| Startfile from command line: tc.in
| ***********************************************************
| * TeraChem v1.9-2023.09-dev *
| * Development Version *
| * Chemistry at the Speed of Graphics! *
| ***********************************************************
| * This program may only be used in connection with *
| * a valid license from PetaChem, LLC. Use of this program *
| * or results thereof indicates acceptance of all terms *
| * and conditions stated in the license and that a valid *
| * license agreement between the user and PetaChem, LLC *
| * exists. PetaChem, LLC does not warrant the correctness *
| * of results or their suitability for any purpose. *
| * Please email bugs, suggestions, and comments to *
| * help@petachem.com *
| * *
| ***********************************************************
| ***********************************************************
| * Compiled by root Fri Sep 8 05:34:30 UTC 2023 *
| * Supported architecture SMs: 86 *
| * Build cuda_11.8.r11.8/compiler.31833905_0 *
| * Git Version: 2407d3d72955905cdd9c0dae51e9322b8c05fd4c *
| ***********************************************************
| Job started Wed Jul 10 01:29:43 2024
| On 15c54af37440 (available memory: 30131 MB)
| ######################################### RUNTIME INFO ##########################################
| terachem tc.in
| NVRM version: NVIDIA UNIX x86_64 Kernel Module 550.90.07 Fri May 31 09:35:42 UTC 2024
| GCC version: gcc version 11.4.0 (Ubuntu 11.4.0-1ubuntu1~22.04)
| linux-vdso.so.1 (0x00007ffc671e3000)
| libcurl.so.4 => /usr/lib/x86_64-linux-gnu/libcurl.so.4 (0x00007f57c68cc000)
| libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x00007f57c68b0000)
| libmpi.so.12 => /opt/terachem/lib/libmpi.so.12 (0x00007f57c5000000)
| libdftbplus.so => /opt/terachem/lib/libdftbplus.so (0x00007f57c4cc8000)
| libfsockets.so => /opt/terachem/lib/libfsockets.so (0x00007f57c68a7000)
| libxmlf90.so => /opt/terachem/lib/libxmlf90.so (0x00007f57c6880000)
| libthcbox.so.1 => /opt/terachem/lib/libthcbox.so.1 (0x00007f57c43c4000)
| libOpenMM.so => /opt/terachem/lib/libOpenMM.so (0x00007f57c3f6a000)
| libnvToolsExt.so.1 => /opt/terachem/lib/libnvToolsExt.so.1 (0x00007f57c3c00000)
| libgpubox.so.1 => /opt/terachem/lib/libgpubox.so.1 (0x00007f57c6875000)
| libtensorbox.so.1 => /opt/terachem/lib/libtensorbox.so.1 (0x00007f57c6858000)
| libiobox.so.1 => /opt/terachem/lib/libiobox.so.1 (0x00007f57c6852000)
| libintbox.so.1 => /opt/terachem/lib/libintbox.so.1 (0x00007f57afe25000)
| libsqmbox.so.1 => /opt/terachem/lib/libsqmbox.so.1 (0x00007f57afa86000)
| libgridbox.so.1 => /opt/terachem/lib/libgridbox.so.1 (0x00007f57af75e000)
| libdftbox.so.1 => /opt/terachem/lib/libdftbox.so.1 (0x00007f57c3e7b000)
| libcibox.so.1 => /opt/terachem/lib/libcibox.so.1 (0x00007f57af4ed000)
| libccbox.so.1 => /opt/terachem/lib/libccbox.so.1 (0x00007f57af160000)
| libsimbox.so.1 => /opt/terachem/lib/libsimbox.so.1 (0x00007f57c3e5e000)
| liboptbox.so.1 => /opt/terachem/lib/liboptbox.so.1 (0x00007f57c3e29000)
| libprotobuf.so.25 => /opt/terachem/lib/libprotobuf.so.25 (0x00007f57aecf7000)
| libcommbox.so.1 => /opt/terachem/lib/libcommbox.so.1 (0x00007f57aec97000)
| libssl.so.3 => /usr/lib/x86_64-linux-gnu/libssl.so.3 (0x00007f57aebf3000)
| libcrypto.so.3 => /usr/lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007f57ae7b1000)
| libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f57acc06000)
| libcudart.so.11.0 => /opt/terachem/lib/libcudart.so.11.0 (0x00007f57ac800000)
| libcublas.so.11 => /opt/terachem/lib/libcublas.so.11 (0x00007f57a6a00000)
| libcufft.so.10 => /opt/terachem/lib/libcufft.so.10 (0x00007f5795a00000)
| libcusparse.so.11 => /opt/terachem/lib/libcusparse.so.11 (0x00007f5784c00000)
| libcusolver.so.11 => /opt/terachem/lib/libcusolver.so.11 (0x00007f5772800000)
