Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 23-Feb-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 112.04039999999999 0 1 AuxInfo=1/0/N:20,1,14,5,19,7,13,4,18,3,12/CRV:5.3,7.3,8.3,9.2,10.2,11.2/rA:24nCHH2O3CHOHHHHH2O3CHHHH2O3CHHHH/rB:s1;;s3;s4;s5;s1s3;s5;s5;s1;s1;s4;s12;s13;s14;s14;s14;s13;s18;s19;s19;s20;s20;s20;/rC:1.2849,-3.2284,-.8611;2.0237,-2.4205,-.8729;-.2798,-1.8691,.0558;-.9286,-.8824,-.2096;-2.3735,-.9829,.1579;-2.4118,-1.091,1.2467;.315,-2.9022,.2293;-2.7388,-1.8648,-.3255;-2.8524,-.0792,-.1565;.7147,-3.2378,-1.7665;1.7422,-4.1652,-.6201;-.5347,-.0993,.1816;-.0332,.8916,.6486;1.2291,.6274,1.4054;1.94,.2049,.6879;.9744,-.0893,2.1579;1.5796,1.5625,1.7899;.1126,1.5536,-.0312;.3216,2.3805,-.8819;.0441,3.7818,-.4398;1.2318,2.3027,-1.226;.7246,3.9863,.3931;-.9743,3.7886,-.1114;.243,4.4296,-1.2679; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18163.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosym 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=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 1 1 16 12 1 16 1 1 1 1 1 16 12 1 1 1 1 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 3 4 4 5 5 5 12 13 13 14 14 14 18 19 19 20 20 20 2 7 10 11 4 7 5 12 6 8 9 13 14 18 15 16 17 19 20 21 22 23 24 1.0948 1.4953 1.07 1.07 1.2104 1.2047 1.4943 0.96 1.0948 1.07 1.07 1.2047 1.4953 0.96 1.0948 1.07 1.07 1.2047 1.4953 0.9762 1.0948 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 7 7 10 3 3 5 4 4 4 6 6 8 1 12 12 14 13 13 13 15 15 16 18 18 20 19 19 19 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 13 13 13 14 14 14 14 14 14 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 12 12 6 8 9 8 9 9 3 14 18 18 15 16 17 16 17 17 20 21 21 22 23 24 23 24 24 106.534 110.9112 111.1069 105.8618 107.6961 114.2448 114.1762 110.8319 110.5768 106.5605 105.9262 107.6752 110.857 111.0988 114.2444 113.7204 113.7204 110.8487 110.6083 106.534 105.8618 107.6961 110.9112 111.1069 114.2448 113.7204 110.8487 110.6083 106.534 105.8618 107.6961 110.9112 111.1069 114.2448 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 A35 A36 A37 A38 A39 A40 4 4 13 4 4 13 3 12 18 3 12 18 7 13 19 7 13 19 14 2 10 14 2 10 -1 -1 -1 -2 -2 -2 185.1269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6552 179.7024 182.1482 178.7143 181.3182 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 2 10 11 5 12 3 3 3 12 12 12 3 3 5 5 12 12 12 18 18 18 12 12 14 14 18 18 18 21 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 3 3 3 1 1 6 8 9 6 8 9 14 18 14 18 15 16 17 15 16 17 20 21 20 21 22 23 24 22 23 24 61.7304 -56.3949 -178.9937 138.9747 -93.807 63.0311 -55.0761 -177.6991 -62.7657 179.127 56.504 0.674 125.7437 128.8025 -106.1278 61.7304 -56.3949 -178.9937 -63.7588 178.1159 55.5171 140.9353 -93.9949 -92.2952 32.7746 61.7304 -56.3949 -178.9937 -63.7588 178.1159 55.5171 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-06 104 144 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. NBasis= 144 RedAO= T EigKep= 6.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Berny optimization. local minimum Step number 33 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00181 0.00245 0.00312 0.00415 0.00460 0.00670 0.00980 0.01228 0.01414 0.01945 0.02072 0.02390 0.02610 0.02872 0.03220 0.04239 0.06920 0.06970 0.06998 0.07419 0.07593 0.07758 0.08274 0.08811 0.09562 0.10012 0.10916 0.11542 0.13260 0.13747 0.14967 0.15979 0.16005 0.16017 0.16051 0.16061 0.16093 0.16136 0.16244 0.16473 0.17133 0.17592 0.17960 0.18357 0.29952 0.31077 0.33516 0.33986 0.34204 0.34261 0.34336 0.34353 0.36738 0.37100 0.37222 0.37226 0.37236 0.37297 0.37412 0.37902 0.38323 0.49186 0.52230 0.56253 0.61773 -2.70604369e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.08339 2.67769 2.08229 2.07024 3.34713 1.86463 2.69392 1.87504 2.07786 2.06728 2.07737 3.23211 2.70136 1.86324 2.07762 2.06512 2.07667 3.32660 2.71119 1.83447 2.07374 2.06364 2.07217 1.96465 1.88325 1.88145 1.96393 1.88357 1.88377 1.90032 1.70555 1.86486 1.95697 1.88033 1.94642 1.89303 1.89295 1.89247 1.86051 1.89503 2.04385 1.87500 1.95013 1.87514 1.94179 1.89191 1.89438 1.90961 1.90068 1.91971 1.89176 1.95247 1.85865 1.94028 1.89997 1.90844 1.90254 3.02663 3.08424 3.10796 3.18511 3.35492 3.38629 1.10335 -1.02925 -3.10577 2.80584 -1.55248 0.82885 -1.25283 2.95558 -0.99661 -3.07829 1.13012 0.31567 2.46381 2.23453 -1.90052 1.41312 -0.65988 -2.74965 -0.81286 -2.88586 1.30756 3.11634 -1.13410 -1.07374 0.95901 1.04411 -1.02974 -3.09995 -1.04411 -3.11797 1.09501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00015 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00009 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00015 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00010 -0.00027 -0.00004 0.00009 -0.00008 0.00008 0.00017 0.00017 0.00017 -0.00024 -0.00012 0.00014 0.00014 0.00014 0.00000 0.00000 0.00000 0.00019 0.00021 0.00028 0.00030 0.00011 0.00008 0.00012 0.00006 0.00003 0.00007 -0.00014 -0.00023 -0.00006 -0.00015 -0.00070 -0.00072 -0.00072 -0.00061 -0.00063 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00010 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00009 -0.00003 -0.00003 0.00003 0.00020 0.00019 0.00018 0.00017 0.00016 0.00016 0.00012 0.00003 0.00019 0.00010 -0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00024 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00013 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00011 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00025 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00009 -0.00024 -0.00002 0.00004 -0.00005 0.00006 0.00010 0.00011 0.00010 -0.00030 -0.00018 0.00004 0.00004 0.00005 -0.00011 -0.00011 -0.00010 0.00010 0.00018 0.00025 0.00033 0.00031 0.00027 0.00031 0.00023 0.00019 0.00023 -0.00002 -0.00021 0.00013 -0.00006 -0.00081 -0.00082 -0.00082 -0.00061 -0.00062 -0.00062 2.08340 2.67769 2.08229 2.07024 3.34700 1.86462 2.69393 1.87507 2.07786 2.06728 2.07737 3.23206 2.70135 1.86327 2.07761 2.06512 2.07668 3.32685 2.71120 1.83447 2.07375 2.06364 2.07217 1.96465 1.88324 1.88144 1.96394 1.88359 1.88376 1.90045 1.70563 1.86489 1.95697 1.88032 1.94641 1.89303 1.89296 1.89246 1.86048 1.89514 2.04384 1.87504 1.95013 1.87515 1.94180 1.89193 1.89437 1.90957 1.90043 1.91968 1.89173 1.95247 1.85866 1.94029 1.89998 1.90843 1.90253 3.02672 3.08400 3.10793 3.18515 3.35488 3.38635 1.10345 -1.02915 -3.10566 2.80554 -1.55266 0.82890 -1.25279 2.95563 -0.99672 -3.07840 1.13002 0.31577 2.46399 2.23479 -1.90018 1.41343 -0.65961 -2.74934 -0.81263 -2.88567 1.30778 3.11632 -1.13430 -1.07361 0.95896 1.04331 -1.03056 -3.10077 -1.04473 -3.11859 1.09439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001353 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.962683e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 3 4 4 5 5 5 12 13 13 14 14 14 18 19 19 20 20 20 2 7 10 11 4 7 5 12 6 8 9 13 14 18 15 16 17 19 20 21 22 23 24 1.1025 1.417 1.1019 1.0955 1.7712 0.9867 1.4256 0.9922 1.0996 1.094 1.0993 1.7104 1.4295 0.986 1.0994 1.0928 1.0989 1.7604 1.4347 0.9708 1.0974 1.092 1.0965 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 7 7 10 3 3 5 4 4 4 6 6 8 1 12 12 14 13 13 13 15 15 16 18 18 20 19 19 19 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 13 13 13 14 14 14 14 14 14 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 12 12 6 8 9 8 9 9 3 14 18 18 15 16 17 16 17 17 20 21 21 22 23 24 23 24 24 112.5662 107.9021 107.7992 112.525 107.9206 107.9323 108.8801 97.7207 106.8487 112.1262 107.7347 111.5214 108.4626 108.4582 108.4304 106.5993 108.5775 117.1042 107.4296 111.7342 107.4374 111.2562 108.3984 108.5401 109.4125 108.9012 109.9916 108.3897 111.8685 106.4929 111.1701 108.8603 109.3455 109.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 4 4 13 4 4 3 12 18 3 12 7 13 19 7 13 14 2 10 14 2 -1 -1 -1 -2 -2 173.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7137 178.0729 182.4934 192.2229 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 2 10 11 5 12 3 3 3 12 12 12 3 3 5 5 12 12 12 18 18 18 12 12 14 14 18 18 18 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 3 3 3 1 1 6 8 9 6 8 9 14 18 14 18 15 16 17 15 16 17 20 21 20 21 22 23 24 22 23 63.2173 -58.9719 -177.9473 160.7626 -88.9503 47.4897 -71.7818 169.3421 -57.1016 -176.373 64.7509 18.0865 141.1657 128.0293 -108.8915 80.9659 -37.8081 -157.5433 -46.5733 -165.3473 74.9175 178.553 -64.9789 -61.5206 54.9474 59.8233 -58.9998 -177.6143 -59.8232 -178.6463 -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 (5D, 7F) 1 5 14 20 2 3 6 8 9 10 11 12 15 16 17 18 21 22 23 24 4 7 13 19 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0159639485 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:20,1,14,5,19,7,13,4,18,3,12/CRV:5.3,7.3,8.3,9.2,10.2,11.2/rA:24nCHH2O3CHOHHHHH2O3CHHHH2O3CHHHH/rB:s1;;s3;s4;s5;s1s3;s5;s5;s1;s1;s4;s12;s13;s14;s14;s14;s13;s18;s19;s19;s20;s20;s20;/rC:1.2849,-3.2284,-.8611;2.0237,-2.4205,-.8729;-.2798,-1.8691,.0558;-.9286,-.8824,-.2096;-2.3735,-.9829,.1579;-2.4118,-1.091,1.2467;.315,-2.9022,.2293;-2.7388,-1.8648,-.3255;-2.8524,-.0792,-.1565;.7147,-3.2377,-1.7665;1.7422,-4.1652,-.6201;-.5347,-.0993,.1816;-.0332,.8916,.6486;1.2291,.6274,1.4054;1.94,.2049,.6879;.9744,-.0893,2.1579;1.5796,1.5625,1.7899;.1126,1.5536,-.0312;.3216,2.3806,-.8819;.0441,3.7818,-.4398;1.2318,2.3027,-1.226;.7246,3.9863,.393;-.9743,3.7886,-.1114;.243,4.4296,-1.2679; 0.000000 1.094821 0.000000 2.266424 2.544126 0.000000 