Gaussian 09 GINC-G89NODES1 G1JESUS Title ES64L-G09RevD.01 4-Mar-2020 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 (5D, 7F) def2SVP UB3LYP def2SVP FOpt #p freq opt INT=(Acc2E=11,Grid=Ultrafine) ub3lyp/def2svp nosymm EmpiricalDispersion=GD3 scrf=(SMD,solvent=Acetonitrile) cphf(conver=7) 198.15589999999995 0 1 AuxInfo=1/0/N:1,26,2,6,22,24,3,5,20,21,14,4,19,12,17,30/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31C3C3C3C3C3C3HHHHHCHCHHNHC3C3C3C3HC3HC3HHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s14;s14;s17;s17;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s12;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1620725.1.iqtc06.q/Gau-118860.inp" -scrdir="/scratch/1620725.1.iqtc06.q/" mem=24GB nprocshared=8 #p freq opt INT=(Acc2E=11,Grid=Ultrafine) ub3lyp/def2svp nosymm Empiri 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=2,74=-5,75=-5,116=2,124=31/1,2,3 4//1 5/5=2,38=5,53=2,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=-5,75=-5,116=2,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 Title 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 14 1 12 12 12 12 1 12 1 12 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 2 1 0 0 0 0 1 0 1 0 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 19 19 20 20 21 21 22 22 24 24 26 30 2 6 7 3 8 4 9 5 12 6 10 11 13 14 30 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 1.3987 1.3975 1.0869 1.396 1.0871 1.402 1.0882 1.4003 1.5175 1.3973 1.0859 1.0872 1.1 1.5407 1.4293 1.0933 1.0954 1.4551 1.0144 1.395 1.4122 1.4102 1.3919 1.0882 1.3966 1.0848 1.4001 1.0876 1.3966 1.0876 1.0863 0.9728 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 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 14 12 12 12 15 15 16 14 14 18 17 17 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 30 14 30 30 15 16 17 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 119.6357 120.1559 120.2078 120.0832 120.0837 119.832 120.5784 119.9433 119.4777 119.032 119.9811 120.9344 120.4747 119.0296 120.493 120.1952 120.0527 119.7521 109.034 110.8281 113.2041 108.1949 110.1086 105.3249 109.6309 108.1205 113.8222 107.1995 110.1236 107.697 111.7876 121.8718 112.5099 119.0238 122.8288 118.0972 120.8862 118.9591 120.1545 120.3998 120.3034 119.2967 120.777 119.1608 120.0616 121.1762 118.8362 119.9867 118.6605 120.6485 120.6904 107.5465 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 4 4 13 13 13 30 30 30 4 13 14 12 12 15 15 16 16 14 14 18 18 17 17 21 21 17 17 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 14 14 14 14 14 14 14 14 14 30 30 30 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 30 13 14 30 1 11 1 11 15 16 17 15 16 17 15 16 17 31 31 31 18 19 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -0.0435 -179.6435 179.6802 0.0802 -0.2207 179.8089 -179.9442 0.0854 0.2084 -179.5076 179.8094 0.0934 -0.1074 177.2824 179.61 -3.0003 -0.158 -179.5627 -177.522 3.0733 34.3577 -84.6318 157.2857 -148.3031 92.7074 -25.3751 0.3232 -179.7063 179.7191 -0.3103 53.5849 -62.9701 177.4184 -65.9094 177.5357 57.9241 176.3604 59.8054 -59.8061 -64.2166 58.1148 174.5451 69.1291 -68.0956 -167.3046 55.4708 -50.7221 172.0532 158.6581 -23.9702 21.7067 -160.9215 176.9139 -2.9329 -0.5826 179.5706 -176.7341 3.1728 0.6607 -179.4324 0.2025 179.9452 -179.9525 -0.2098 -0.3657 179.9799 179.7265 0.0721 0.1106 179.8332 -179.6298 0.0928 -0.0289 -179.7514 179.6215 -0.101 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|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|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-06 170 186 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 31 31 31 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= 10011 NPrTT= 36031 LenC2= 9171 LenP2D= 23891. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 299 RedAO= T EigKep= 2.80D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00470 0.00749 0.00820 0.01275 0.01466 0.01790 0.01970 0.02010 0.02042 0.02064 0.02092 0.02104 0.02105 0.02110 0.02112 0.02117 0.02121 0.02124 0.02128 0.02133 0.02135 0.02152 0.02178 0.04376 0.05003 0.05428 0.05666 0.07890 0.09640 0.12771 0.14450 0.15674 0.15933 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16034 0.18195 0.20408 0.21890 0.21964 0.21999 0.22008 0.22157 0.22670 0.23400 0.23526 0.24577 0.25299 0.28595 0.31910 0.33025 0.34099 0.34561 0.34901 0.35027 0.35069 0.35095 0.35124 0.35142 0.35163 0.35231 0.35347 0.35405 0.38027 0.38118 0.40798 0.41399 0.41689 0.42071 0.43810 0.44554 0.45115 0.45292 0.45562 0.45861 0.45989 0.46060 0.46550 0.50276 0.52895 RFO step: Lambda= 0.00000000D+00. 1 2 0.00025121 0.00000004 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64708 2.64405 2.06621 2.64168 2.06652 2.65432 2.06809 2.65055 2.86929 2.64476 2.06382 2.06677 2.09217 2.91138 2.68194 2.07768 2.08239 2.73364 1.91909 2.61602 2.67753 2.67343 2.63341 2.06791 2.64239 2.06133 2.65017 2.06751 2.64347 2.06754 2.06490 1.83186 2.08752 2.09733 2.09833 2.09644 2.09517 2.09156 2.10485 2.09289 2.08544 2.07611 2.09708 2.10908 2.10351 2.07552 2.10411 2.09793 2.09492 2.09034 1.89359 1.93712 1.97685 1.87970 1.92940 1.84490 1.91080 1.88199 1.98285 1.86549 1.92983 1.88845 1.97664 2.15321 1.98727 2.08226 2.14489 2.05554 2.11232 2.07416 2.09670 2.10362 2.09897 2.08059 2.10927 2.07930 2.09461 2.11651 2.07376 2.09290 2.06904 2.10674 2.10740 1.88937 0.00015 -3.13587 3.13723 0.00121 -0.00388 3.13844 -3.14097 0.00136 0.00280 -3.13445 3.13883 0.00158 -0.00197 3.09418 3.13530 -0.05174 -0.00178 -3.13446 -3.09761 0.05289 0.63813 -1.42386 2.78728 -2.54978 1.67142 -0.40063 0.00472 -3.13760 3.13726 -0.00506 0.93772 -1.08579 3.10455 -1.13267 3.12701 1.03416 3.08769 1.06418 -1.02867 -1.15059 0.97868 3.00802 1.24296 -1.27238 -2.88374 0.88411 -0.84621 2.92163 2.83534 -0.34055 0.32336 -2.85253 3.09835 -0.04064 -0.01070 3.13351 -3.09518 0.04669 0.01260 -3.12871 0.00294 -3.14146 -3.14130 -0.00251 -0.00690 3.14044 3.13442 -0.00142 0.00315 3.13941 -3.13562 0.00064 -0.00117 -3.13742 3.13461 -0.00164 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0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00017 0.00018 0.00017 0.00019 0.00020 0.00019 