| libcublasLt.so.11 => /opt/terachem/lib/libcublasLt.so.11 (0x00007f574e200000)
| libimf.so => /opt/terachem/lib/libimf.so (0x00007f574da00000)
| libsvml.so => /opt/terachem/lib/libsvml.so (0x00007f574ba00000)
| libirng.so => /opt/terachem/lib/libirng.so (0x00007f574b600000)
| libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f574b3d6000)
| libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007f57ac719000)
| libiomp5.so => /opt/terachem/lib/libiomp5.so (0x00007f574ae00000)
| libcilkrts.so.5 => /opt/terachem/lib/libcilkrts.so.5 (0x00007f574aa00000)
| libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f57acb42000)
| libintlc.so.5 => /opt/terachem/lib/libintlc.so.5 (0x00007f574a600000)
| libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007f574a3d8000)
| /lib64/ld-linux-x86-64.so.2 (0x00007f57c6978000)
| libnghttp2.so.14 => /usr/lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007f57acb18000)
| libidn2.so.0 => /usr/lib/x86_64-linux-gnu/libidn2.so.0 (0x00007f57acaf7000)
| librtmp.so.1 => /usr/lib/x86_64-linux-gnu/librtmp.so.1 (0x00007f57c3e0a000)
| libssh.so.4 => /usr/lib/x86_64-linux-gnu/libssh.so.4 (0x00007f57ac6ac000)
| libpsl.so.5 => /usr/lib/x86_64-linux-gnu/libpsl.so.5 (0x00007f57c6838000)
| libgssapi_krb5.so.2 => /usr/lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007f57a69ac000)
| libldap-2.5.so.0 => /usr/lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x00007f57a694d000)
| liblber-2.5.so.0 => /usr/lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x00007f57acae6000)
| libzstd.so.1 => /usr/lib/x86_64-linux-gnu/libzstd.so.1 (0x00007f5795931000)
| libbrotlidec.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x00007f57acad8000)
| librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x00007f57acad3000)
| libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x00007f57acace000)
| libifport.so.5 => /opt/terachem/lib/libifport.so.5 (0x00007f574a000000)
| libifcoremt.so.5 => /opt/terachem/lib/libifcoremt.so.5 (0x00007f574b240000)
| libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f57acac9000)
| libunistring.so.2 => /usr/lib/x86_64-linux-gnu/libunistring.so.2 (0x00007f574ac56000)
| libgnutls.so.30 => /usr/lib/x86_64-linux-gnu/libgnutls.so.30 (0x00007f5749e15000)
| libhogweed.so.6 => /usr/lib/x86_64-linux-gnu/libhogweed.so.6 (0x00007f57ac664000)
| libnettle.so.8 => /usr/lib/x86_64-linux-gnu/libnettle.so.8 (0x00007f57a6907000)
| libgmp.so.10 => /usr/lib/x86_64-linux-gnu/libgmp.so.10 (0x00007f5784b7e000)
| libkrb5.so.3 => /usr/lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007f574e135000)
| libk5crypto.so.3 => /usr/lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007f5795902000)
| libcom_err.so.2 => /usr/lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007f57acac3000)
| libkrb5support.so.0 => /usr/lib/x86_64-linux-gnu/libkrb5support.so.0 (0x00007f57acab5000)
| libsasl2.so.2 => /usr/lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007f57a68ec000)
| libbrotlicommon.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007f5784b5b000)
| libp11-kit.so.0 => /usr/lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007f574a8c5000)
| libtasn1.so.6 => /usr/lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007f5784b43000)
| libkeyutils.so.1 => /usr/lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007f57acaae000)
| libresolv.so.2 => /usr/lib/x86_64-linux-gnu/libresolv.so.2 (0x00007f5784b2f000)
| libffi.so.8 => /usr/lib/x86_64-linux-gnu/libffi.so.8 (0x00007f57a68df000)
| #################################################################################################
| Checking Amazon Cloud instance ID... Not found
| Cannot find license.dat file /opt/terachem/license.dat
| TRYING THE NETWORK LICENSE...