3.290579 3.394397 1.210386 0.000000 4.411888 4.739708 2.275843 1.494307 0.000000 4.762001 5.092495 2.562999 2.089039 1.094783 0.000000 1.495328 2.089602 1.204712 2.412303 3.304133 3.427994 0.000000 4.282092 4.825938 2.488381 2.062845 1.070000 1.782578 3.272592 0.000000 5.247017 5.456292 3.141184 2.085372 1.070000 1.785166 4.260405 1.797237 0.000000 1.070000 1.783190 2.486575 3.266845 4.280791 4.843858 2.062893 3.986014 5.029230 0.000000 1.070000 1.785284 3.133333 4.251962 5.260427 5.494703 2.086529 5.045616 6.166147 1.797241 0.000000 3.766897 3.611822 1.792510 0.960000 2.040324 2.375167 2.929322 2.869272 2.342357 3.899531 4.728551 0.000000 4.581582 4.185175 2.834378 2.164584 3.038392 3.153725 3.832797 3.983361 3.088439 4.841868 5.507582 1.204712 0.000000 4.472988 3.887401 3.214207 3.089331 4.138698 4.029200 3.831130 4.995208 4.426932 5.026461 5.228377 2.266424 1.495328 0.000000 3.823105 3.055467 3.102990 3.196360 4.505356 4.574856 3.536279 5.215534 4.874464 4.401955 4.566003 2.544126 2.089602 1.094821 0.000000 4.366274 3.964956 3.026474 3.139404 4.000922 3.646922 3.473722 4.807063 4.472263 5.037934 4.991985 2.486575 2.062893 1.070000 1.783190 0.000000 5.483332 4.811621 4.270839 4.033181 4.976889 4.823556 4.895733 5.905055 5.111327 6.036387 6.216219 3.133333 2.086529 1.070000 1.785284 1.797241 0.000000 4.993019 4.489315 3.446198 2.655180 3.556765 3.872885 4.468020 4.461256 3.387160 5.131349 5.975567 1.787777 0.960000 2.041604 2.382259 2.869498 2.338455 0.000000 5.691097 5.093849 4.393228 3.558330 4.433715 4.904464 5.398406 5.262961 4.080503 5.701079 6.703293 2.830863 2.164584 3.021431 3.133200 3.970801 3.064408 1.204712 0.000000 7.131619 6.524954 5.681831 4.770090 5.376305 5.711350 6.722923 6.296183 4.834957 7.175239 8.128458 3.972886 3.089331 3.841789 4.202421 4.753906 3.500713 2.266424 1.495328 0.000000 5.543374 4.802123 4.618663 3.980637 5.070440 5.559437 5.481793 5.826256 4.847484 5.590721 6.516284 3.297191 2.665673 3.119459 2.926650 4.152010 3.124865 1.800417 0.976233 2.053452 0.000000 7.344278 6.658613 5.950477 5.176914 5.860620 6.028630 6.902647 6.837194 5.442876 7.539928 8.277051 4.280443 3.196360 3.544196 3.982814 4.448370 2.925260 2.544126 2.089602 1.094821 2.390217 0.000000 7.409719 6.936888 5.702603 4.672230 4.979738 5.265086 6.822440 5.926267 4.299877 7.413609 8.420311 3.923592 3.139404 4.141096 4.687688 4.897520 3.884944 2.486575 2.062893 1.070000 2.883946 1.783190 0.000000 7.739201 7.088737 6.457442 5.541604 6.178521 6.621738 7.483462 7.028413 5.580794 7.697973 8.748595 4.818317 4.033181 4.751348 4.955050 5.717674 4.399660 3.133333 2.086529 1.070000 2.345862 1.785284 1.797241 0.000000 2.1389193 0.6830521 0.6096821 -10.21981 -10.21493 -10.17427 -1.07734 -1.02977 -0.97565 -0.86896 -0.72016 -0.69797 -0.68604 -0.62869 -0.57783 -0.53259 -0.50853 -0.46700 -0.46195 -0.44804 -0.43773 -0.42843 -0.42719 -0.41294 -0.39786 -0.39131 -0.37588 -0.34989 -0.32438 -0.29345 -0.27945 -0.26636 -0.20405 -0.18073 0.04194 0.09643 0.11031 0.11542 0.13598 0.13769 0.14223 0.14517 0.16102 0.16600 0.17270 0.18168 0.18418 0.18754 0.19690 0.20612 0.22228 0.33792 0.36539 0.45156 0.50009 0.50400 0.51821 0.53700 0.54582 0.55304 0.56169 0.56748 0.57753 0.58667 0.59656 0.62677 0.74760 0.78209 0.80001 0.81768 0.83099 0.84492 0.85536 0.87215 0.87946 0.88929 0.90543 0.91386 0.92586 0.92932 0.94425 0.97101 0.97854 0.98379 1.01433 1.02181 1.02957 1.05451 1.08000 1.09868 1.12594 1.15380 1.18983 1.22039 1.22973 1.36918 1.40431 1.45125 1.47667 1.48187 1.50984 1.54963 1.55800 1.59058 1.61087 1.64515 1.65270 1.73761 1.76470 1.79675 1.86788 1.91229 1.94078 1.97662 1.98398 1.99480 2.03765 2.05273 2.06269 2.10333 2.10541 2.13874 2.16531 2.18846 2.19254 2.25476 2.25551 2.27360 2.28948 2.29446 2.30506 2.31536 2.35554 2.35586 2.40677 2.64693 2.72259 2.75160 2.80396 2.95937 3.17183 3.38872 1.2198 11.2421 -1.0456 11.3563 -43.1374 -50.9219 -51.2011 7.3127 -1.9663 -0.2551 5.2827 -2.5018 -2.7810 7.3127 -1.9663 -0.2551 -9.7856 143.8988 1.5261 5.7475 7.4108 -1.5505 5.0118 8.8725 -23.3047 -1.5995 -481.0975 -1650.8630 -242.8729 30.5986 -2.4233 34.8505 -18.6943 -1.2939 -19.7698 -347.2465 -122.1932 -328.2009 -10.1837 -14.6409 19.4377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:1,7;5,4;14,13;20,19/rA:24nCHHOCHOHHHHHOCHHHHOCHHHH/rB:s1;;;s4;s5;s1s3;s5;s5;s1;s1;s4;;s13;s14;s14;s14;s13;;s19;s19;s20;s20;s20;/rC:1.5004,-3.0145,-.2874;1.9029,-2.0639,-.6744;-.2524,-2.3579,.2388;-1.456,-1.3575,-.5906;-2.6981,-1.4614,.1014;-2.5792,-1.3341,1.1871;.493,-2.8207,.6901;-3.1026,-2.46,-.0881;-3.4237,-.7184,-.2588;1.1466,-3.6072,-1.1463;2.3254,-3.5609,.1826;-1.0729,-.4712,-.3623;-.351,.8974,.3665;.968,.5452,.7902;1.6861,.5815,-.0415;.9282,-.4798,1.1671;1.3223,1.2139,1.5871;-.2768,1.7125,-.1834;.1624,3.1816,-1.048;.7302,4.1157,-.1188;.8276,2.9814,-1.7261;1.6269,3.713,.369;-.0324,4.2997,.6409;.9791,5.063,-.6117; 