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=========== Atom List ============
NAtoms : 5
NAtomic Type : 2
Element Number
H 4
C 1
Input orientation:
Element TypeIndex Coordination
-------------------------------------------
C 2 0.000000 0.000000 0.000000
H 1 0.000000 0.000000 2.057912
H 1 1.940218 0.000000 -0.685971
H 1 -0.970110 -1.680278 -0.685971
H 1 -0.970110 1.680278 -0.685971
=========== Shell List ============
Number of shells : 3
Basis set : STO-3G
The information of shells below :
ishell= 1 mom= 0 ishell_type= 1 bool_sp=F
alpha= coeff=
0.168855 0.083474
0.623914 0.267839
3.425251 0.276934
ishell= 2 mom= 0 ishell_type= 2 bool_sp=F
alpha= coeff=
3.530512 0.816191
13.045096 2.618880
71.616837 2.707814
ishell= 3 mom= 1 ishell_type= 2 bool_sp=T
alpha= coeff=
0.222290 0.161536 0.085276
0.683483 0.214036 0.538304
2.941249 -0.160017 0.856044
=========== Basis List ============
Total number of basis functions : 9
The information of basis functions below :
1 iatom= 1 ishell= 2 ibas= 1 am= 0
bool_sp=F ibf_left= 1 ibf_right= 1
2 iatom= 1 ishell= 3 ibas= 2 am= 1
bool_sp=T ibf_left= 2 ibf_right= 5
3 iatom= 2 ishell= 1 ibas= 3 am= 0
bool_sp=F ibf_left= 6 ibf_right= 6
4 iatom= 3 ishell= 1 ibas= 4 am= 0
bool_sp=F ibf_left= 7 ibf_right= 7
5 iatom= 4 ishell= 1 ibas= 5 am= 0
bool_sp=F ibf_left= 8 ibf_right= 8
6 iatom= 5 ishell= 1 ibas= 6 am= 0
bool_sp=F ibf_left= 9 ibf_right= 9
=========== Overlap Matrix ============
1 1.000000 0.248362 0.000000 0.000000 0.000000 0.062421 0.062421 0.062421 0.062421
2 0.248362 1.000000 0.000000 0.000000 0.000000 0.491330 0.491330 0.491330 0.491330
3 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.440874 -0.220437 -0.220437
4 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -0.381808 0.381808
5 0.000000 0.000000 0.000000 0.000000 1.000000 0.467618 -0.155873 -0.155873 -0.155873
6 0.062421 0.491330 0.000000 0.000000 0.467618 1.000000 0.169697 0.169697 0.169697
7 0.062421 0.491330 0.440874 0.000000 -0.155873 0.169697 1.000000 0.169697 0.169697
8 0.062421 0.491330 -0.220437 -0.381808 -0.155873 0.169697 0.169697 1.000000 0.169697
9 0.062421 0.491330 -0.220437 0.381808 -0.155873 0.169697 0.169697 0.169697 1.000000
=========== Kinitic Matrix ============
1 15.891122 -0.085890 0.000000 0.000000 0.000000 -0.010490 -0.010490 -0.010490 -0.010490
2 -0.085890 0.472250 0.000000 0.000000 0.000000 0.107188 0.107188 0.107188 0.107188
3 0.000000 0.000000 1.477728 0.000000 0.000000 0.000000 0.246818 -0.123409 -0.123409
4 0.000000 0.000000 0.000000 1.477728 0.000000 0.000000 0.000000 -0.213750 0.213750
5 0.000000 0.000000 0.000000 0.000000 1.477728 0.261790 -0.087263 -0.087263 -0.087263
6 -0.010490 0.107188 0.000000 0.000000 0.261790 0.760032 -0.005517 -0.005517 -0.005517
7 -0.010490 0.107188 0.246818 0.000000 -0.087263 -0.005517 0.760032 -0.005517 -0.005517
8 -0.010490 0.107188 -0.123409 -0.213750 -0.087263 -0.005517 -0.005517 0.760032 -0.005517
9 -0.010490 0.107188 -0.123409 0.213750 -0.087263 -0.005517 -0.005517 -0.005517 0.760032
=========== Nucleus Matrix ============
1 -35.596459 -4.674975 -0.000000 0.000000 -0.000000 -1.195826 -1.195826 -1.195825 -1.195825
2 -4.674975 -7.078563 -0.000000 0.000000 -0.000000 -2.961970 -2.961970 -2.961968 -2.961968