| Connecting to license server '54.208.252.40' port '8877'...
| Connected!
| Checking your license...
| **************************************************************
| Greetings, Martinez Group! You have 1000 licenses in total
| IN USE: 35
| AVAILABLE: 965
| **************************************************************
-----------------------------------
Processed Input file:
run gradient
coordinates geometry.xyz
charge -1
spinmult 1
method uwb97xd3
basis def2-svpd
purify no
pcm cosmo
epsilon 7.58
-----------------------------------
Jobname: geometry
Scratch data will be generated
Scratch directory: ./scr.geometry
| Random number seed: 1930151181
XYZ coordinates geometry.xyz
Molden File Output: ./scr.geometry/geometry.molden
Using basis set: def2-svpd
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is 0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: wb97xd3
Method: wB97X-D3
wB97X-D3 exchange/correlation functional: 1.0
Full range Hartree-Fock exchange: 0.195728
LR Hartree-Fock exchange: 0.804272
Range Correction Scaling: 0.250 a.u.
Wavefunction: UNRESTRICTED
DFT-D code reimplemented following the
code by S.Grimme, University Bonn
based on DFTD3 V3.2 Rev 0
Please cite DFT-D3 work done with this code as:
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
J. Chem. Phys. 132 (2010), 154104
If used with BJ-damping cite also
S. Grimme, S. Ehrlich and L. Goerigk,
J. Comput. Chem. 32 (2011), 1456-1465
For DFT-D2 the reference is
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap
********************************************
**** SINGLE POINT GRADIENT CALCULATIONS ****
********************************************
SCF: Initial guess is taken from previous step
COSMO model for polarizable continuum model enabled
Starting TensorBox...
| TeraChem will select linear algebra engine
| Using cuSolver for matrix diagonalization
| using 1 out of 1 CUDA devices
| Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU, 3897MB, CC 8.6 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 8002.50 MegaWords
| GPU Memory Available: 231.22 MegaWords
| Maximum recommended basis set size: 5100 basis functions
| (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory
************************************* WARNING *************************************
37 out of 799 eigenvalues of the overlap matrix are smaller than xtol = 1.0e-04
and will be flushed to zero. In many cases this is caused by bad geometry of the
molecule, Cartesian basis sets, or the use of diffuse basis functions.
Try using a spherical basis representation 'sphericalbasis yes'. If the SCF procedure does not
converge, increase the threshold by setting 'xtol' to 1.0e-03 or 1.0e-02 and/or
decrease the coulomb and exchange integral screening thresholds 'threall'
up to 1.0e-12 or 1.0e-13. In addition, you can try to loosen the the WF
convergence threshold, perform several geometry optimization steps, and run the
calculations again with the new geometry. You can also try to switch to double
precision instead of mixed (default) or single precision.
