 2.512312 1.416657 2.448764 0.000000 2.489398 5.432202 3.723391 2.466949 1.406128 2.842166 0.000000 4.220006 4.344643 3.780144 2.446935 2.807802 1.413770 2.447311 0.000000 3.760759 5.403196 4.254785 2.838743 2.435223 2.457774 1.415289 1.412353 0.000000 4.013459 1.262031 1.386511 2.524404 3.748960 3.085351 4.975802 4.492940 5.274869 0.000000 4.557907 2.266903 2.758765 2.165192 3.433408 1.091667 3.933715 2.192275 3.454182 2.802625 0.000000 2.756311 6.464263 4.590769 3.459897 2.176062 3.939709 1.097554 3.445041 2.186757 5.910598 5.031226 0.000000 5.314499 4.786041 4.674289 3.434775 3.902644 2.169562 3.439801 1.094844 2.176834 5.180053 2.519158 4.351153 0.000000 4.657495 6.423292 5.349184 3.933475 3.426309 3.450113 2.175708 2.182206 1.094732 6.356387 4.362621 2.512759 2.514783 0.000000 2.142949 3.241759 1.025701 2.064895 2.494631 3.379253 3.899617 4.511287 4.722840 2.070392 3.759590 4.577766 5.488466 5.793787 0.000000 0.987016 5.952822 3.633294 3.246078 2.000584 4.440138 2.573084 4.716088 3.974228 5.000429 5.380177 2.420874 5.799122 4.703784 3.096614 0.000000 4.402061 2.085233 2.068547 3.428163 4.465282 4.169040 5.791886 5.564705 6.251265 1.114325 3.913962 6.638327 6.286336 7.343214 2.265347 5.361923 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s6;s7;s8;s9;s3;s1;s10;/rC:;;;;;;;;;;;;;;;;; 2.2327793 1.0708821 0.7237556 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= 2775 NPrTT= 14427 LenC2= 2662 LenP2D= 9793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.56D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.352721727061 -475.217804729461 0.134916997600 -475.489000119913 -0.271195390452 -475.530785775306 -0.041785655393 -475.552290424427 -0.021504649122 -475.554688259051 -0.002397834624 -475.554918796220 -0.000230537169 -475.554935990514 -0.000017194294 -475.554938892113 -0.000002901599 -475.554996173081 -0.000057280968 -475.554996107294 0.000000065787 -475.554996312400 -0.000000205107 -475.554996332655 -0.000000020255 -475.554996355497 -0.000000022842 -475.554996356302 -0.000000000805 -475.554996356321 -0.000000000019 -475.554996356334 -0.000000000012 -475.554996356 17 4.733060237832e+02 -2.087540422017e+03 6.503990050476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22506555. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22499791. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 3.18D+02 1.43D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 6.94D+01 2.37D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 4.08D-01 8.57D-02. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 2.24D-04 1.96D-03. 40 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 4.05D-08 2.80D-05. 9 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 5.18D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 5.70D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.200 1.978 102.079 -0.003 -0.004 35.958 250.994 -7.894 222.649 -0.007 -0.007 50.