3 -0.000000 -0.000000 -7.036713 0.000000 0.000000 0.000000 -2.456383 1.228192 1.228192
4 0.000000 0.000000 0.000000 -7.036712 0.000000 0.000000 0.000000 2.127289 -2.127289
5 -0.000000 -0.000000 0.000000 0.000000 -7.036713 -2.605388 0.868463 0.868462 0.868462
6 -1.195826 -2.961970 0.000000 0.000000 -2.605388 -4.970755 -0.922493 -0.922492 -0.922492
7 -1.195826 -2.961970 -2.456383 0.000000 0.868463 -0.922493 -4.970755 -0.922492 -0.922492
8 -1.195825 -2.961968 1.228192 2.127289 0.868462 -0.922492 -0.922492 -4.970754 -0.922492
9 -1.195825 -2.961968 1.228192 -2.127289 0.868462 -0.922492 -0.922492 -0.922492 -4.970754
=========== ERI DATA ============
1 1 1 1 3.541948
2 1 1 1 0.576921 0.000000 0.000000 0.000000
2 1 2 1 0.111888 0.000000 0.000000 0.000000 0.000000 0.020296 0.000000 0.000000
0.000000 0.000000 0.020296 0.000000 0.000000 0.000000 0.000000 0.020296
2 2 1 1 0.854682 0.000000 0.000000 0.000000 0.000000 0.852436 0.000000 0.000000
0.000000 0.000000 0.852436 0.000000 0.000000 0.000000 0.000000 0.852436
2 2 2 1 0.205284 0.000000 0.000000 0.000000 0.000000 0.030858 0.000000 0.000000
0.000000 0.000000 0.030858 0.000000 0.000000 0.000000 0.000000 0.030858
0.000000 0.030858 0.000000 0.000000 0.205335 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.030858 0.000000 0.000000 0.000000 0.000000 0.000000
0.205335 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.030858 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.205335 0.000000 0.000000 0.000000
2 2 2 2 0.624709 0.000000 0.000000 0.000000 0.000000 0.624568 0.000000 0.000000
0.000000 0.000000 0.624568 0.000000 0.000000 0.000000 0.000000 0.624568
0.000000 0.137996 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.137996 0.000000 0.000000 0.000000 0.000000 0.000000
0.137996 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000
0.000000 0.137996 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.624568 0.000000 0.000000 0.000000 0.000000 0.672833 0.000000 0.000000
0.000000 0.000000 0.600295 0.000000 0.000000 0.000000 0.000000 0.600295
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.036269 0.000000
0.000000 0.036269 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.036269
0.000000 0.000000 0.000000 0.000000 0.000000 0.036269 0.000000 0.000000
0.000000 0.000000 0.137996 0.000000 0.000000 0.000000 0.000000 0.000000
0.137996 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.036269 0.000000
0.000000 0.036269 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.624568 0.000000 0.000000 0.000000 0.000000 0.600295 0.000000 0.000000
0.000000 0.000000 0.672833 0.000000 0.000000 0.000000 0.000000 0.600295
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.036269 0.000000 0.000000 0.036269 0.000000
0.000000 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.137996 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.036269
0.000000 0.000000 0.000000 0.000000 0.000000 0.036269 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.036269 0.000000 0.000000 0.036269 0.000000
0.624568 0.000000 0.000000 0.000000 0.000000 0.600295 0.000000 0.000000
0.000000 0.000000 0.600295 0.000000 0.000000 0.000000 0.000000 0.672833
3 1 1 1 0.146214