***********************************************************************************
Basis set: def2-svpd
Total atoms: 39
Total charge: -1
Total electrons: 240 (120-alpha, 120-beta)
Number electrons modeled by ECPs: 0
Total orbitals: 799
Total AO shells: 297 (142 S-shells; 91 P-shells; 64 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 3272.192576111733 a.u.
DFTD Energy: -0.0174733 hartree
************************************* WARNING *************************************
37 out of 799 eigenvalues of the overlap matrix are smaller than xtol = 1.0e-04
and will be flushed to zero. In many cases this is caused by bad geometry of the
molecule, Cartesian basis sets, or the use of diffuse basis functions.
Try using a spherical basis representation 'sphericalbasis yes'. If the SCF procedure does not
converge, increase the threshold by setting 'xtol' to 1.0e-03 or 1.0e-02 and/or
decrease the coulomb and exchange integral screening thresholds 'threall'
up to 1.0e-12 or 1.0e-13. In addition, you can try to loosen the the WF
convergence threshold, perform several geometry optimization steps, and run the
calculations again with the new geometry. You can also try to switch to double
precision instead of mixed (default) or single precision.
***********************************************************************************
Setting up the DFT grid...
| time to set the grid = 0.03 s
DFT grid points: 39181 (1004 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.07 s
DFT grid points: 110739 (2839 points/atom)
=COSMO= Number of H atoms in QM atoms:7
=COSMO= Number of Heavy atoms in QM atoms:32
=COSMO= size of A matrix:38931488 bytes
=COSMO= ++++++++++++++++++++++++++++++ COSMO parameters ++++++++++++++++++++++++++++++
=COSMO= I. Cavity Information:
=COSMO= SAS(Solvent accessible surface) initialization finished
=COSMO= Time for initializing Molecular Surface:0.00178000 (sec)
=COSMO= Time for initializing cosmo calculation:0.02837000 (sec)
=COSMO= Cavity effective radius(Angstrom) (r_solv+r_vdw-dsc) was written into ./scr.geometry/ratom.txt
=COSMO= Solvent Dielectric Constant:7.580000
=COSMO= Cosmo Solvent radius:0.000000
=COSMO= Cosmo charge scaling method:0
=COSMO= Cavity built with Lebedev Grid
=COSMO= Grid points/QM Hydrogen: 110
=COSMO= Grid points/QM Heavy atom: 110
=COSMO= Herbert Switching-Gaussian method turned on
=COSMO= After removing points inside of SAS:
=COSMO= Total number of segments on molecular surface:2206
=COSMO= Number of segments belonging to QM atoms:2206
=COSMO= Total surface area of cavity: 429.0066(Angstrom^2)
=COSMO= Total volume of cavity: 258.1756 (Angstrom^3)
=COSMO= II. COSMO integral options:
=COSMO= Building COSMO c vector with original algorithm
=COSMO= COSMO one-electron integral threshold: 1e-12
=COSMO= III. Linear solver options:
=COSMO= Initialize COSMO for A matrix in full storage form
=COSMO= CG preconditioner:Jacobi
=COSMO= Tight CG convergence threshold:1e-06
=COSMO= CG dynamic threshold: on