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00008 -0.00004 0.00000 -0.00006 -0.00005 -0.00002 -0.00008 -0.00021 -0.00023 -0.00021 0.00017 0.00017 0.00016 0.00015 0.00013 0.00012 -0.00005 -0.00014 -0.00006 -0.00015 -0.00007 -0.00006 0.00001 0.00003 0.00006 0.00005 -0.00003 -0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00015 0.00012 0.00012 0.00018 0.00015 0.00015 0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 0.00005 0.00002 0.00008 0.00006 0.00000 0.00007 0.00004 -0.00018 -0.00023 -0.00019 0.00006 0.00030 0.00010 0.00034 0.00005 0.00028 -0.00025 -0.00037 -0.00002 -0.00013 -0.00008 -0.00008 0.00003 0.00003 0.00007 0.00004 -0.00004 -0.00007 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00002 2.64709 2.64404 2.06621 2.64166 2.06653 2.65434 2.06810 2.65054 2.86929 2.64477 2.06383 2.06677 2.09219 2.91134 2.68194 2.07769 2.08240 2.73362 1.91909 2.61602 2.67753 2.67343 2.63341 2.06791 2.64238 2.06134 2.65017 2.06751 2.64348 2.06754 2.06490 1.83186 2.08752 2.09732 2.09833 2.09644 2.09516 2.09158 2.10485 2.09290 2.08542 2.07610 2.09707 2.10910 2.10352 2.07551 2.10412 2.09792 2.09493 2.09033 1.89356 1.93714 1.97683 1.87973 1.92940 1.84489 1.91082 1.88199 1.98286 1.86543 1.92984 1.88848 1.97660 2.15317 1.98722 2.08229 2.14487 2.05554 2.11233 2.07415 2.09671 2.10363 2.09896 2.08059 2.10927 2.07931 2.09461 2.11650 2.07377 2.09290 2.06904 2.10673 2.10740 1.88938 0.00014 -3.13587 3.13722 0.00121 -0.00389 3.13844 -3.14096 0.00136 0.00281 -3.13445 3.13883 0.00157 -0.00198 3.09420 3.13530 -0.05170 -0.00178 -3.13445 -3.09764 0.05287 0.63828 -1.42374 2.78740 -2.54959 1.67157 -0.40048 0.00473 -3.13759 3.13726 -0.00507 0.93773 -1.08572 3.10460 -1.13265 3.12709 1.03422 3.08769 1.06424 -1.02863 -1.15077 0.97845 3.00783 1.24302 -1.27208 -2.88363 0.88445 -0.84617 2.92191 2.83509 -0.34092 0.32334 -2.85266 3.09826 -0.04071 -0.01067 3.13354 -3.09512 0.04673 0.01256 -3.12878 0.00295 -3.14147 -3.14129 -0.00253 -0.00688 3.14045 3.13446 -0.00139 0.00310 3.13938 -3.13564 0.00064 -0.00114 -3.13741 3.13465 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000910 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.092086e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 19 19 20 20 21 21 22 22 24 24 26 30 2 6 7 3 8 4 9 5 12 6 10 11 13 14 30 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 1.4008 1.3992 1.0934 1.3979 1.0936 1.4046 1.0944 1.4026 1.5184 1.3995 1.0921 1.0937 1.1071 1.5406 1.4192 1.0995 1.102 1.4466 1.0155 1.3843 1.4169 1.4147 1.3935 1.0943 1.3983 1.0908 1.4024 1.0941 1.3989 1.0941 1.0927 0.9694 -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 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 14 12 12 12 15 15 16 14 14 18 17 17 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 30 14 30 30 15 16 17 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 119.6062 120.168 120.2253 120.1169 120.0445 119.8378 120.599 119.9138 119.4867 118.9524 120.1538 120.8416 120.5225 118.9187 120.5568 120.2023 120.0302 119.7675 108.4947 110.9891 113.2649 107.699 110.5463 105.7047 109.4807 107.8303 113.6088 106.8848 110.5713 108.2005 113.2528 123.3698 113.8623 119.3049 122.8932 117.774 121.0271 118.8405 120.1322 120.5288 120.2621 119.2091 120.8523 119.1352 120.0123 121.2671 118.8179 119.9143 118.547 120.7071 120.7452 108.2528 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 4 4 13 13 13 30 30 30 4 13 14 12 12 15 15 16 16 14 14 18 18 17 17 21 21 17 17 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 14 14 14 14 14 14 14 14 14 30 30 30 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 30 13 14 30 1 11 1 11 15 16 17 15 16 17 15 16 17 31 31 31 18 19 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 0.0085 -179.6722 179.7502 0.0695 -0.2225 179.8195 -179.9641 0.0779 0.1602 -179.591 179.8415 0.0903 -0.1131 177.2834 179.6392 -2.9643 -0.1019 -179.5914 -177.4799 3.0306 36.562 -81.5814 159.6992 -146.0914 95.7652 -22.9542 0.2707 -179.7712 179.7518 -0.2901 53.7276 -62.2112 177.8777 -64.8971 179.1642 59.2531 176.9116 60.9729 -58.9383 -65.9239 56.0744 172.3471 71.2165 -72.9019 -165.2259 50.6556 -48.4845 167.3971 162.4529 -19.5123 18.5274 -163.4378 177.5221 -2.3283 -0.6129 179.5367 -177.341 2.6749 0.7222 -179.262 0.1682 -179.9922 -179.9833 -0.1437 -0.3953 179.934 179.5891 -0.0816 0.1803 179.8747 -179.6579 0.0365 -0.067 -179.7612 179.6001 -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|-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|-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 -0.0271776492 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999995 AuxInfo=1/0/N:1,26,2,6,22,24,3,5,20,21,14,4,19,12,17,30/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31C3C3C3C3C3C3HHHHHCHCHHNHC3C3C3C3HC3HC3HHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s14;s14;s17;s17;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s12;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398684 0.000000 2.421289 1.396009 0.000000 2.810350 2.430205 1.402030 0.000000 2.422715 2.791877 2.415000 1.400338 0.000000 1.397469 2.417083 2.789477 2.428597 1.397297 0.000000 1.086940 2.159907 3.406793 3.897286 3.408377 2.159364 0.000000 2.159292 1.087124 2.154205 3.412586 3.878986 3.403942 2.489650 0.000000 3.406983 2.156305 1.088229 2.156736 3.400834 3.877685 4.305166 2.479988 0.000000 3.409344 3.877747 3.395898 2.148479 1.085909 2.161374 4.309225 4.964837 4.292832 0.000000 2.157970 3.404047 3.876709 3.410682 2.154612 1.087246 2.488839 4.304863 4.964910 2.487888 0.000000 4.327014 3.816800 2.528780 1.517471 2.539366 3.824025 5.413901 4.681838 2.721335 2.730809 4.692422 0.000000 4.808257 4.040536 2.666686 2.145129 3.374793 4.539156 5.874871 4.735562 2.461689 3.689942 5.481673 1.100031 0.000000 5.050959 4.517240 3.297205 2.517765 3.381851 4.581518 6.097087 5.300406 3.341805 3.482218 5.397131 1.540715 2.154599 0.000000 4.885928 4.163539 3.018633 2.707149 3.720758 4.700447 5.875481 4.784836 2.880734 4.082772 5.600104 2.168171 2.518586 1.093312 0.000000 4.990610 4.735909 3.718727 2.759428 3.174882 4.324429 5.987024 5.607694 4.022475 3.077965 4.979604 2.150240 3.049587 1.095409 1.761682 0.000000 6.479309 