0.000000 1.102484 0.000000 1.944290 2.359161 0.000000 3.402637 3.433423 1.771227 0.000000 4.493325 4.704616 2.608368 1.425561 0.000000 4.651911 4.907779 2.713135 2.102862 1.099557 0.000000 1.416973 2.102918 0.986718 2.753167 3.518118 3.448934 0.000000 4.640494 5.055215 2.870626 2.044273 1.093959 1.779785 3.696483 0.000000 5.433228 5.509642 3.604548 2.095345 1.099298 1.784065 4.545453 1.779214 0.000000 1.101902 1.782277 2.331626 3.484793 4.576315 4.949040 2.101970 4.526744 5.479173 0.000000 1.095521 1.775962 2.845317 4.444365 5.445174 5.479297 2.040411 5.545129 6.428682 1.776993 0.000000 3.618787 3.389576 2.143355 0.992227 1.958749 2.326790 3.013232 2.854858 2.366095 3.921154 4.625122 0.000000 4.377028 3.864296 3.259329 2.687365 3.338130 3.258516 3.826409 4.364661 3.527545 4.982288 5.203269 1.710360 0.000000 3.757161 3.134711 3.197153 3.376868 4.235714 4.033862 3.400714 5.135437 4.688797 4.585270 4.367164 2.554731 1.429497 0.000000 3.609147 2.728618 3.532194 3.732874 4.838879 4.834411 3.678755 5.673122 5.277079 4.365386 4.197409 2.970362 2.101465 1.099428 0.000000 2.977859 2.617319 2.404774 3.089385 3.904967 3.609944 2.428283 4.663006 4.585755 3.896178 3.523482 2.518558 2.043027 1.092815 1.778036 0.000000 4.628650 4.024291 4.129815 4.367352 5.052516 4.676949 4.215404 5.990273 5.446658 5.544823 5.077131 3.518028 2.095265 1.098928 1.784578 1.788906 0.000000 5.051079 4.387808 4.092275 3.313803 4.002151 4.057201 4.680277 5.040220 3.977198 5.590371 5.891868 2.331131 0.985985 1.964686 2.269870 2.842832 2.437333 0.000000 6.384457 5.539383 5.702144 4.840715 5.573252 5.736174 6.257661 6.588597 5.356610 6.860551 7.187182 3.916552 2.735319 3.313457 3.177408 4.347322 3.487377 1.760363 0.000000 7.173644 6.314348 6.557473 5.912529 6.550194 6.508225 6.987368 7.611208 6.375157 7.802072 7.846386 4.934538 3.429490 3.692007 3.662035 4.776060 3.417785 2.606436 1.434700 0.000000 6.202742 5.264767 5.790991 5.032979 5.958921 6.222250 6.294003 6.909311 5.823700 6.621812 6.977761 4.170430 3.179768 3.505233 3.055287 4.512266 3.787678 2.282482 0.970759 1.969645 0.000000 6.760692 5.876896 6.356522 6.011346 6.749231 6.620738 6.639143 7.789981 6.748405 7.490878 7.309807 5.033059 3.440908 3.262917 3.158944 4.324917 2.796867 2.816314 2.106053 1.097377 2.358772 0.000000 7.530506 6.780150 6.673335 5.962139 6.370767 6.206738 7.139870 7.459928 6.123006 8.191657 8.219401 4.984989 3.428121 3.888334 4.152629 4.903345 3.500433 2.726328 2.034818 1.092033 2.842556 1.780884 0.000000 8.100827 7.186803 7.570337 6.866865 7.523186 7.537917 8.005216 8.574990 7.275601 8.688322 8.764461 5.907666 4.480857 4.730317 4.572672 5.821441 4.446190 3.603733 2.096921 1.096548 2.365981 1.789941 1.781843 0.000000 1.9200268 0.5963730 0.4969161 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= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 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. NBasis= 144 RedAO= T EigKep= 1.36D-02 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 4.79911833e-01 4.42298819e+00 -4.11385776e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 1 1 8 6 1 8 1 1 1 1 1 8 6 1 1 1 1 8 6 1 1 1 1 -0.047105472 0.044551859 0.056721783 0.009594087 -0.002433949 -0.009248168 0.027010392 -0.046954043 -0.002243300 -0.089857278 -0.078923175 -0.053334322 0.055685506 -0.001211429 0.009912789 -0.007131385 -0.000151939 0.000271096 0.012112608 0.004506931 -0.014474615 -0.009653621 -0.009311045 -0.006711846 -0.010787881 0.010240998 -0.005785030 0.000980419 -0.006390223 -0.024378613 0.008590203 -0.016142051 -0.001993225 0.017088892 0.036579855 0.021037272 0.032002445 -0.016997431 0.125143803 -0.034800703 0.002095802 -0.044689462 0.005439225 -0.001751288 0.004981446 0.000883212 -0.007600749 0.012489691 0.007457794 0.010766339 0.010582177 0.007092422 0.016064433 -0.012914698 0.008376786 0.074078252 -0.060011390 0.028269543 -0.034158380 0.002649960 -0.003201591 0.005188868 0.000051915 -0.003057660 0.005226093 0.000265753 -0.013002584 0.001044340 0.001293647 -0.001985361 0.011681932 -0.009616662 0.125143803 0.030658209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.919635338658 -462.919635890955 -0.000000552297 -462.919635896056 -0.000000005102 -462.919635897131 -0.000000001075 -462.919635897192 -0.000000000061 -462.919635897200 -0.000000000008 -462.919635897 6 4.600561499793e+02 -1.915441311340e+03 5.777819429816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=61861355. IVT= 91862 IEndB= 91862 NGot= 5502926848 MDV= 5448332967 LenX= 5448332967 LenY= 5448309422 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT5592.500S 