=COSMO= Adjust CG convergence threshold dynamically
=COSMO= IV. PCM field read/write options:
=COSMO= PCM field is not written to files
=COSMO= No PCM field file is read in
=COSMO= ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
*** Start SCF Iterations ***
Iter DIIS Error Energy change Electrons XC Energy Energy E_PCM Time(s)
-------------------------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 1.00e+00
| >>> SWITCHING TO GRID 1 <<<
| 1 0.2124824652 -2025.0031909676 240.0022631143 -167.4559502310 -2025.0031909676 -0.0784900006 4.84
Rotate HOMO and LUMO by 45.000000 degrees
| THRESPDP set to 7.09e-04
| >>> SWITCHING TO GRID 0 <<<
| 2 0.0782452651 -6.5129061908 239.9843315665 -171.1110741576 -2031.5160971583 -0.1165767126 11.88
| 3 0.0487052084 -1.4085986308 239.9823899953 -171.3311188130 -2032.9246957891 -0.0754198071 9.70
| 4 0.0199188438 -0.2900805262 239.9828197914 -170.2418032845 -2033.2147763154 -0.0615010422 7.48
| 5 0.0031429359 -0.0295345204 239.9825690877 -170.5636576741 -2033.2443108357 -0.0652842209 6.44
| >>> SWITCHING TO GRID 1 <<<
| 6 0.0028183286 -0.0002879022 240.0022692693 -170.5987523536 -2033.2445987380 -0.0649357557 8.02
| 7 0.0006657446 -0.0008249842 240.0022850580 -170.5741852718 -2033.2454237221 -0.0650772410 7.81
| 8 0.0009370480 -0.0001951782 240.0022949127 -170.5743587186 -2033.2456189003 -0.0653163291 7.76
| 9 0.0002150499 -0.0000442887 240.0022985806 -170.5740627901 -2033.2456631891 -0.0652828953 13.51
| 10 0.0001170891 -0.0000046985 240.0022978409 -170.5734136154 -2033.2456678876 -0.0652972101 7.65
| 11 0.0001673338 -0.0000013143 240.0022984712 -170.5739268358 -2033.2456692018 -0.0653088225 7.73
| 12 0.0002687635 +0.0000032707 240.0022986314 -170.5737944846 -2033.2456659311 -0.0653119737 7.65
| 13 0.0001951886 -0.0000038699 240.0022985027 -170.5738379630 -2033.2456698010 -0.0653114589 7.74
| 14 0.0002091970 -0.0000071368 240.0022987536 -170.5738202524 -2033.2456769378 -0.0653160864 7.83
| 15 0.0001526071 -0.0000025802 240.0022987292 -170.5737941187 -2033.2456795180 -0.0653132688 7.72
| 16 0.0001518863 -0.0000061286 240.0022985495 -170.5738993649 -2033.2456856465 -0.0653186541 7.96
| 17 0.0013667524 +0.0000337653 240.0022965285 -170.5738087336 -2033.2456518812 -0.0653157336 13.58
| 18 0.0008681336 -0.0000136871 240.0022985420 -170.5738113139 -2033.2456655684 -0.0653178687 8.41
| 19 0.0007375944 -0.0000055213 240.0022985030 -170.5738241546 -2033.2456710897 -0.0653177975 7.66
| 20 0.0006379514 -0.0000048263 240.0022984454 -170.5737871069 -2033.2456759160 -0.0653179723 8.06
| 21 0.0006104037 -0.0000028821 240.0022981944 -170.5738012170 -2033.2456787981 -0.0653166722 8.80
| 22 0.0009287480 +0.0000139232 240.0022983413 -170.5737835856 -2033.2456648749 -0.0653165688 15.39
| 23 0.0009219943 -0.0000002576 240.0022982674 -170.5738124497 -2033.2456651325 -0.0653166336 14.65
| 24 0.0007345711 -0.0000028828 240.0022983531 -170.5737907652 -2033.2456680154 -0.0653161106 8.36
| 25 0.0005769345 -0.0000038858 240.0022984038 -170.5738329583 -2033.2456719012 -0.0653163793 8.15