3 1 2 1 0.028169 0.000000 0.000000 0.001735
3 1 2 2 0.051529 0.000000 0.000000 0.003212 0.000000 0.051352 0.000000 0.000000
0.000000 0.000000 0.051352 0.000000 0.003212 0.000000 0.000000 0.051900
3 1 3 1 0.007254
3 2 1 1 0.333089 0.000000 0.000000 0.277029
3 2 2 1 0.080986 0.000000 0.000000 0.007709 0.000000 0.008453 0.000000 0.000000
0.000000 0.000000 0.008453 0.000000 0.068257 0.000000 0.000000 0.014146
3 2 2 2 0.269087 0.000000 0.000000 0.051909 0.000000 0.262809 0.000000 0.000000
0.000000 0.000000 0.262809 0.000000 0.051909 0.000000 0.000000 0.281398
0.000000 0.043883 0.000000 0.000000 0.043883 0.000000 0.000000 0.010307
0.000000 0.000000 0.000000 0.000000 0.000000 0.010307 0.000000 0.000000
0.000000 0.000000 0.043883 0.000000 0.000000 0.000000 0.000000 0.000000
0.043883 0.000000 0.000000 0.010307 0.000000 0.000000 0.010307 0.000000
0.240495 0.000000 0.000000 0.087178 0.000000 0.228316 0.000000 0.000000
0.000000 0.000000 0.228316 0.000000 0.087178 0.000000 0.000000 0.264602
3 2 3 1 0.021241 0.000000 0.000000 0.018793
3 2 3 2 0.148896 0.000000 0.000000 0.158225 0.000000 0.018886 0.000000 0.000000
0.000000 0.000000 0.018886 0.000000 0.158225 0.000000 0.000000 0.183994
3 3 1 1 0.474673
3 3 2 1 0.117399 0.000000 0.000000 0.014590
3 3 2 2 0.441650 0.000000 0.000000 0.129832 0.000000 0.418065 0.000000 0.000000
0.000000 0.000000 0.418065 0.000000 0.129832 0.000000 0.000000 0.488325
3 3 3 1 0.031304
3 3 3 2 0.303227 0.000000 0.000000 0.356740
3 3 3 3 0.774606
4 1 1 1 0.146214
4 1 2 1 0.028169 0.001636 0.000000 -0.000578
4 1 2 2 0.051529 0.003028 0.000000 -0.001071 0.003028 0.051839 0.000000 -0.000172
0.000000 0.000000 0.051352 0.000000 -0.001071 -0.000172 0.000000 0.051413
4 1 3 1 0.007041
4 1 3 2 0.020040 0.000807 0.000000 0.016603
4 1 3 3 0.028910
4 1 4 1 0.007254
4 2 1 1 0.333089 0.261186 0.000000 -0.092343
4 2 2 1 0.080986 0.007268 0.000000 -0.002570 0.064353 0.013514 0.000000 -0.001789
0.000000 0.000000 0.008453 0.000000 -0.022752 -0.001789 0.000000 0.009086
4 2 2 2 0.269087 0.048940 0.000000 -0.017303 0.048940 0.279333 0.000000 -0.005842
0.000000 0.000000 0.262810 0.000000 -0.017303 -0.005842 0.000000 0.264875
0.226741 0.082367 0.000000 -0.013606 0.082367 0.247827 0.000000 -0.008079
0.000000 0.000000 0.215258 0.000000 -0.013606 -0.008079 0.000000 0.216900
0.000000 0.000000 0.043883 0.000000 0.000000 0.000000 0.009718 0.000000
0.043883 0.009718 0.000000 -0.003436 0.000000 0.000000 -0.003436 0.000000
-0.080165 -0.013606 0.000000 0.048694 -0.013606 -0.080749 0.000000 0.011359
0.000000 0.000000 -0.076105 0.000000 0.048694 0.011359 0.000000 -0.083557
4 2 3 1 0.020040 0.015922 0.000000 -0.004773
4 2 3 2 0.110791 0.014644 0.000000 0.093943 0.093451 0.024738 0.000000 0.078486
0.000000 0.000000 0.013281 0.000000 -0.017508 -0.001328 0.000000 -0.002541
4 2 3 3 0.179704 0.151489 0.000000 -0.015898
4 2 4 1 0.021241 0.017718 0.000000 -0.006264
4 2 4 2 0.148896 0.149176 0.000000 -0.052742 0.149176 0.165649 0.000000 -0.051888
0.000000 0.000000 0.018886 0.000000 -0.052742 -0.051888 0.000000 0.037231
4 3 1 1 0.100982
4 3 2 1 0.024664 0.001803 0.000000 0.001275
4 3 2 2 0.085441 0.013092 0.000000 0.009257 0.013092 0.087047 0.000000 0.001196