2023-02-23T09:46:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H O C H O H H H H H O C H H H H O C H H H H -0.185440 0.100396 0.462714 -0.724824 -0.216916 0.156757 -0.813351 0.174442 0.168080 0.113708 0.124370 0.478336 -0.733529 -0.230159 0.159579 0.183308 0.168812 0.478907 -0.676504 -0.222576 0.452132 0.181766 0.203547 0.196446 0.00000 -10.21308 -10.21283 -10.20551 -1.03858 -1.01579 -1.00165 -0.98622 -0.69475 -0.67622 -0.67266 -0.66239 -0.52674 -0.51396 -0.49457 -0.48876 -0.44811 -0.43832 -0.43641 -0.43071 -0.42606 -0.41697 -0.41286 -0.40595 -0.36364 -0.34721 -0.32917 -0.31497 -0.29221 -0.27314 -0.26549 -0.24961 0.05357 0.09475 0.11192 0.12202 0.14099 0.14604 0.15288 0.16470 0.16853 0.17130 0.17676 0.17745 0.18029 0.18903 0.19578 0.20977 0.21895 0.25638 0.28462 0.29245 0.49837 0.51276 0.52523 0.53500 0.55182 0.55578 0.56178 0.56882 0.58390 0.61344 0.62566 0.67929 0.76242 0.80112 0.80528 0.82761 0.83854 0.84923 0.85291 0.85667 0.86831 0.87786 0.89287 0.90650 0.91515 0.92135 0.94199 0.95106 0.98572 0.99793 1.00761 1.02118 1.03688 1.05394 1.06648 1.07189 1.09643 1.12533 1.13405 1.17160 1.24592 1.31348 1.33635 1.37892 1.48855 1.51104 1.51291 1.51785 1.52143 1.53318 1.53837 1.57372 1.62090 1.66165 1.69687 1.73348 1.75215 1.78533 1.79277 1.83601 2.01285 2.04511 2.05309 2.07041 2.09338 2.10861 2.12112 2.13047 2.14203 2.15272 2.16065 2.18354 2.31675 2.34306 2.35385 2.36881 2.37362 2.37440 2.39205 2.42132 2.42741 2.51929 2.55818 2.60581 2.78032 2.82019 2.84565 2.85504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H O C H O H H H H H O C H H H H O C H H H H -0.201207 0.123463 0.439966 -0.692905 -0.207744 0.142960 -0.691712 0.157045 0.143607 0.129300 0.144329 0.453485 -0.694391 -0.234846 0.139623 0.175659 0.143421 0.454610 -0.647516 -0.214660 0.436711 0.159301 0.177360 0.164140 0.00000 9.43824339e-01 2.32292748e+00 -6.46483854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3990 5.9043 -1.6432 6.5815 -46.0251 -46.9781 -53.0032 7.7707 -4.5370 1.0572 2.6437 1.6907 -4.3344 7.7707 -4.5370 1.0572 -1.4088 76.5143 -6.4007 25.2090 -3.6571 0.3424 8.7662 13.4397 -16.3496 -1.9349 -634.4289 -1879.5154 -169.7642 -66.8570 -13.5881 0.8211 87.4463 -22.6467 37.0000 -409.6844 -142.1284 -369.2951 6.1744 -40.4724 -11.9508 0 -462.9196359 4.255E-9 6.151E-6 1.9655434,1.2569706,-3.222514,5.7773268,-3.3731441,0.7859763 C01[X(C4H16O4)] 0.9438243 2.3229275 -0.6464839 -0.000004439 0.000001018 -0.000000499 0.000001746 0.000002075 -0.000004493 0.000006225 0.000000853 -0.000007065 0.000000276 -0.000023779 0.000002771 -0.000009639 0.000001180 -0.000001182 0.000001017 -0.000002797 -0.000001426 -0.000003463 -0.000000142 -0.000002768 0.000000438 0.000001837 -0.000001834 0.000002909 -0.000002709 0.000001057 0.000001873 0.000001318 -0.000004817 0.000001905 0.000000122 -0.000006561 0.000004221 0.000025148 0.000001163 0.000008637 -0.000017207 0.000012731 -0.000011218 -0.000003591 -0.000006672 0.000000895 0.000002735 0.000000848 0.000004400 0.000000087 0.000001778 0.000002890 -0.000003453 0.000004889 -0.000005540 0.000003697 -0.000002877 0.000000880 0.000006948 -0.000007786 -0.000002646 0.000003308 0.000007741 -0.000001426 0.000004686 0.000000887 -0.000000044 -0.000000645 0.000004700 0.000001310 0.000000957 0.000003026 -0.000001207 -0.000001645 0.000006389 112.04039999999999 AuxInfo=1/0/N:1,7;5,4;14,13;20,19/rA:24nCHHOCHOHHHHHOCHHHHOCHHHH/rB:s1;;;s4;s5;s1s3;s5;s5;s1;s1;s4;;s13;s14;s14;s14;s13;;s19;s19;s20;s20;s20;/rC:1.5004,-3.0145,-.2874;1.9029,-2.0639,-.6744;-.2524,-2.3579,.2388;-1.456,-1.3575,-.5906;-2.6981,-1.4614,.1014;-2.5792,-1.3341,1.1871;.493,-2.8207,.6901;-3.1026,-2.46,-.0881;-3.4237,-.7184,-.2588;1.1466,-3.6072,-1.1463;2.3254,-3.5609,.1826;-1.0729,-.4712,-.3623;-.351,.8974,.3665;.968,.5452,.7902;1.6861,.5815,-.0415;.9282,-.4798,1.1671;1.3223,1.2138,1.5871;-.2768,1.7125,-.1834;.1624,3.1816,-1.048;.7302,4.1157,-.1188;.8276,2.9814,-1.7261;1.6269,3.713,.369;-.0324,4.2997,.6409;.9791,5.063,-.6117; Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:1,7;5,4;14,13;20,19/rA:24nCHHOCHOHHHHHOCHHHHOCHHHH/rB:s1;;;s4;s5;s1s3;s5;s5;s1;s1;s4;;s13;s14;s14;s14;s13;;s19;s19;s20;s20;s20;/rC:1.5004,-3.0145,-.2874;1.9029,-2.0639,-.6744;-.2524,-2.3579,.2388;-1.456,-1.3575,-.5906;-2.6981,-1.4614,.1014;-2.5792,-1.3341,1.1871;.493,-2.8207,.6901;-3.1026,-2.46,-.0881;-3.4237,-.7184,-.2588;1.1466,-3.6072,-1.1463;2.3254,-3.5609,.1826;-1.0729,-.4712,-.3623;-.351,.8974,.3665;.968,.5452,.7902;1.6861,.5815,-.0415;.9282,-.4798,1.1671;1.3223,1.2139,1.5871;-.2768,1.7125,-.1834;.1624,3.1816,-1.048;.7302,4.1157,-.1188;.8276,2.9814,-1.7261;1.6269,3.713,.369;-.0324,4.2997,.6409;.9791,5.063,-.6117; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 1 1 16 12 1 16 1 1 1 1 1 16 12 1 1 1 1 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 0 0 1 1 1 1 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18164.