5.886603 4.591107 3.830643 4.691951 5.967682 7.535967 6.614890 4.433245 4.610339 6.742495 2.510412 2.738058 1.455112 2.099371 2.070346 0.000000 6.888585 6.450657 5.175151 4.198384 4.846751 6.191889 7.951984 7.269723 5.149311 4.538420 6.856853 2.819473 3.172341 2.059600 2.949874 2.327468 1.014355 0.000000 7.207371 6.396576 5.033382 4.538065 5.625158 6.873882 8.265410 6.978164 4.585238 5.671442 7.744099 3.172185 2.879508 2.491389 2.769922 3.363837 1.395002 2.014550 0.000000 8.494224 7.715300 6.332112 5.749308 6.761717 8.073260 9.566410 8.309904 5.877556 6.667688 8.894786 4.287354 3.939865 3.742771 4.155782 4.481651 2.419071 2.519178 1.412192 0.000000 6.995189 5.967826 4.652517 4.562787 5.843051 6.938247 8.003147 6.352459 3.943012 6.139515 7.915528 3.466425 2.879542 2.971077 2.769386 3.997131 2.463237 3.297345 1.410166 2.420465 0.000000 9.424025 8.511883 7.132840 6.737502 7.861421 9.132664 10.480716 8.985335 6.512814 7.857485 10.012173 5.329649 4.757766 4.913266 5.156660 5.753072 3.699249 3.901595 2.439202 1.391896 2.791309 0.000000 8.879802 8.243803 6.873841 6.097667 6.937098 8.298102 9.960440 8.935291 6.561711 6.672134 9.024174 4.597448 4.444568 4.033349 4.644245 4.560593 2.630133 2.307684 2.160223 1.088189 3.405814 2.154819 0.000000 8.110281 6.979646 5.706141 5.766956 7.094462 8.155867 9.088220 7.227376 4.852170 7.420182 9.161873 4.700425 3.931460 4.359030 4.129764 5.388289 3.728214 4.441402 2.435612 2.782321 1.396590 2.405511 3.870509 0.000000 6.143326 5.054982 3.812748 3.945811 5.267316 6.228118 7.110639 5.373547 3.052147 5.721880 7.241835 3.153646 2.639695 2.682577 2.146935 3.700206 2.724653 3.678282 2.170086 3.411889 1.084844 3.875978 4.313192 2.147116 0.000000 9.268058 8.201937 6.878036 6.761160 8.023247 9.185218 10.280004 8.516769 6.089048 8.204953 10.148110 5.518137 4.770328 5.179072 5.163132 6.147645 4.226717 4.699277 2.833261 2.427339 2.433203 1.400084 3.412444 1.396625 3.407155 0.000000 10.414321 9.536789 8.149769 7.686996 8.755714 10.060956 11.480022 10.031952 7.554276 8.669969 10.905782 6.238557 5.690138 5.852266 6.175043 6.624738 4.561196 4.587527 3.417300 2.143674 3.878789 1.087551 2.468472 3.395820 4.963492 2.160671 0.000000 8.201022 6.963876 5.801439 6.114146 7.493019 8.427182 9.113314 7.047268 4.828179 7.950925 9.474924 5.256496 4.419863 5.005690 4.590752 6.051220 4.603118 5.394378 3.412685 3.869836 2.144403 3.395911 4.958016 1.087585 2.451999 2.156789 4.302246 0.000000 10.156582 9.034348 7.744507 7.719605 9.009390 10.141217 11.146443 9.269133 6.890350 9.222250 11.122954 6.520563 5.705445 6.243568 6.179925 7.225075 5.312903 5.766586 3.919581 3.412741 3.418108 2.165868 4.310759 2.163190 4.302038 1.086320 2.498654 2.494669 0.000000 5.080941 4.870101 3.725455 2.460626 2.856530 4.241585 6.139336 5.827754 4.060541 2.504110 4.875133 1.429281 2.081824 2.362340 3.319423 2.577644 2.847344 2.622016 3.636570 4.391852 4.334872 5.535041 4.386341 5.492148 4.304195 6.023369 6.272695 6.204767 7.026630 0.000000 5.059944 4.893245 3.835124 2.657959 2.955000 4.236600 6.082662 5.835110 4.200290 2.639931 4.835295 1.956436 2.308331 3.216899 4.072938 3.491372 3.709200 3.486106 4.299039 4.960712 4.867290 5.974734 4.982081 5.899880 4.831985 6.403364 6.668010 6.547576 7.340861 0.972836 0.000000 1.3787142 0.2398770 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2.27782 2.29725 2.30650 2.31166 2.32163 2.32350 2.33275 2.35241 2.35514 2.35682 2.37056 2.39927 2.46748 2.49318 2.52373 2.54479 2.58533 2.59652 2.60521 2.62059 2.62818 2.64132 2.65114 2.65823 2.71015 2.73951 2.74104 2.74499 2.75430 2.81151 2.84552 2.85416 2.87351 2.88970 2.89460 2.89958 2.91877 2.95761 2.97611 2.99782 3.02418 3.07217 3.10940 3.12301 3.13679 3.15019 3.17200 3.22989 3.26050 3.40555 3.45410 3.63466 3.66076 3.76985 -19.13058 -14.32825 -10.23204 -10.22346 -10.20970 -10.19092 -10.18790 -10.18752 -10.18654 -10.18620 -10.18485 -10.18446 -10.18442 -10.17811 -10.17764 -10.17467 -1.00581 -0.91790 -0.84769 -0.83035 -0.76521 -0.73568 -0.73405 -0.72916 -0.69104 -0.62665 -0.60170 -0.59780 -0.57997 -0.56829 -0.53169 -0.51728 -0.50107 -0.48392 -0.46876 -0.45628 -0.44193 -0.43133 -0.42842 -0.42766 -0.41712 -0.41266 -0.39989 -0.37716 -0.37321 -0.36727 -0.35803 -0.35084 -0.34382 -0.33475 -0.33102 -0.29690 -0.28062 -0.25653 -0.25349 -0.24903 -0.19900 -0.01229 -0.00932 -0.00561 0.01144 0.06443 0.07425 0.08035 0.08721 0.10070 0.10892 0.12516 0.12796 0.13554 0.13702 0.14577 0.15258 0.16660 0.16819 0.17040 0.17806 0.20639 0.21343 0.22186 0.24944 0.25845 0.27019 0.29422 0.29605 0.30135 0.30960 0.31431 0.31769 0.33152 0.34322 0.36483 0.37399 0.40369 0.41019 0.41770 0.42201 0.43088 0.44224 0.44741 0.45540 0.45966 0.47285 0.48241 0.48606 0.48861 0.49659 0.50101 0.50762 0.52377 0.53197 0.53554 0.54774 0.55357 0.56391 0.57133 0.58032 0.59720 0.60042 0.61576 0.62408 0.62872 0.64200 0.64765 0.65122 0.65753 0.66187 0.66678 0.67155 0.67564 0.68264 0.69318 0.70339 0.71057 0.71627 0.72043 0.72151 0.73319 0.73919 0.74098 0.74713 0.75993 0.76213 0.76965 0.78921 0.80224 0.81421 0.82297 0.83226 0.84578 0.85088 0.90031 0.91399 0.93267 0.93994 0.95598 0.99563 1.02765 1.05743 1.07224 1.08654 1.10400 1.14917 1.16381 1.18160 1.20178 1.20734 1.23449 1.24861 1.25380 1.25409 1.26293 1.27045 1.27457 1.28110 1.29471 1.30304 1.31101 1.31351 1.31693 1.34340 1.37893 1.41940 1.43912 1.46797 1.49976 1.51692 1.55101 1.58744 1.62880 1.66432 1.66778 1.68075 1.68296 1.68965 1.70259 1.72499 1.73954 1.74179 1.74564 1.75227 1.75758 1.76140 1.76382 1.76917 1.77264 1.77362 1.78772 1.79373 1.80571 1.81263 1.83807 1.84119 1.85204 1.87090 1.88292 1.88977 1.89902 1.91600 1.92705 1.95385 1.95810 1.96141 1.98057 1.98752 1.99160 1.99627 2.00051 2.00402 2.02290 2.05151 2.07901 2.10015 2.11935 2.12415 2.14156 2.14488 2.15079 2.15440 2.17052 2.17386 2.19334 2.21438 2.22787 2.25252 2.27782 2.29725 2.30650 2.31166 2.32163 2.32350 2.33275 2.35241 2.35514 2.35682 2.37056 2.39927 2.46748 2.49318 2.52373 2.54479 2.58533 2.59652 2.60521 2.62059 2.62818 2.64132 2.65114 2.65823 2.71015 2.73951 2.74104 2.74499 2.75430 2.81151 2.84552 2.85416 2.87351 2.88970 2.89460 2.89958 2.91877 2.95761 2.97611 2.99782 3.02418 