Orca 6.0.1 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 0 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 C H C H H C C C C H C H C H H C C C C H H C H H C H H H H H H O H O H N C H H H C H H H H 1 2 1 2 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 2 1 2 2 1 2 2 2 2 2 2 3 2 3 2 4 1 2 2 2 1 2 2 2 2 238.17669999999998 AuxInfo=1/0/N:37,41,25,19,22,7,8,9,11,17,18,3,6,13,1,16,36,34,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.4/rA:45nCHCHHC3C3C3C3HC3HC3HHCCCCHHCHHCHHHHHHOHOHN4CHHHCHHHH/rB:s1;s1;s3;s3;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s1;s16;s16;s17;s17;s17;s18;s18;s18;s19s22;s19;s19;s22;s22;s25;s25;s16;s32;s13;s34;s3;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:.3937,-.6196,-.4343;.5349,-.8626,-1.4909;.9742,-1.7669,.3994;.9448,-1.5336,1.4614;.4008,-2.6801,.2384;-1.1045,-.5595,-.2028;-1.6687,-.5825,1.0739;-1.9662,-.487,-1.2925;-3.0383,-.5224,1.2585;-1.0413,-.6443,1.9557;-3.3412,-.422,-1.1266;-1.5604,-.4753,-2.2986;-3.8836,-.438,.1548;-3.4713,-.5407,2.2505;-3.9908,-.363,-1.9935;1.1179,.7366,-.2311;.5572,1.7839,-1.1943;1.077,1.2647,1.2042;1.2601,3.1359,-1.0605;-.5049,1.9118,-.9748;.6357,1.4045,-2.2168;1.7839,2.6155,1.3444;.0312,1.3842,1.4934;1.5255,.5388,1.8891;1.2034,3.6461,.378;.7934,3.8507,-1.7404;2.3056,3.0633,-1.3879;1.6923,2.9628,2.3752;2.8599,2.5021,1.1639;1.7386,4.5933,.4682;.1605,3.8435,.6478;2.4983,.4498,-.5988;2.9962,1.27,-.6238;-5.2153,-.3801,.3946;-5.7033,-.3271,-.4309;2.4102,-2.0793,.0696;3.0846,-2.7895,1.186;2.5644,-3.7279,1.3738;4.1182,-2.9882,.9099;3.0524,-2.1635,2.0753;2.5431,-2.8322,-1.2059;2.0881,-2.2597,-2.009;3.6003,-2.9787,-1.4186;2.0469,-3.7956,-1.0986;2.8437,-1.1494,-.0758; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1217 RIJ-COSX (HFX calculated with COS-X)) on IntName desven_bare_1 HFTyp RHF Charge 1 Mult 1 NEL 144 Dim 953 ENuc 1568.8565340503 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1217 RIJ-COSX (HFX calculated with COS-X)) on IntName desven_bare_1 HFTyp RHF Charge 1 Mult 1 NEL 144 Dim 953 ENuc 1568.5998013304 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 8 1 8 1 7 6 1 1 1 6 1 1 1 1 238.17669999999998 AuxInfo=1/0/N:37,41,25,19,22,7,8,9,11,17,18,3,6,13,1,16,36,34,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.4/rA:45nCHCHHC3C3C3C3HC3HC3HHCCCCHHCHHCHHHHHHOHOHN4CHHHCHHHH/rB:s1;s1;s3;s3;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s1;s16;s16;s17;s17;s17;s18;s18;s18;s19s22;s19;s19;s22;s22;s25;s25;s16;s32;s13;s34;s3;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:.3937,-.6196,-.4343;.5349,-.8626,-1.4909;.9742,-1.7669,.3994;.9448,-1.5336,1.4614;.4008,-2.6801,.2384;-1.1045,-.5595,-.2028;-1.6687,-.5825,1.0739;-1.9662,-.487,-1.2925;-3.0383,-.5224,1.2585;-1.0413,-.6443,1.9557;-3.3412,-.422,-1.1266;-1.5604,-.4753,-2.2986;-3.8836,-.438,.1548;-3.4713,-.5407,2.2505;-3.9908,-.363,-1.9935;1.1179,.7366,-.2311;.5572,1.7839,-1.1943;1.077,1.2647,1.2042;1.2601,3.1359,-1.0605;-.5049,1.9118,-.9748;.6357,1.4045,-2.2168;1.7839,2.6155,1.3444;.0312,1.3842,1.4934;1.5255,.5388,1.8891;1.2034,3.6461,.378;.7934,3.8507,-1.7404;2.3056,3.0633,-1.3879;1.6923,2.9628,2.3752;2.8599,2.5021,1.1639;1.7386,4.5933,.4682;.1605,3.8435,.6478;2.4983,.4498,-.5988;2.9962,1.27,-.6238;-5.2153,-.3801,.3946;-5.7033,-.3271,-.4309;2.4102,-2.0793,.0696;3.0846,-2.7895,1.186;2.5644,-3.7279,1.3738;4.1182,-2.9882,.9099;3.0524,-2.1635,2.0753;2.5431,-2.8322,-1.2059;2.0881,-2.2597,-2.009;3.6003,-2.9787,-1.4186;2.0469,-3.7956,-1.0986;2.8437,-1.1494,-.0758; 1 1 wB97X-D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 3200 pal nprocs 8 chelpg grid 0.1 rmax 3.0 geom Calc_Hess true elprop Dipole true Quadrupole true Polar 1 238.17669999999998 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44 36 37 36 38 36 39 40 41 40 42 40 43 -0.096295619 -831.079842763494 19.421166746 -16.630140628 2.791026118 0.884115955 -2.899776654 -2.015660698 0.399548648 -0.756129098 -0.356580451 SCF 3.461194080 8.797656190 3154.051473000 -3207.644404215 -53.592931215 1875.111312066 -1938.127106378 -63.015794312 554.480196485 -631.041218638 -76.561022153 30.202529326 -42.275895442 -12.073366116 7.293860041 -0.074510691 7.219349350 -6.781489608 6.319430825 -0.462058783 298.15 1.00 264.39 -831.07984276 0.40978649 0.01598526 0.00141627 0.00141627 -830.65123848 0.01881780 0.40978649 0.42860429 -830.65123848 0.00094421 -830.65029427 0.00000000 0.02737384 0.01608471 0.02024821 0.06370676