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 3 4 4 5 5 5 12 13 13 14 14 14 18 19 19 20 20 20 2 7 10 11 4 7 5 12 6 8 9 13 14 18 15 16 17 19 20 21 22 23 24 1.1025 1.417 1.1019 1.0955 1.7712 0.9867 1.4256 0.9922 1.0996 1.094 1.0993 1.7104 1.4295 0.986 1.0994 1.0928 1.0989 1.7604 1.4347 0.9708 1.0974 1.092 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 7 7 10 3 3 5 4 4 4 6 6 8 1 12 12 14 13 13 13 15 15 16 18 18 20 19 19 19 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 13 13 13 14 14 14 14 14 14 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 12 12 6 8 9 8 9 9 3 14 18 18 15 16 17 16 17 17 20 21 21 22 23 24 23 24 24 112.5662 107.9021 107.7992 112.525 107.9206 107.9323 108.8801 97.7207 106.8487 112.1262 107.7347 111.5214 108.4626 108.4582 108.4304 106.5993 108.5775 117.1042 107.4296 111.7342 107.4374 111.2562 108.3984 108.5401 109.4125 108.9012 109.9916 108.3897 111.8685 106.4929 111.1701 108.8603 109.3455 109.0075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 4 4 13 4 4 13 3 12 18 3 12 18 7 13 19 7 13 19 14 2 10 14 2 10 -1 -1 -1 -2 -2 -2 173.413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7137 178.0729 182.4934 192.2229 194.02 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 2 10 11 5 12 3 3 3 12 12 12 3 3 5 5 12 12 12 18 18 18 12 12 14 14 18 18 18 21 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 3 3 3 1 1 6 8 9 6 8 9 14 18 14 18 15 16 17 15 16 17 20 21 20 21 22 23 24 22 23 24 63.2173 -58.9719 -177.9473 160.7626 -88.9503 47.4897 -71.7818 169.3421 -57.1016 -176.373 64.7509 18.0865 141.1657 128.0293 -108.8915 80.9659 -37.8081 -157.5433 -46.5733 -165.3473 74.9175 178.553 -64.9789 -61.5206 54.9474 59.8233 -58.9998 -177.6143 -59.8232 -178.6463 62.7392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00078 0.00087 0.00143 0.00198 0.00226 0.00241 0.00255 0.00597 0.00613 0.00799 0.01110 0.01458 0.01583 0.01881 0.02142 0.02248 0.02442 0.02487 0.02755 0.03025 0.03310 0.06555 0.06583 0.06596 0.06691 0.06718 0.06993 0.08875 0.09224 0.09250 0.09281 0.10509 0.13212 0.13656 0.13674 0.13933 0.15760 0.18448 0.18516 0.18583 0.18694 0.18776 0.18918 0.19563 0.19838 0.27880 0.31752 0.32287 0.32478 0.32520 0.32733 0.32842 0.33177 0.33398 0.33796 0.34153 0.34711 0.35067 0.37626 0.38234 0.38505 0.39881 0.45200 0.45798 0.46696 0.50461 Angle between quadratic step and forces= 73.33 degrees. 1 2 0.00057264 0.00000023 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.08339 2.67769 2.08229 2.07024 3.34713 1.86463 2.69392 1.87504 2.07786 2.06728 2.07737 3.23211 2.70136 1.86324 2.07762 2.06512 2.07667 3.32660 2.71119 1.83447 2.07374 2.06364 2.07217 1.96465 1.88325 1.88145 1.96393 1.88357 1.88377 1.90032 1.70555 1.86486 1.95697 1.88033 1.94642 1.89303 1.89295 1.89247 1.86051 1.89503 2.04385 1.87500 1.95013 1.87514 1.94179 1.89191 1.89438 1.90961 1.90068 1.91971 1.89176 1.95247 1.85865 1.94028 1.89997 1.90844 1.90254 3.02663 3.08424 3.10796 3.18511 3.35492 3.38629 1.10335 -1.02925 -3.10577 2.80584 -1.55248 0.82885 -1.25283 2.95558 -0.99661 -3.07829 1.13012 0.31567 2.46381 2.23453 -1.90052 1.41312 -0.65988 -2.74965 -0.81286 -2.88586 1.30756 3.11634 -1.13410 -1.07374 0.95901 1.04411 -1.02974 -3.09995 -1.04411 -3.11797 1.09501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00021 0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00015 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00056 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00061 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00015 -0.00024 0.00006 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00005 -0.00036 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00018 0.00001 0.00013 -0.00016 0.00011 -0.00002 -0.00002 -0.00002 -0.00041 -0.00017 -0.00036 -0.00036 -0.00034 -0.00067 -0.00068 -0.00066 -0.00006 -0.00010 0.00061 0.00057 0.00053 0.00047 0.00052 0.00069 0.00064 0.00068 -0.00003 -0.00029 0.00004 -0.00022 -0.00083 -0.00084 -0.00084 -0.00057 -0.00058 -0.00058 0.00001 -0.00001 0.00000 0.00000 -0.00021 0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00015 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00056 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00061 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00015 -0.00024 0.00006 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00005 -0.00036 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00018 0.00001 0.00013 -0.00016 0.00011 -0.00002 -0.00002 -0.00002 -0.00041 -0.00017 -0.00036 -0.00036 -0.00034 -0.00067 -0.00068 -0.00066 -0.00006 -0.00010 0.00061 