3.07217 3.10940 3.12301 3.13679 3.15019 3.17200 3.22989 3.26050 3.40555 3.45410 3.63466 3.66076 3.76985 -1.1470 -0.8387 -2.0665 2.5079 -95.5660 -90.1909 -103.3926 -6.0826 -4.2646 -5.7058 0.8172 6.1923 -7.0095 -6.0826 -4.2646 -5.7058 -390.0113 -602.8994 -388.6673 -138.3326 -234.0226 -133.1547 -161.1955 -234.1629 -124.0652 -20.8978 -4026.8798 -4819.5601 -2459.3790 -1772.2351 -1284.5486 -1684.3571 -1358.4002 -1487.2634 -1643.5187 -1587.4213 -1178.8945 -1251.0586 -528.0694 -446.5067 -694.1401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999995 AuxInfo=1/0/N:1,26,2,6,22,24,3,5,20,21,14,4,19,12,17,30/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31C3C3C3C3C3C3HHHHHCHCHHNHC3C3C3C3HC3HC3HHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s14;s14;s17;s17;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s12;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400774 0.000000 2.425166 1.397918 0.000000 2.815766 2.434352 1.404607 0.000000 2.426227 2.795269 2.418189 1.402611 0.000000 1.399170 2.419998 2.793454 2.433104 1.399548 0.000000 1.093390 2.167264 3.416609 3.909153 3.418015 2.166431 0.000000 2.166084 1.093557 2.161307 3.422703 3.888813 3.412647 2.497757 0.000000 3.416268 2.162806 1.094386 2.164226 3.410045 3.887824 4.319483 2.487781 0.000000 3.418995 3.887353 3.404384 2.154426 1.092128 2.169244 4.324438 4.980877 4.306497 0.000000 2.164596 3.412932 3.887128 3.421079 2.162123 1.093686 2.496927 4.318651 4.981493 2.497792 0.000000 4.333330 3.823027 2.533963 1.518365 2.540940 3.828315 5.426661 4.694100 2.730488 2.732004 4.701618 0.000000 4.811559 4.048180 2.675869 2.144216 3.369337 4.536951 5.884445 4.751085 2.480694 3.682161 5.482905 1.107129 0.000000 5.060253 4.506264 3.276810 2.520866 3.412821 4.608327 6.112636 5.284515 3.302358 3.530747 5.438501 1.540633 2.153228 0.000000 4.897777 4.143887 2.984256 2.711738 3.761658 4.737314 5.893440 4.752761 2.808601 4.144334 5.655378 2.170746 2.508823 1.099460 0.000000 4.984720 4.704619 3.681535 2.754837 3.208354 4.346805 5.986240 5.568595 3.968734 3.145058 5.021750 2.151167 3.054525 1.101951 1.768303 0.000000 6.479251 5.873033 4.571357 3.823373 4.703346 5.978550 7.542488 6.599404 4.400757 4.633118 6.765603 2.500251 2.733972 1.446582 2.102165 2.074291 0.000000 6.909598 6.462994 5.185952 4.219676 4.879046 6.221288 7.978082 7.281327 5.152870 4.578529 6.894676 2.844120 3.211021 2.069747 2.962682 2.339897 1.015538 0.000000 7.247463 6.429157 5.064794 4.577872 5.671931 6.919674 8.310543 7.008829 4.606894 5.721860 7.797420 3.217232 2.943971 2.492383 2.760046 3.362794 1.384340 2.021178 0.000000 8.555556 7.771842 6.389026 5.811661 6.827657 8.138189 9.632515 8.365766 5.928302 6.734626 8.965415 4.354883 4.033102 3.753626 4.151309 4.489491 2.417450 2.531123 1.416888 0.000000 7.051470 6.016826 4.699629 4.615586 5.901858 6.998427 8.064652 6.398451 3.978290 6.200004 7.983214 3.520064 2.948727 2.976207 2.755852 3.998689 2.458657 3.310588 1.414719 2.424280 0.000000 9.508131 8.593701 7.214580 6.819679 7.944442 9.216853 10.570132 9.068023 6.590641 7.938136 10.100876 5.413702 4.871605 4.926602 5.148568 5.761250 3.698018 3.916286 2.446429 1.393542 2.795042 0.000000 8.934913 8.294574 6.925229 6.154542 6.997745 8.357031 10.020208 8.986217 6.608335 6.734086 9.088358 4.659132 4.530741 4.047222 4.648002 4.572549 2.634441 2.317229 2.168147 1.094288 3.415557 2.161124 0.000000 8.193389 7.060054 5.784798 5.843520 7.172818 8.237934 9.177017 7.307748 4.925267 7.496046 9.249493 4.774464 4.027627 4.368556 4.115570 5.391804 3.724922 4.457041 2.442616 2.785736 1.398291 2.408022 3.880023 0.000000 6.180446 5.079679 3.831828 3.976200 5.309818 6.272405 7.153446 5.392521 3.049113 5.769779 7.296199 3.182479 2.666665 2.684851 2.133366 3.700916 2.725591 3.694365 2.178691 3.422046 1.090809 3.885630 4.329016 2.152612 0.000000 9.363750 8.296332 6.971175 6.851232 8.113469 9.278804 10.381538 8.612607 6.178793 8.291309 10.246206 5.606735 4.887221 5.193523 5.152648 6.155591 4.226288 4.717321 2.843082 2.431699 2.437725 1.402408 3.422089 1.398866 3.416254 0.000000 10.510739 9.631904 8.244365 7.780303 8.849098 10.156124 11.582128 10.129173 7.646167 8.759591 11.004740 6.332181 5.814526 5.872343 6.173803 6.639395 4.566215 4.605958 3.430059 2.150250 3.889050 1.094077 2.475565 3.404465 4.979673 2.167641 0.000000 8.292155 7.052771 5.886775 6.194763 7.576060 8.515796 9.210610 7.136639 4.907894 8.031089 9.569404 5.331189 4.510406 5.018785 4.578769 6.057913 4.605388 5.415856 3.425283 3.879762 2.151075 3.404398 4.974044 1.094093 2.457995 2.163420 4.316046 0.000000 10.270187 9.147817 7.855246 7.824139 9.113497 10.250466 11.266681 9.385616 6.998755 9.320840 11.236336 6.620737 5.833335 6.264939 6.174328 7.239251 5.318887 5.791217 3.935778 3.423100 3.428556 2.173886 4.325552 2.171095 4.315964 1.092697 2.507648 2.503121 0.000000 5.079332 4.872281 3.728114 2.453958 2.843836 4.233928 6.144233 5.838412 4.071594 2.482786 4.869670 1.419221 2.083947 2.360385 3.319619 2.587232 2.832926 2.649505 3.678408 4.468233 4.378791 5.629179 4.461394 5.561155 4.321033 6.115653 6.381112 6.273070 7.132494 0.000000 5.085702 4.927983 3.868356 2.672051 2.953561 4.246567 6.115724 5.881579 4.243278 2.613158 4.841635 1.953380 2.305421 3.214432 4.073437 3.504553 3.682279 3.500162 4.334023 5.032916 4.909833 6.072748 5.049894 5.974232 4.846057 6.503317 6.782546 6.623521 7.458154 0.969381 0.000000 1.3995244 0.2356480 0.2118785 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 31 MxSgA2= 31. def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0270543888 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0270280480 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269758076 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269757841 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269875650 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269893008 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269907148 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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= 10011 NPrTT= 36031 LenC2= 9145 LenP2D= 23793. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 299 RedAO= T EigKep= 2.85D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -671.731073447157 -671.890280367644 -0.159206920487 -672.054291571800 -0.164011204156 -672.059774662824 -0.005483091024 -672.061379894771 -0.001605231947 -672.061409567384 -0.000029672613 -672.061419974057 -0.000010406673 -672.061420060841 -0.000000086784 -672.061420088039 -0.000000027198 -672.061420088621 -0.000000000582 -672.061420088719 -0.000000000097 -672.061420088685 0.000000000033 -672.061420089 12 0.0000 6.647209290459e+02 -3.564164051172e+03 1.224726087084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2027665137. IVT= 320697 IEndB= 320697 NGot= 3221225472 MDV= 1209337426 LenX= 1209337426 LenY= 1209237760 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= 44850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.0000 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 C C C C C C H H H H H C H C H H N H C C C C H C H C H H H O H 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 1 14 1 13 13 13 13 1 13 1 13 1 1 1 17 1 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 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 O 17 -4.51260338e-01 -3.29956252e-01 -8.13026682e-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 25 26 27 28 29 30 31 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 7 1 6 6 6 6 1 6 1 6 1 1 1 8 1 0.001046913 0.001981228 0.000806367 -0.001297589 0.002147517 0.000078251 -0.002074894 -0.000207645 -0.000545884 0.001808129 0.002001040 0.000392609 0.000891023 -0.001851420 -0.000258176 0.002420190 -0.000264304 0.000685082 -0.002052525 -0.003680228 -0.001491339 0.002201882 -0.003840711 -0.000311352 0.004046221 -0.000197557 0.001086319 -0.001979741 0.003907703 0.000253859 -0.004274974 0.000136005 -0.001185745 -0.007217719 0.005090203 0.001589034 0.003582797 -0.000886687 -0.000970877 0.005018599 0.005041260 -0.000273769 0.001126094 -0.003809664 0.001200707 -0.003957978 -0.000423753 0.000606607 0.003421731 -0.003213972 -0.004296311 -0.001006203 0.001872507 0.000470969 -0.007001820 -0.000259481 0.001629003 0.002117910 -0.001287325 -0.000189873 0.001270882 0.001736573 0.000357312 -0.000966289 -0.002020880 -0.000450666 -0.002464211 0.003258527 0.000499806 -0.001565004 0.001734457 0.000086227 -0.001541849 -0.003797838 -0.000538672 -0.002126861 -0.000198952 0.000044361 0.001824770 0.004015782 0.000604027 0.002683341 -0.003508677 -0.000492086 0.004425696 0.000483680 0.000091928 0.002145497 -0.004503988 -0.002602002 -0.000504017 0.000546602 0.003124283 0.007217719 0.002472954 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 open 1 1 1 -672.062138803247 -672.062139621619 -0.000000818372 -672.062139630971 -0.000000009353 -672.062139633237 -0.000000002266 -672.062139633384 -0.000000000148 -672.062139633451 -0.000000000067 -672.062139633 6 0.0000 6.645730240184e+02 -3.558072393801e+03 1.221763914470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2027665137. IVT= 320697 IEndB= 320697 NGot= 3221225472 MDV= 1209337426 LenX= 1209337426 LenY= 1209237760 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= 44850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.0000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 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 C C C C C C H H H H H C H C H H N H C C C C H C H C H H H O H 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 1 14 1 13 13 13 13 1 13 1 13 1 1 1 17 1 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 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1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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0.48716 0.49480 0.50090 0.50698 0.52230 0.53173 0.53589 0.54604 0.54940 0.56427 0.57006 0.57856 0.59449 0.59884 0.61441 0.62069 0.62610 0.64213 0.64412 0.64855 0.65537 0.65927 0.66389 0.66847 0.67257 0.68239 0.69057 0.70142 0.70872 0.71457 0.71800 0.72043 0.73105 0.73609 0.74172 0.74593 0.75565 0.76043 0.76719 0.78722 0.80018 0.81402 0.82057 0.83253 0.84262 0.84928 0.89742 0.91633 0.93073 0.93960 0.95724 0.99536 1.02612 1.05744 1.07336 1.08595 1.10240 1.14963 1.16992 1.18792 1.20094 1.20842 1.24167 1.24869 1.25414 1.25473 1.26037 1.26845 1.27346 1.27897 1.29342 1.30651 1.30909 1.31382 1.31573 1.34308 1.37835 1.42413 1.43764 1.46591 1.50087 1.51684 1.54805 1.58038 1.62672 1.66217 1.66913 1.67809 1.67984 1.68693 1.69894 1.72467 1.73691 1.74002 1.74316 1.75150 1.75430 1.75628 1.76049 1.76551 1.76876 1.77047 1.78481 1.79212 1.80340 1.81156 1.83770 1.84105 1.84690 1.86763 1.88026 1.88865 1.89842 1.91479 1.92025 1.94919 1.95378 1.95663 1.97595 1.98169 1.98662 1.99142 1.99373 1.99669 2.02421 2.04569 2.07571 2.09518 2.11604 2.12005 2.13658 2.14359 2.14861 2.15149 2.16749 2.16949 2.18788 2.21310 2.23295 2.24886 2.26934 2.29475 2.30493 2.30792 2.31840 2.32075 2.32673 2.34715 2.34884 2.35124 2.37200 2.39029 2.46922 2.48665 2.51338 2.53850 2.58199 2.59309 2.59799 2.61555 2.62171 2.63494 2.64527 2.65689 2.70029 2.72658 2.72815 2.73187 2.74282 2.80192 2.83891 2.84785 2.86492 2.87842 2.88492 2.89187 2.90996 2.95048 2.97355 2.99704 3.02289 3.06434 3.10109 3.11278 3.13066 3.15249 3.16377 3.22257 3.25267 3.41235 3.46587 3.62208 3.64880 3.77303 -19.13092 -14.32966 -10.23262 -10.22507 -10.21139 -10.19129 -10.18905 -10.18862 -10.18763 -10.18728 -10.18576 -10.18525 -10.18520 -10.17865 -10.17798 -10.17484 -1.00954 -0.92048 -0.84655 -0.82895 -0.76504 -0.73461 -0.73309 -0.72849 -0.69046 -0.62694 -0.60091 -0.59688 -0.57930 -0.56779 -0.53240 -0.51678 -0.50131 -0.48539 -0.46881 -0.45637 -0.44126 -0.43000 -0.42872 -0.42727 -0.41615 -0.41114 -0.40125 -0.37687 -0.37278 -0.36714 -0.35682 -0.35049 -0.34332 -0.33359 -0.33071 -0.29726 -0.28043 -0.25626 -0.25288 -0.24853 -0.19665 -0.01262 -0.00943 -0.00548 0.01244 0.06337 0.07365 0.07895 0.08573 0.09945 0.10861 0.12410 0.12726 0.13498 0.13569 0.14501 0.15168 0.16675 0.16717 0.16982 0.17710 0.20715 0.21382 0.22243 0.24931 0.25823 0.27002 0.29324 0.29501 0.29987 0.30901 0.31378 0.31620 0.33157 0.34214 0.36475 0.37646 0.40378 0.41090 0.41767 0.42149 0.43000 0.44168 0.44815 0.45335 0.45874 0.47245 0.48068 0.48471 0.48716 0.49480 0.50090 0.50698 0.52230 