| 26 0.0006790814 +0.0000054160 240.0022984818 -170.5738410899 -2033.2456664853 -0.0653157348 8.25
| 27 0.0005331342 -0.0000050825 240.0022984663 -170.5738644030 -2033.2456715677 -0.0653166606 8.30
| 28 0.0007463772 +0.0000074048 240.0022967853 -170.5738240162 -2033.2456641629 -0.0653140981 8.99
| 29 0.0006126829 -0.0000035579 240.0022968211 -170.5738514935 -2033.2456677208 -0.0653156963 7.97
| 30 0.0007195372 +0.0000085736 240.0022970162 -170.5738313797 -2033.2456591472 -0.0653165778 7.96
| 31 0.0016341527 +0.0000192631 240.0022969796 -170.5738283616 -2033.2456398841 -0.0653169204 14.71
| 32 0.0017709699 -0.0000014400 240.0022966182 -170.5737585845 -2033.2456413241 -0.0653150774 8.41
| 33 0.0019215581 +0.0000090283 240.0022963344 -170.5738051157 -2033.2456322958 -0.0653163639 8.79
| 34 0.0020001474 +0.0000025398 240.0022963484 -170.5738979318 -2033.2456297560 -0.0653163029 7.95
| 35 0.0020483155 +0.0000021696 240.0022966230 -170.5738699621 -2033.2456275864 -0.0653166450 8.35
| 36 0.0020651415 +0.0000000391 240.0022966882 -170.5738026204 -2033.2456275474 -0.0653145887 8.51
| 37 0.0020979070 -0.0000038403 240.0022971872 -170.5738296367 -2033.2456313876 -0.0653163413 8.12
| 38 0.0021616833 +0.0000063941 240.0022971708 -170.5737562468 -2033.2456249935 -0.0653150898 7.95
| 39 0.0017288319 -0.0000145624 240.0022972140 -170.5738574833 -2033.2456395559 -0.0653174385 13.59
| 40 0.0017940384 +0.0000016760 240.0022974288 -170.5738874274 -2033.2456378799 -0.0653167111 7.60
| 41 0.0015478028 -0.0000049032 240.0022969510 -170.5736644137 -2033.2456427831 -0.0653150601 8.19
| 42 0.0017371097 -0.0000050555 240.0022963592 -170.5738396939 -2033.2456478386 -0.0653214213 8.04
| 43 0.0017942653 +0.0000092179 240.0022960670 -170.5736654335 -2033.2456386206 -0.0653103241 7.89
| 44 0.0017392327 +0.0000020119 240.0022959962 -170.5739279593 -2033.2456366087 -0.0653132733 7.37
| 45 0.0017548936 +0.0000013347 240.0022960407 -170.5737490102 -2033.2456352740 -0.0653135194 7.56
| 46 0.0016857588 -0.0000014118 240.0022960460 -170.5737903932 -2033.2456366858 -0.0653119799 7.61
| 47 0.0019168361 +0.0000060095 240.0022962849 -170.5737806410 -2033.2456306764 -0.0653128878 13.53
| 48 0.0018588304 +0.0000008420 240.0022961031 -170.5738377558 -2033.2456298344 -0.0653105226 7.61
| 49 0.0018908986 -0.0000003283 240.0022961236 -170.5738286553 -2033.2456301627 -0.0653182532 7.91
| 50 0.0023018921 +0.0000361433 240.0022956341 -170.5738472414 -2033.2455940194 -0.0653108386 8.37
| 51 0.0028325966 +0.0000063252 240.0022958605 -170.5737937496 -2033.2455876942 -0.0653164644 13.58
| 52 0.0028991994 -0.0000000603 240.0022950368 -170.5738645068 -2033.2455877545 -0.0653165826 13.59
| 53 0.0033917139 +0.0000221950 240.0022946964 -170.5738896771 -2033.2455655594 -0.0653162670 13.66
| 54 0.0033464005 +0.0000023255 240.0022950270 -170.5737828072 -2033.2455632340 -0.0653120631 13.65
| 55 0.0034088156 +0.0000028382 240.0022949853 -170.5736371788 -2033.2455603958 -0.0653130904 13.68