0.00057 0.00053 0.00047 0.00052 0.00069 0.00064 0.00068 -0.00003 -0.00029 0.00004 -0.00022 -0.00083 -0.00084 -0.00084 -0.00057 -0.00058 -0.00058 2.08340 2.67768 2.08229 2.07024 3.34693 1.86463 2.69392 1.87510 2.07786 2.06728 2.07736 3.23197 2.70134 1.86325 2.07761 2.06512 2.07668 3.32716 2.71121 1.83447 2.07375 2.06364 2.07217 1.96466 1.88323 1.88144 1.96394 1.88359 1.88376 1.90092 1.70559 1.86491 1.95698 1.88033 1.94641 1.89303 1.89296 1.89246 1.86049 1.89518 2.04361 1.87506 1.95013 1.87517 1.94179 1.89194 1.89437 1.90956 1.90032 1.91968 1.89173 1.95247 1.85866 1.94029 1.89997 1.90843 1.90253 3.02662 3.08406 3.10797 3.18524 3.35476 3.38640 1.10333 -1.02927 -3.10579 2.80543 -1.55265 0.82850 -1.25319 2.95523 -0.99728 -3.07897 1.12945 0.31561 2.46370 2.23515 -1.89995 1.41365 -0.65940 -2.74913 -0.81217 -2.88521 1.30824 3.11631 -1.13439 -1.07370 0.95879 1.04328 -1.03058 -3.10079 -1.04468 -3.11854 1.09443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001602 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.635171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 3 4 4 5 5 5 12 13 13 14 14 14 18 19 19 20 20 20 2 7 10 11 4 7 5 12 6 8 9 13 14 18 15 16 17 19 20 21 22 23 24 1.1025 1.417 1.1019 1.0955 1.7712 0.9867 1.4256 0.9922 1.0996 1.094 1.0993 1.7104 1.4295 0.986 1.0994 1.0928 1.0989 1.7604 1.4347 0.9708 1.0974 1.092 1.0965 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 7 7 10 3 3 5 4 4 4 6 6 8 1 12 12 14 13 13 13 15 15 16 18 18 20 19 19 19 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 7 13 13 13 14 14 14 14 14 14 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 12 12 6 8 9 8 9 9 3 14 18 18 15 16 17 16 17 17 20 21 21 22 23 24 23 24 24 112.5662 107.9021 107.7992 112.525 107.9206 107.9323 108.8801 97.7207 106.8487 112.1262 107.7347 111.5214 108.4626 108.4582 108.4304 106.5993 108.5775 117.1042 107.4296 111.7342 107.4374 111.2562 108.3984 108.5401 109.4125 108.9012 109.9916 108.3897 111.8685 106.4929 111.1701 108.8603 109.3455 109.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 4 4 13 4 4 3 12 18 3 12 7 13 19 7 13 14 2 10 14 2 -1 -1 -1 -2 -2 173.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7137 178.0729 182.4934 192.2229 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 2 10 11 5 12 3 3 3 12 12 12 3 3 5 5 12 12 12 18 18 18 12 12 14 14 18 18 18 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 3 3 3 1 1 6 8 9 6 8 9 14 18 14 18 15 16 17 15 16 17 20 21 20 21 22 23 24 22 23 63.2173 -58.9719 -177.9473 160.7626 -88.9503 47.4897 -71.7818 169.3421 -57.1016 -176.373 64.7509 18.0865 141.1657 128.0293 -108.8915 80.9659 -37.8081 -157.5433 -46.5733 -165.3473 74.9175 178.553 -64.9789 -61.5206 54.9474 59.8233 -58.9998 -177.6143 -59.8232 -178.6463 -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 Grimme-D3 -0.0156822338 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.102484 0.000000 1.944290 2.359161 0.000000 3.402637 3.433423 1.771227 0.000000 4.493325 4.704616 2.608368 1.425561 0.000000 4.651911 4.907779 2.713135 2.102862 1.099557 0.000000 1.416973 2.102918 0.986718 2.753167 3.518118 3.448934 0.000000 4.640494 5.055215 2.870626 2.044273 1.093959 1.779785 3.696483 0.000000 5.433228 5.509642 3.604548 2.095345 1.099298 1.784065 4.545453 1.779214 0.000000 1.101902 1.782277 2.331626 3.484793 4.576315 4.949040 2.101970 4.526744 5.479173 0.000000 1.095521 1.775962 2.845317 4.444365 5.445174 5.479297 2.040411 5.545129 6.428682 1.776993 0.000000 3.618787 3.389576 2.143355 0.992227 1.958749 2.326790 3.013232 2.854858 2.366095 3.921154 4.625122 0.000000 4.377028 3.864296 3.259329 2.687365 3.338130 3.258516 3.826409 4.364661 3.527545 4.982288 5.203269 1.710360 0.000000 3.757161 3.134711 3.197153 3.376868 4.235714 4.033862 3.400714 5.135437 4.688797 4.585270 4.367164 2.554731 1.429497 0.000000 3.609147 2.728618 3.532194 3.732874 4.838879 4.834411 3.678755 5.673122 5.277079 4.365386 4.197409 2.970362 2.101465 1.099428 0.000000 2.977859 2.617319 2.404774 3.089385 3.904967 3.609944 2.428283 4.663006 4.585755 3.896178 3.523482 2.518558 2.043027 1.092815 1.778036 0.000000 4.628650 4.024291 4.129815 4.367352 5.052516 4.676949 4.215404 5.990273 5.446658 5.544823 5.077131 3.518028 2.095265 1.098928 1.784578 1.788906 0.000000 5.051079 4.387808 4.092275 3.313803 4.002151 4.057201 4.680277 5.040220 3.977198 5.590371 5.891868 2.331131 0.985985 1.964686 2.269870 2.842832 2.437333 0.000000 6.384457 5.539383 5.702144 4.840715 5.573252 5.736174 6.257661 6.588597 5.356610 6.860551 7.187182 3.916552 2.735319 3.313457 3.177408 4.347322 3.487377 1.760363 0.000000 7.173644 6.314348 6.557473 5.912529 6.550194 6.508225 6.987368 7.611208 6.375157 7.802072 7.846386 4.934538 3.429490 3.692007 3.662035 4.776060 