0.53173 0.53589 0.54604 0.54940 0.56427 0.57006 0.57856 0.59449 0.59884 0.61441 0.62069 0.62610 0.64213 0.64412 0.64855 0.65537 0.65927 0.66389 0.66847 0.67257 0.68239 0.69057 0.70142 0.70872 0.71457 0.71800 0.72043 0.73105 0.73609 0.74172 0.74593 0.75565 0.76043 0.76719 0.78722 0.80018 0.81402 0.82057 0.83253 0.84262 0.84928 0.89742 0.91633 0.93073 0.93960 0.95724 0.99536 1.02612 1.05744 1.07336 1.08595 1.10240 1.14963 1.16992 1.18792 1.20094 1.20842 1.24167 1.24869 1.25414 1.25473 1.26037 1.26845 1.27346 1.27897 1.29342 1.30651 1.30909 1.31382 1.31573 1.34308 1.37835 1.42413 1.43764 1.46591 1.50087 1.51684 1.54805 1.58038 1.62672 1.66217 1.66913 1.67809 1.67984 1.68693 1.69894 1.72467 1.73691 1.74002 1.74316 1.75150 1.75430 1.75628 1.76049 1.76551 1.76876 1.77047 1.78481 1.79212 1.80340 1.81156 1.83770 1.84105 1.84690 1.86763 1.88026 1.88865 1.89842 1.91479 1.92025 1.94919 1.95378 1.95663 1.97595 1.98169 1.98662 1.99142 1.99373 1.99669 2.02421 2.04569 2.07571 2.09518 2.11604 2.12005 2.13658 2.14359 2.14861 2.15149 2.16749 2.16949 2.18788 2.21310 2.23295 2.24886 2.26934 2.29475 2.30493 2.30792 2.31840 2.32075 2.32673 2.34715 2.34884 2.35124 2.37200 2.39029 2.46922 2.48665 2.51338 2.53850 2.58199 2.59309 2.59799 2.61555 2.62171 2.63494 2.64527 2.65689 2.70029 2.72658 2.72815 2.73187 2.74282 2.80192 2.83891 2.84785 2.86492 2.87842 2.88492 2.89187 2.90996 2.95048 2.97355 2.99704 3.02289 3.06434 3.10109 3.11278 3.13066 3.15249 3.16377 3.22257 3.25267 3.41235 3.46587 3.62208 3.64880 3.77303 -5.40250705e-01 -2.95635345e-01 -7.78177049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3732 -0.7514 -1.9779 2.5224 -97.1063 -89.8425 -102.8801 -7.1088 -4.6192 -5.3299 -0.4967 6.7672 -6.2704 -7.1088 -4.6192 -5.3299 -396.9804 -602.6666 -385.5088 -143.6480 -240.2427 -135.8944 -162.1487 -230.4939 -121.6678 -21.8980 -4124.2437 -4852.1656 -2458.5120 -1823.5557 -1317.8237 -1732.9460 -1356.9315 -1515.0593 -1638.6845 -1630.8765 -1196.7592 -1240.5426 -538.4849 -456.4007 -701.7031 0 -672.0621396 0. 0. 0. 5.556E-9 6.23E-6 -0.3692984,5.0312198,-4.6619214,-5.2851959,-3.4342625,-3.9626504 C01 [X(C14H15N1O1)] -0.5402507 -0.2956353 -0.778177 -0.000005572 0.000007380 -0.000006328 0.000009618 0.000009713 -0.000003537 -0.000002756 -0.000008523 -0.000009127 -0.000004906 0.000008138 0.000000465 0.000003086 -0.000001576 0.000000418 0.000001703 -0.000003392 -0.000002589 0.000002099 0.000003190 -0.000007794 0.000001408 0.000003626 -0.000011309 0.000001327 0.000003934 -0.000006147 -0.000001140 0.000001471 0.000005005 -0.000000613 0.000002073 0.000000200 -0.000007222 0.000013105 0.000011260 0.000002897 -0.000000347 -0.000004464 0.000013263 0.000016174 -0.000008204 -0.000001134 -0.000007123 0.000002531 -0.000003168 -0.000010568 0.000005682 0.000003336 -0.000023059 0.000007902 -0.000000419 -0.000002805 0.000008756 -0.000010468 0.000005232 -0.000008287 0.000005687 -0.000006414 0.000003913 0.000006869 0.000001200 0.000001999 -0.000003704 -0.000001997 0.000006931 -0.000002931 -0.000003526 0.000008502 -0.000002410 -0.000001813 -0.000002589 0.000000969 -0.000001893 -0.000003205 -0.000000348 0.000000313 -0.000000847 -0.000001529 -0.000002225 0.000006174 0.000001776 0.000001293 -0.000005959 -0.000000189 0.000001282 -0.000001552 -0.000003332 -0.000010568 0.000003264 -0.000002197 0.000007705 0.000008934 198.15589999999995 AuxInfo=1/0/N:1,26,2,6,22,24,3,5,20,21,14,4,19,12,17,30/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31C3C3C3C3C3C3HHHHHCHCHHNHC3C3C3C3HC3HC3HHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s14;s14;s17;s17;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s12;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G89NODES1 G1JESUS Title ES64L-G09RevD.01 UB3LYP def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2SVP 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 0 0 0 0 0 0 0 198.15589999999995 AuxInfo=1/0/N:1,26,2,6,22,24,3,5,20,21,14,4,19,12,17,30/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31C3C3C3C3C3C3HHHHHCHCHHNHC3C3C3C3HC3HC3HHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s14;s14;s17;s17;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s12;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title 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 25 26 27 28 29 30 31 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 14 1 12 12 12 12 1 12 1 12 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 2 1 0 0 0 0 1 0 1 0 1 1 1 0 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/1620725.1.iqtc06.q/Gau-118861.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 19 19 20 20 21 21 22 22 24 24 26 30 2 6 7 3 8 4 9 5 12 6 10 11 13 14 30 15 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 1.4008 1.3992 1.0934 1.3979 1.0936 1.4046 1.0944 1.4026 1.5184 1.3995 1.0921 1.0937 1.1071 1.5406 1.4192 1.0995 1.102 1.4466 1.0155 1.3843 1.4169 1.4147 1.3935 1.0943 1.3983 1.0908 1.4024 1.0941 1.3989 1.0941 1.0927 0.9694 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 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 14 12 12 12 15 15 16 14 14 18 17 17 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 30 14 30 30 15 16 17 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 119.6062 120.168 120.2253 120.1169 120.0445 119.8378 120.599 119.9138 119.4867 118.9524 120.1538 120.8416 120.5225 118.9187 120.5568 120.2023 120.0302 119.7675 108.4947 110.9891 113.2649 107.699 110.5463 105.7047 109.4807 107.8303 113.6088 106.8848 110.5713 108.2005 113.2528 123.3698 113.8623 119.3049 122.8932 117.774 121.0271 118.8405 120.1322 120.5288 120.2621 119.2091 120.8523 119.1352 120.0123 121.2671 118.8179 119.9143 118.547 120.7071 120.7452 108.2528 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|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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 4 4 13 13 13 30 30 30 4 13 14 12 12 15 15 16 16 14 14 18 18 17 17 21 21 17 17 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 6 6 6 6 14 14 14 14 14 14 14 14 14 30 30 30 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 30 13 14 30 1 11 1 11 15 16 17 15 16 17 15 16 17 31 31 31 18 19 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 0.0085 -179.6722 179.7502 0.0695 -0.2225 179.8195 -179.9641 0.0779 0.1602 -179.591 179.8415 0.0903 -0.1131 177.2834 179.6392 -2.9643 -0.1019 -179.5914 -177.4799 3.0306 36.562 -81.5814 159.6992 -146.0914 95.7652 -22.9542 0.2707 -179.7712 179.7518 -0.2901 53.7276 -62.2112 177.8777 -64.8971 179.1642 59.2531 176.9116 60.9729 -58.9383 -65.9239 56.0744 172.3471 71.2165 -72.9019 -165.2259 50.6556 -48.4845 167.3971 162.4529 -19.5123 18.5274 -163.4378 177.5221 -2.3283 -0.6129 179.5367 -177.341 2.6749 0.7222 -179.262 0.1682 -179.9922 -179.9833 -0.1437 -0.3953 179.934 179.5891 -0.0816 0.1803 179.8747 -179.6579 0.0365 -0.067 -179.7612 179.6001 -0.0941 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|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|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 Red2BG is reusing G-inverse. 