使用老版GIMIC生成的JVEC.txt画感应电流密度矢量图后芳香性判断出错求助

wujida

我用GIMIC计算了苯的感应电流密度，gimic.inp如下：
# NEW INPUT
dryrun=off        # don't actually calculate (good for tuning grids, etc.)
mpirun=off        # run in parallel mode
title=""
basis="mol"       # Name of MOL file with coordinates and basis sets
density="XDENS"   # File with AO density and perturbed densities
spherical=off     # don't touch, unless you REALLY know what you are doing
debug=1           # debug print level
diamag=on           # turn on/off diamagnetic contributions
paramag=on          # turn on/off paramagnetic contributions
GIAO=on             # turn on/off GIAOs. Don't change unless you know why.
openshell=false
screening=on        # use screening to speed up
screen_thrs=1.d-8   # Screening threshold
show_up_axis=true   # mark "up" axis in .xyz files
calc=[cdens]  # what to calculate, and in which order

cdens {
        magnet_axis=-z #[-] i,j,k || x,y,z -> align magnet along axis
        scale_vectors=1.0
        jtensor="JTENSOR"   # file name for the current tensors
        jvector="JVECTOR"   # file name for the current vectors
        grid(base) {    # grid type can be: base/std, bond or file (see below)
                type=even   # even spaced or gauss quadrature distribution on interval
                origin=[-8.0, -8.0, 0.0]  # origin of grid
                ivec=[1.0, 0.0, 0.0]       # basis vector i
                jvec=[ 0.0, 1.0, 0.0]      # basis vector j ( k = i x j )
                lengths=[16.0, 16.0, 16.0]    # lenthts of (i,j,k)
                spacing=[0.2, 0.2, 0.2] # spacing of points on grid (i,j,k)
#         grid_points=[50,50,0]   # number of gridpoints on grid (i,j,k)
                rotation=[0.0,0.0,0.0]  # Rotation of (i,j,k) -> (i',j',k') in degrees
                                                                   # Euler angles, x-y-z convention
        }
        plot {          # file names for plots
                vector="JVEC"
                modulus="JMOD"
                cube_mod="jmod"
                gopenmol="jmod.plt"
                #projection="JPRJ"
        }
}



所绘制结果见附件ben.PNG
将origin=[-8.0, -8.0, 0.0] 改为origin=[-8.0, -8.0, 1.8896]，所绘制结果 ，
依图，z方向垂直纸面朝外，按照gimic.inp的设置，磁场为-z,垂直纸面朝里。按http://sobereva.com/147所述，依左手规则，判定环电流方向为逆时针，与图中所示顺时针相反，表现反芳香性。而苯环是芳香性的，我想询问我的计算和判断过程所出的问题在哪？所用mol和XDENS文件见附件

sobereva

拿2.0算多好

wujida

问题并不在于不可以用GIMIC2.0，而是我想不通为何会判断出反芳香的结果