3.417785 2.606436 1.434700 0.000000 6.202742 5.264767 5.790991 5.032979 5.958921 6.222250 6.294003 6.909311 5.823700 6.621812 6.977761 4.170430 3.179768 3.505233 3.055287 4.512266 3.787678 2.282482 0.970759 1.969645 0.000000 6.760692 5.876896 6.356522 6.011346 6.749231 6.620738 6.639143 7.789981 6.748405 7.490878 7.309807 5.033059 3.440908 3.262917 3.158944 4.324917 2.796867 2.816314 2.106053 1.097377 2.358772 0.000000 7.530506 6.780150 6.673335 5.962139 6.370767 6.206738 7.139870 7.459928 6.123006 8.191657 8.219401 4.984989 3.428121 3.888334 4.152629 4.903345 3.500433 2.726328 2.034818 1.092033 2.842556 1.780884 0.000000 8.100827 7.186803 7.570337 6.866865 7.523186 7.537917 8.005216 8.574990 7.275601 8.688322 8.764461 5.907666 4.480857 4.730317 4.572672 5.821441 4.446190 3.603733 2.096921 1.096548 2.365981 1.789941 1.781843 0.000000 1.9200268 0.5963730 0.4969161 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. NBasis= 144 RedAO= T EigKep= 1.36D-02 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -462.919635897197 -462.919635897 1 4.600561506886e+02 -1.915441310435e+03 5.777819413673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=61861355. IVT= 91862 IEndB= 91862 NGot= 5502926848 MDV= 5448332967 LenX= 5448332967 LenY= 5448309422 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=64462740. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.18D-15 1.33D-09 XBig12= 3.40D+01 1.01D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.18D-15 1.33D-09 XBig12= 1.81D+00 2.17D-01. 72 vectors produced by pass 2 Test12= 5.18D-15 1.33D-09 XBig12= 1.42D-02 1.77D-02. 72 vectors produced by pass 3 Test12= 5.18D-15 1.33D-09 XBig12= 1.42D-05 4.68D-04. 72 vectors produced by pass 4 Test12= 5.18D-15 1.33D-09 XBig12= 8.46D-09 1.01D-05. 21 vectors produced by pass 5 Test12= 5.18D-15 1.33D-09 XBig12= 4.69D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 5.18D-15 1.33D-09 XBig12= 2.21D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 384 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.178 1.120 81.467 0.167 0.909 68.444 82.038 0.827 82.860 -0.599 0.105 77.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657S 2023-02-23T09:46:54.000 -10.21308 -10.21283 -10.20551 -1.03858 -1.01579 -1.00165 -0.98622 -0.69475 -0.67622 -0.67266 -0.66239 -0.52674 -0.51396 -0.49457 -0.48876 -0.44811 -0.43832 -0.43641 -0.43071 -0.42606 -0.41697 -0.41286 -0.40595 -0.36364 -0.34721 -0.32917 -0.31497 -0.29221 -0.27314 -0.26549 -0.24961 0.05357 0.09475 0.11192 0.12202 0.14099 0.14604 0.15288 0.16470 0.16853 0.17130 0.17676 0.17745 0.18029 0.18903 0.19578 0.20977 0.21895 0.25638 0.28462 0.29245 0.49837 0.51276 0.52523 0.53500 0.55182 0.55578 0.56178 0.56882 0.58390 0.61344 0.62566 0.67929 0.76242 0.80112 0.80528 0.82761 0.83854 0.84923 0.85291 0.85667 0.86831 0.87786 0.89287 0.90650 0.91515 0.92135 0.94199 0.95106 0.98572 0.99793 1.00761 1.02118 1.03688 1.05394 1.06648 1.07189 1.09643 1.12533 1.13405 1.17160 1.24592 1.31348 1.33635 1.37892 1.48855 1.51104 1.51291 1.51785 1.52143 1.53318 1.53837 1.57372 1.62090 1.66165 1.69687 1.73348 1.75215 1.78533 1.79277 1.83600 2.01285 2.04511 2.05309 2.07041 2.09338 2.10861 2.12112 2.13047 2.14203 2.15272 2.16065 2.18354 2.31675 2.34306 2.35385 2.36881 2.37362 2.37440 2.39205 2.42132 2.42741 2.51929 2.55818 2.60581 2.78032 2.82019 2.84565 2.85504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C H H O C H O H H H H H O C H H H H O C H H H H -0.201207 0.123463 0.439966 -0.692905 -0.207744 0.142959 -0.691712 0.157045 0.143607 0.129300 0.144329 0.453485 -0.694391 -0.234846 0.139623 0.175659 0.143421 0.454610 -0.647516 -0.214660 0.436711 0.159301 0.177360 0.164140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 7 13 14 19 20 C O C O O C O C 0.195885 -0.239420 0.235868 -0.251746 -0.239781 0.223858 -0.210805 0.286142 0.00000 9.43824172e-01 2.32292759e+00 -6.46483617e-01 7.81784852e+01 1.12034926e+00 8.14669248e+01 1.66636873e-01 9.08992067e-01 6.84439576e+01 -10.2355 -0.0011 -0.0010 -0.0001 7.2501 12.3415 25.8069 39.3659 53.3635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6460 38.8456 52.0271 57.5492 69.4488 77.4187 86.7024 95.4181 105.9038 113.2073 122.4773 132.0658 137.6363 163.0468 216.1392 238.8805 270.9058 338.4437 444.2364 749.3388 835.5877 994.1679 1037.9134 1058.1047 1064.6483 1076.8210 1098.7413 1143.1080 1153.4257 1158.0321 1185.2626 1187.6604 1188.6725 1193.5571 1389.7927 1469.1896 1495.7761 1498.3268 1501.8066 1506.1210 1508.5657 1513.4018 1517.0015 1517.2147 1518.2333 1530.0525 1536.0310 1538.8842 1541.8700 1544.6091 2983.0971 3009.9397 3013.2486 3023.9444 3038.3795 3063.7575 3065.5944 3100.5217 3101.8542 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