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. 0.00224 0.00305 0.00474 0.00521 0.00672 0.01255 0.01586 0.01643 0.01798 0.01817 0.01837 0.01839 0.02140 0.02227 0.02270 0.02476 0.02535 0.02570 0.02717 0.02963 0.02982 0.02984 0.03087 0.03175 0.04212 0.04516 0.05230 0.06614 0.07152 0.08553 0.10617 0.10673 0.11178 0.11277 0.11535 0.11598 0.11695 0.11968 0.12054 0.12398 0.12441 0.13265 0.15887 0.16548 0.18260 0.18836 0.19092 0.19176 0.19224 0.19669 0.19893 0.20602 0.21134 0.23064 0.25705 0.27940 0.29445 0.30985 0.31547 0.32960 0.33347 0.34341 0.35322 0.35366 0.35425 0.35537 0.35660 0.35677 0.35783 0.35852 0.36219 0.36324 0.36969 0.37930 0.38403 0.41294 0.41541 0.42399 0.45639 0.45997 0.46591 0.47110 0.47125 0.49226 0.50873 0.51154 0.52010 Angle between quadratic step and forces= 70.02 degrees. 1 2 0.00043295 0.00000011 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64708 2.64405 2.06621 2.64168 2.06652 2.65432 2.06809 2.65055 2.86929 2.64476 2.06382 2.06677 2.09217 2.91138 2.68194 2.07768 2.08239 2.73364 1.91909 2.61602 2.67753 2.67343 2.63341 2.06791 2.64239 2.06133 2.65017 2.06751 2.64347 2.06754 2.06490 1.83186 2.08752 2.09733 2.09833 2.09644 2.09517 2.09156 2.10485 2.09289 2.08544 2.07611 2.09708 2.10908 2.10351 2.07552 2.10411 2.09793 2.09492 2.09034 1.89359 1.93712 1.97685 1.87970 1.92940 1.84490 1.91080 1.88199 1.98285 1.86549 1.92983 1.88845 1.97664 2.15321 1.98727 2.08226 2.14489 2.05554 2.11232 2.07416 2.09670 2.10362 2.09897 2.08059 2.10927 2.07930 2.09461 2.11651 2.07376 2.09290 2.06904 2.10674 2.10740 1.88937 0.00015 -3.13587 3.13723 0.00121 -0.00388 3.13844 -3.14097 0.00136 0.00280 -3.13445 3.13883 0.00158 -0.00197 3.09418 3.13530 -0.05174 -0.00178 -3.13446 -3.09761 0.05289 0.63813 -1.42386 2.78728 -2.54978 1.67142 -0.40063 0.00472 -3.13760 3.13726 -0.00506 0.93772 -1.08579 3.10455 -1.13267 3.12701 1.03416 3.08769 1.06418 -1.02867 -1.15059 0.97868 3.00802 1.24296 -1.27238 -2.88374 0.88411 -0.84621 2.92163 2.83534 -0.34055 0.32336 -2.85253 3.09835 -0.04064 -0.01070 3.13351 -3.09518 0.04669 0.01260 -3.12871 0.00294 -3.14146 -3.14130 -0.00251 -0.00690 3.14044 3.13442 -0.00142 0.00315 3.13941 -3.13562 0.00064 -0.00117 -3.13742 3.13461 -0.00164 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 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0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00001 -0.00004 -0.00004 -0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00002 -0.00006 -0.00007 0.00039 0.00040 0.00037 0.00044 0.00045 0.00042 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00000 -0.00004 -0.00004 0.00005 0.00001 -0.00008 0.00001 -0.00003 -0.00057 -0.00063 -0.00058 0.00010 0.00039 0.00014 0.00043 0.00006 0.00035 -0.00044 -0.00054 -0.00016 -0.00026 -0.00008 -0.00008 0.00001 0.00001 0.00006 0.00003 -0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00001 -0.00004 -0.00004 -0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00001 0.00006 -0.00001 -0.00002 -0.00006 -0.00007 0.00039 0.00040 0.00037 0.00044 0.00045 0.00042 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00000 -0.00004 -0.00004 0.00005 0.00001 -0.00008 0.00001 -0.00003 -0.00057 -0.00063 -0.00058 0.00010 0.00039 0.00014 0.00043 0.00006 0.00035 -0.00044 -0.00054 -0.00016 -0.00026 -0.00008 -0.00008 0.00001 0.00001 0.00006 0.00003 -0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 2.64710 2.64403 2.06621 2.64166 2.06652 2.65434 2.06809 2.65053 2.86931 2.64477 2.06382 2.06677 2.09219 2.91135 2.68190 2.07769 2.08240 2.73362 1.91910 2.61602 2.67752 2.67343 2.63341 2.06791 2.64237 2.06134 2.65016 2.06750 2.64348 2.06753 2.06490 1.83186 2.08752 2.09732 2.09834 2.09644 2.09516 2.09158 2.10485 2.09290 2.08542 2.07610 2.09706 2.10911 2.10352 2.07551 2.10412 2.09792 2.09493 2.09033 1.89353 1.93712 1.97684 1.87972 1.92941 1.84492 1.91081 1.88200 1.98287 1.86541 1.92985 1.88847 1.97659 2.15316 1.98720 2.08229 2.14486 2.05554 2.11233 2.07415 2.09671 2.10363 2.09895 2.08060 2.10927 2.07931 2.09461 2.11650 2.07377 2.09290 2.06904 2.10673 2.10740 1.88939 0.00014 -3.13588 3.13722 0.00120 -0.00388 3.13845 -3.14096 0.00137 0.00280 -3.13446 3.13883 0.00157 -0.00197 3.09424 3.13531 -0.05167 -0.00179 -3.13448 -3.09767 0.05283 0.63852 -1.42346 2.78764 -2.54933 1.67187 -0.40021 0.00473 -3.13759 3.13727 -0.00505 0.93763 -1.08579 3.10451 -1.13270 3.12706 1.03417 3.08761 1.06419 -1.02869 -1.15116 0.97805 3.00744 1.24306 -1.27199 -2.88359 0.88454 -0.84615 2.92198 2.83490 -0.34109 0.32320 -2.85278 3.09826 -0.04071 -0.01069 3.13352 -3.09513 0.04671 0.01257 -3.12878 0.00296 -3.14146 -3.14128 -0.00252 -0.00687 3.14045 3.13448 -0.00139 0.00311 3.13937 -3.13563 0.00064 -0.00116 -3.13742 3.13464 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001823 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.483548e-09 def2SVP (5D, 7F) 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0269907148 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.400774 0.000000 2.425166 1.397918 0.000000 2.815766 2.434352 1.404607 0.000000 2.426227 2.795269 2.418189 1.402611 0.000000 1.399170 2.419998 2.793454 2.433104 1.399548 0.000000 1.093390 2.167264 3.416609 3.909153 3.418015 2.166431 0.000000 2.166084 1.093557 2.161307 3.422703 3.888813 3.412647 