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.500S Thu Mar 8 14:14:07 2018 -18.81410 -18.74413 -14.04650 -10.00208 -9.97995 -9.95968 -9.91999 -9.91346 -9.90734 -9.90690 -0.98980 -0.95191 -0.86734 -0.77837 -0.69093 -0.68252 -0.60089 -0.58096 -0.52939 -0.51139 -0.49253 -0.45316 -0.41958 -0.40946 -0.39181 -0.39156 -0.35947 -0.35512 -0.35459 -0.32245 -0.31642 -0.30232 -0.27469 -0.22083 -0.20821 -0.19461 -0.05828 -0.03583 -0.00632 0.01137 0.07090 0.08465 0.10568 0.12835 0.13355 0.14065 0.15541 0.15840 0.18270 0.20519 0.22100 0.24865 0.25411 0.26035 0.27857 0.28061 0.28152 0.32377 0.32828 0.34133 0.34627 0.34981 0.36692 0.37835 0.38965 0.39347 0.40955 0.41421 0.42265 0.45991 0.46700 0.48470 0.50209 0.53308 0.55431 0.55573 0.60759 0.60840 0.63958 0.65920 0.68784 0.69743 0.70460 0.74215 0.74594 0.79596 0.84125 0.87283 0.89478 0.92667 0.94921 0.97079 1.00895 1.03846 1.09354 1.13370 1.13997 1.17999 1.22272 1.30775 1.41700 1.45825 1.63199 1.71388 22.25093 22.40958 22.53530 22.57464 22.64521 22.65630 22.76329 31.47960 41.49863 41.51029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.485614 -0.257034 -0.394862 0.305122 0.150501 -0.313935 -0.347029 -0.233902 -0.220093 -0.076271 0.307460 0.220295 0.230244 0.229142 0.344348 0.371336 0.170293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.114278 -0.257034 -0.050514 0.305122 0.150501 -0.006475 -0.126734 -0.003658 0.009049 0.094022 0.00000 -1.40732714e+00 1.44947405e+00 2.74420492e-06 1.29199863e+02 1.97780330e+00 1.02078619e+02 -3.24937006e-03 -3.55516017e-03 3.59583212e+01 -10.4772 -0.0004 -0.0002 0.0008 2.6931 12.4118 81.0208 160.2823 178.3098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.0099 160.2817 178.3049 238.3013 269.8147 308.9134 364.7966 420.4332 456.1650 506.1028 555.3360 564.1760 715.1018 721.4429 740.7872 751.3122 816.4965 839.4421 848.8898 933.7809 950.6788 986.4950 1032.8915 1063.3636 1123.6171 1143.7003 1170.8801 1210.2563 1267.5962 1308.7108 1375.9593 1405.3728 1440.8992 1488.2395 1518.0801 1605.0778 1622.7247 1635.7029 2933.5791 3119.7050 3144.2645 3166.3731 3193.4861 3498.2175 3615.9617 6.0049 3.7290 6.7223 3.3930 8.2551 1.1410 3.2322 4.6891 3.2383 6.6051 6.9314 3.7354 5.5816 1.8654 1.7535 1.2522 6.2123 6.5886 1.3819 1.3648 1.5703 1.3028 2.1452 2.6972 2.4906 1.2434 1.0734 1.9334 1.8639 1.7879 1.3737 4.1496 2.5595 2.1381 2.5977 5.7102 6.7597 5.0854 1.0862 1.0889 1.0891 1.0976 1.0959 1.0770 1.0665 0.0232 0.0564 0.1259 0.1135 0.3541 0.0642 0.2534 0.4884 0.3970 0.9968 1.2595 0.7005 1.6817 0.5720 0.5669 0.4165 2.4401 2.7354 0.5867 0.7012 0.8362 0.7470 1.3485 1.7969 1.8526 0.9583 0.8671 1.6685 1.7645 1.8042 1.5323 4.8288 3.1309 2.7901 3.5272 8.6675 10.4874 8.0164 5.5077 6.2439 6.3438 6.4837 6.5852 7.7653 8.2161 2.7881 17.1310 10.0754 26.8190 4.2078 139.8238 10.8861 8.2593 8.5620 12.5287 2.0196 0.0306 4.5570 12.1477 23.0555 175.1393 25.1815 8.6628 2.2013 6.6061 1.3118 3.6480 7.4910 108.2338 53.7940 68.3576 0.2656 8.3274 63.4966 22.9116 8.3427 19.8343 130.9056 34.8445 293.1406 34.7368 109.1933 149.9211 123.0682 12.6091 10.7379 17.6744 5.0778 50.6478 46.4012 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.36 0.00 0.00 -0.29 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 0.37 0.00 0.00 -0.16 0.00 0.00 0.26 0.00 0.00 -0.42 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 0.29 0.00 0.00 -0.25 0.00 0.00 0.12 0.00 0.00 -0.34 0.00 0.00 -0.33 0.00 0.00 0.13 0.00 0.00 -0.61 0.18 -0.10 0.00 0.35 0.24 0.00 -0.07 -0.11 0.00 -0.04 -0.16 0.00 0.02 -0.07 0.00 -0.15 -0.14 0.00 -0.04 0.07 0.00 -0.23 -0.02 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