| 56 0.0033880808 -0.0000012822 240.0022950494 -170.5736530568 -2033.2455616780 -0.0653133406 13.66
| 57 0.0032459989 -0.0000170301 240.0022952270 -170.5734734968 -2033.2455787081 -0.0653120787 13.65
| 58 0.0033545712 +0.0000072697 240.0022950744 -170.5737858401 -2033.2455714384 -0.0653165873 13.68
| 59 0.0034738923 +0.0000076843 240.0022950317 -170.5737587232 -2033.2455637541 -0.0653144336 13.66
| 60 0.0037517031 +0.0000146575 240.0022949508 -170.5737580503 -2033.2455490966 -0.0653164982 13.76
| THRESPDP set to 4.27e-02
| 61 0.0003670269 -0.0001457784 240.0022962074 -170.5740823646 -2033.2456948750 -0.0653129084 6.82
| 62 0.0001840202 -0.0000124096 240.0022959975 -170.5737281852 -2033.2457072846 -0.0653266083 5.52
| 63 0.0001273403 +0.0000071694 240.0022958266 -170.5743164117 -2033.2457001152 -0.0653142872 5.47
| 64 0.0002030431 +0.0000050527 240.0022957941 -170.5738162565 -2033.2456950625 -0.0653167365 5.22
| 65 0.0002780576 +0.0000052066 240.0022963090 -170.5737672760 -2033.2456898559 -0.0653163839 5.30
| THRESPDP set to 7.05e-04
| 66 0.0004099758 +0.0000200273 240.0022988115 -170.5737738134 -2033.2456698286 -0.0653170176 13.47
| 67 0.0004460094 -0.0000065650 240.0022985618 -170.5737786116 -2033.2456763936 -0.0653170766 7.72
| 68 0.0004876391 -0.0000078305 240.0022983761 -170.5738545771 -2033.2456842241 -0.0653182940 7.71
| 69 0.0005956941 -0.0000025991 240.0022984548 -170.5738306824 -2033.2456868233 -0.0653166687 7.33
| 70 0.0002841792 +0.0000128185 240.0022984452 -170.5738494076 -2033.2456740048 -0.0653166512 13.51
| 71 0.0002266993 -0.0000062203 240.0022987382 -170.5738341871 -2033.2456802251 -0.0653169666 7.71
| 72 0.0002258887 -0.0000058018 240.0022988062 -170.5738439342 -2033.2456860269 -0.0653165282 7.45
| 73 0.0002133562 +0.0000057824 240.0022988061 -170.5738470717 -2033.2456802445 -0.0653166924 7.21
| 74 0.0002579012 +0.0000055282 240.0022988075 -170.5738414155 -2033.2456747164 -0.0653167394 13.50
| 75 0.0002046821 -0.0000052807 240.0022987241 -170.5738328483 -2033.2456799971 -0.0653168618 7.66
| 76 0.0003263569 +0.0000010003 240.0022984606 -170.5738263979 -2033.2456789968 -0.0653158275 8.18
| 77 0.0004295936 +0.0000007609 240.0022985093 -170.5738663043 -2033.2456782359 -0.0653164871 7.22
| 78 0.0007753157 +0.0000100548 240.0022985674 -170.5738435569 -2033.2456681811 -0.0653165001 13.48
| 79 0.0007659692 -0.0000000796 240.0022985313 -170.5738519694 -2033.2456682607 -0.0653166026 13.48
| 80 0.0006019526 -0.0000067401 240.0022985400 -170.5738666789 -2033.2456750008 -0.0653170945 7.44
| 81 0.0006861722 +0.0000040624 240.0022984655 -170.5738469146 -2033.2456709384 -0.0653169847 7.24
| 82 0.0008268011 +0.0000038244 240.0022984533 -170.5738627472 -2033.2456671141 -0.0653167616 13.51
| 83 0.0007546471 -0.0000033956 240.0022984163 -170.5738437445 -2033.2456705097 -0.0653169122 7.20
| 84 0.0008590172 +0.0000043458 240.0022985210 -170.5738421150 -2033.2456661639 -0.0653166190 13.51
| 85 0.0008595274 -0.0000024787 240.0022982865 -170.5738094062 -2033.2456686425 -0.0653160392 7.39