2.497757 0.000000 3.416268 2.162806 1.094386 2.164226 3.410045 3.887824 4.319483 2.487781 0.000000 3.418995 3.887353 3.404384 2.154426 1.092128 2.169244 4.324438 4.980877 4.306497 0.000000 2.164596 3.412932 3.887128 3.421079 2.162123 1.093686 2.496927 4.318651 4.981493 2.497792 0.000000 4.333330 3.823027 2.533963 1.518365 2.540940 3.828315 5.426661 4.694100 2.730488 2.732004 4.701618 0.000000 4.811559 4.048180 2.675869 2.144216 3.369337 4.536951 5.884445 4.751085 2.480694 3.682161 5.482905 1.107129 0.000000 5.060253 4.506264 3.276810 2.520866 3.412821 4.608327 6.112636 5.284515 3.302358 3.530747 5.438501 1.540633 2.153228 0.000000 4.897777 4.143887 2.984256 2.711738 3.761658 4.737314 5.893440 4.752761 2.808601 4.144334 5.655378 2.170746 2.508823 1.099460 0.000000 4.984720 4.704619 3.681535 2.754837 3.208354 4.346805 5.986240 5.568595 3.968734 3.145058 5.021750 2.151167 3.054525 1.101951 1.768303 0.000000 6.479251 5.873033 4.571357 3.823373 4.703346 5.978550 7.542488 6.599404 4.400757 4.633118 6.765603 2.500251 2.733972 1.446582 2.102165 2.074291 0.000000 6.909598 6.462994 5.185952 4.219676 4.879046 6.221288 7.978082 7.281327 5.152870 4.578529 6.894676 2.844120 3.211021 2.069747 2.962682 2.339897 1.015538 0.000000 7.247463 6.429157 5.064794 4.577872 5.671931 6.919674 8.310543 7.008829 4.606894 5.721860 7.797420 3.217232 2.943971 2.492383 2.760046 3.362794 1.384340 2.021178 0.000000 8.555556 7.771842 6.389026 5.811661 6.827657 8.138189 9.632515 8.365766 5.928302 6.734626 8.965415 4.354883 4.033102 3.753626 4.151309 4.489491 2.417450 2.531123 1.416888 0.000000 7.051470 6.016826 4.699629 4.615586 5.901858 6.998427 8.064652 6.398451 3.978290 6.200004 7.983214 3.520064 2.948727 2.976207 2.755852 3.998689 2.458657 3.310588 1.414719 2.424280 0.000000 9.508131 8.593701 7.214580 6.819679 7.944442 9.216853 10.570132 9.068023 6.590641 7.938136 10.100876 5.413702 4.871605 4.926602 5.148568 5.761250 3.698018 3.916286 2.446429 1.393542 2.795042 0.000000 8.934913 8.294574 6.925229 6.154542 6.997745 8.357031 10.020208 8.986217 6.608335 6.734086 9.088358 4.659132 4.530741 4.047222 4.648002 4.572549 2.634441 2.317229 2.168147 1.094288 3.415557 2.161124 0.000000 8.193389 7.060054 5.784798 5.843520 7.172818 8.237934 9.177017 7.307748 4.925267 7.496046 9.249493 4.774464 4.027627 4.368556 4.115570 5.391804 3.724922 4.457041 2.442616 2.785736 1.398291 2.408022 3.880023 0.000000 6.180446 5.079679 3.831828 3.976200 5.309818 6.272405 7.153446 5.392521 3.049113 5.769779 7.296199 3.182479 2.666665 2.684851 2.133366 3.700916 2.725591 3.694365 2.178691 3.422046 1.090809 3.885630 4.329016 2.152612 0.000000 9.363750 8.296332 6.971175 6.851232 8.113469 9.278804 10.381538 8.612607 6.178793 8.291309 10.246206 5.606735 4.887221 5.193523 5.152648 6.155591 4.226288 4.717321 2.843082 2.431699 2.437725 1.402408 3.422089 1.398866 3.416254 0.000000 10.510739 9.631904 8.244365 7.780303 8.849098 10.156124 11.582128 10.129173 7.646167 8.759591 11.004740 6.332181 5.814526 5.872343 6.173803 6.639395 4.566215 4.605958 3.430059 2.150250 3.889050 1.094077 2.475565 3.404465 4.979673 2.167641 0.000000 8.292155 7.052771 5.886775 6.194763 7.576060 8.515796 9.210610 7.136639 4.907894 8.031089 9.569404 5.331189 4.510406 5.018785 4.578769 6.057913 4.605388 5.415856 3.425283 3.879762 2.151075 3.404398 4.974044 1.094093 2.457995 2.163420 4.316046 0.000000 10.270187 9.147817 7.855246 7.824139 9.113497 10.250466 11.266681 9.385616 6.998755 9.320840 11.236336 6.620737 5.833335 6.264939 6.174328 7.239251 5.318887 5.791217 3.935778 3.423100 3.428556 2.173886 4.325552 2.171095 4.315964 1.092697 2.507648 2.503121 0.000000 5.079332 4.872281 3.728114 2.453958 2.843836 4.233928 6.144233 5.838412 4.071594 2.482786 4.869670 1.419221 2.083947 2.360385 3.319619 2.587232 2.832926 2.649505 3.678408 4.468233 4.378791 5.629179 4.461394 5.561155 4.321033 6.115653 6.381112 6.273070 7.132494 0.000000 5.085702 4.927983 3.868356 2.672051 2.953561 4.246567 6.115724 5.881579 4.243278 2.613158 4.841635 1.953380 2.305421 3.214432 4.073437 3.504553 3.682279 3.500162 4.334023 5.032916 4.909833 6.072748 5.049894 5.974232 4.846057 6.503317 6.782546 6.623521 7.458154 0.969381 0.000000 1.3995244 0.2356480 0.2118785 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= 10011 NPrTT= 36031 LenC2= 9145 LenP2D= 23793. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 299 RedAO= T EigKep= 2.85D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -672.062139633436 -672.062139633 1 0.0000 6.645730208156e+02 -3.558072383631e+03 1.221763907504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2027665137. IVT= 320697 IEndB= 320697 NGot= 3221225472 MDV= 1209337426 LenX= 1209337426 LenY= 1209237760 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= 44850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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-07 RMS, and 1.0D-06 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= 3221224560 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2027357584. 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= 44850 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.87D-12 1.04D-08 XBig12= 4.92D+02 8.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.87D-12 1.04D-08 XBig12= 7.21D+01 8.12D-01. 93 vectors produced by pass 2 Test12= 2.87D-12 1.04D-08 XBig12= 4.40D-01 4.35D-02. 93 vectors produced by pass 3 Test12= 2.87D-12 1.04D-08 XBig12= 1.45D-03 3.40D-03. 91 vectors produced by pass 4 Test12= 2.87D-12 1.04D-08 XBig12= 2.17D-06 8.95D-05. 33 vectors produced by pass 5 Test12= 2.87D-12 1.04D-08 XBig12= 1.86D-09 2.15D-06. 3 vectors produced by pass 6 Test12= 2.87D-12 1.04D-08 XBig12= 1.72D-12 8.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.536 16.356 257.919 35.206 35.795 131.640 313.021 5.985 284.301 29.946 33.991 142.800 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 C C C C C C H H H H H C H C H H N H C C C C H C H C H H H O H 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 1 14 1 13 13 13 13 1 13 1 13 1 1 1 17 1 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 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