| 86 0.0007344450 -0.0000059232 240.0022982206 -170.5738541679 -2033.2456745657 -0.0653159597 7.41
| 87 0.0006862546 -0.0000065441 240.0022981143 -170.5737708967 -2033.2456811098 -0.0653155305 7.35
| 88 0.0006542696 +0.0000032656 240.0022980189 -170.5738564900 -2033.2456778442 -0.0653131425 7.71
| 89 0.0006574999 -0.0000046895 240.0022979298 -170.5738362063 -2033.2456825338 -0.0653158159 7.46
| 90 0.0007496833 +0.0000015357 240.0022978913 -170.5738082852 -2033.2456809981 -0.0653150699 7.21
| 91 0.0008772891 +0.0000151657 240.0022978657 -170.5738185530 -2033.2456658324 -0.0653149674 13.49
| 92 0.0008182025 +0.0000022474 240.0022978698 -170.5736894614 -2033.2456635850 -0.0653139062 7.70
| 93 0.0007495725 -0.0000018515 240.0022979748 -170.5738456208 -2033.2456654365 -0.0653138570 7.60
| 94 0.0006790543 -0.0000057223 240.0022978449 -170.5737503189 -2033.2456711588 -0.0653141158 7.63
| 95 0.0006166209 -0.0000051394 240.0022963099 -170.5737807957 -2033.2456762982 -0.0653158030 7.65
| 96 0.0006720018 +0.0000026309 240.0022962074 -170.5738585712 -2033.2456736673 -0.0653141261 7.97
| 97 0.0007685339 -0.0000001324 240.0022960622 -170.5738294195 -2033.2456737997 -0.0653160922 8.00
| 98 0.0007935668 +0.0000036180 240.0022963237 -170.5737984570 -2033.2456701816 -0.0653143700 7.77
| 99 0.0016846788 +0.0000253947 240.0022962728 -170.5737976852 -2033.2456447870 -0.0653150537 13.54
| 100 0.0016776373 +0.0000008299 240.0022962333 -170.5738192787 -2033.2456439571 -0.0653145688 7.69
| 101 0.0019332034 +0.0000120141 240.0022957965 -170.5738005755 -2033.2456319430 -0.0653156060 8.22
Reached max number of SCF iterations (maxit = 100)
SCF did not converge
Try to decrease the coulomb and exchange integral screening thresholds by setting
'threall' to 1.0e-12 or even 1.0e-13. If it does not help, try pure double precision
instead of mixed (default) or single precision
Also try 'scf diis+a' convergence algorithm if you're using the default.
Writing out molden info
terachem[0x620360]
terachem[0x609eee]
terachem[0x6d2d6a]
terachem[0x6e74a9]
/usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f649d601d90]
/usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f649d601e40]
terachem[0x43d325]
-------------------------------------------------------------------------------------------------------------------------
FINAL ENERGY: -2033.2456319430 a.u.
| WARNING: Final energy is higher than the lowest energy by 7.5342e-05.
DISPERSION CONTRIBUTION TO ENERGY: -0.0174732835 a.u.
C-PCM contribution to final energy:-0.0653156060 a.u. ( already included in final energy )
Computing C-PCM contribution to gradient...
HOMO-LUMO GAP: alpha: 8.877 eV
beta: 8.877 eV
CENTER OF MASS: {-0.050327, -0.021782, -0.055534} ANGS
DIPOLE MOMENT: {4.464966, -0.240096, -2.708212} (|D| = 5.227617) DEBYE
SPIN SZ: 0.000000
SPIN S-SQUARED: 0.000000 (exact: 0.00)
DIE called at line number 2842 in file terachem/energy.cpp
Job terminated: Wed Jul 10 01:45:22 2024