0.000000 0.000000 0.082992 0.000000 0.009257 0.001196 0.000000 0.086202
4 3 3 1 0.006340
4 3 3 2 0.043526 0.005128 0.000000 0.043514
4 3 3 3 0.084274
4 3 4 1 0.006340
4 3 4 2 0.043526 0.042734 0.000000 -0.009670
4 3 4 3 0.015436
4 4 1 1 0.474673
4 4 2 1 0.117399 0.013756 0.000000 -0.004863
4 4 2 2 0.441650 0.122406 0.000000 -0.043277 0.122406 0.480518 0.000000 -0.022080
0.000000 0.000000 0.418065 0.000000 -0.043277 -0.022080 0.000000 0.425872
4 4 3 1 0.028910
4 4 3 2 0.179704 0.035508 0.000000 0.148125
4 4 3 3 0.295318
4 4 4 1 0.031304
4 4 4 2 0.303227 0.336337 0.000000 -0.118913
4 4 4 3 0.084274
4 4 4 4 0.774606
5 1 1 1 0.146214
5 1 2 1 0.028169 -0.000818 -0.001417 -0.000578
5 1 2 2 0.051529 -0.001514 -0.002622 -0.001071 -0.001514 0.051474 0.000211 0.000086
-0.002622 0.000211 0.051717 0.000149 -0.001071 0.000086 0.000149 0.051413
5 1 3 1 0.007041
5 1 3 2 0.020040 -0.000404 -0.000699 0.016603
5 1 3 3 0.028910
5 1 4 1 0.007041
5 1 4 2 0.020040 0.015519 -0.000699 -0.005915
5 1 4 3 0.006052
5 1 4 4 0.028910
5 1 5 1 0.007254
5 2 1 1 0.333088 -0.130593 -0.226193 -0.092343
5 2 2 1 0.080986 -0.003634 -0.006295 -0.002570 -0.032177 0.009718 0.002191 0.000895
-0.055732 0.002191 0.012249 0.001549 -0.022752 0.000895 0.001549 0.009086
5 2 2 2 0.269087 -0.024470 -0.042383 -0.017303 -0.024470 0.266940 0.007155 0.002921
-0.042383 0.007155 0.275202 0.005059 -0.017303 0.002921 0.005059 0.264875
-0.113371 0.053504 0.016664 0.006803 0.053504 -0.118988 -0.011259 -0.004597
0.016664 -0.011259 -0.112554 -0.002011 0.006803 -0.004597 -0.002011 -0.108450
-0.196364 0.016664 0.072746 0.011783 0.016664 -0.189263 -0.009784 -0.002011
0.072746 -0.009784 -0.211781 -0.006918 0.011783 -0.002011 -0.006918 -0.187841
-0.080165 0.006803 0.011783 0.048694 0.006803 -0.077266 -0.002011 -0.005680
0.011783 -0.002011 -0.079588 -0.009837 0.048694 -0.005680 -0.009837 -0.083557
5 2 3 1 0.020040 -0.007961 -0.013789 -0.004773
5 2 3 2 0.110791 -0.007322 -0.012682 0.093942 -0.046726 0.016145 0.004961 -0.039243
-0.080931 0.004961 0.021874 -0.067971 -0.017508 0.000664 0.001150 -0.002541
5 2 3 3 0.179704 -0.075745 -0.131193 -0.015898
5 2 4 1 0.020040 -0.007154 -0.013789 -0.005915
5 2 4 2 0.110791 0.086129 -0.012682 -0.038217 -0.032082 -0.012589 0.002738 0.010823
-0.080931 -0.062430 0.021874 0.027335 -0.038217 -0.029084 0.004294 0.026193
5 2 4 3 0.034180 -0.010727 -0.025121 -0.007585
5 2 4 4 0.179704 -0.040237 -0.131193 -0.066113
5 2 5 1 0.021241 -0.008859 -0.015344 -0.006264
5 2 5 2 0.148895 -0.074588 -0.129190 -0.052742 -0.074588 0.055576 0.063550 0.025944
-0.129190 0.063550 0.128958 0.044937 -0.052742 0.025944 0.044937 0.037231
5 3 1 1 0.100982
5 3 2 1 0.024664 -0.000902 -0.001562 0.001275
5 3 2 2 0.085441 -0.006546 -0.011338 0.009257 -0.006546 0.084006 0.001756 -0.000598
-0.011338 0.001756 0.086033 -0.001036 0.009257 -0.000598 -0.001036 0.086202
5 3 3 1 0.006340
5 3 3 2 0.043526 -0.002564 -0.004441 0.043514
5 3 3 3 0.084274
5 3 4 1 0.006052
5 3 4 2 0.034180 0.027119 -0.003270 -0.007585
5 3 4 3 0.012565
5 3 4 4 0.055174
5 3 5 1 0.006340
5 3 5 2 0.043526 -0.021367 -0.037009 -0.009670
5 3 5 3 0.015436
5 4 1 1 0.100982
5 4 2 1 0.024664 0.000902 -0.001562 -0.001275
5 4 2 2 0.085441 0.006546 -0.011338 -0.009257 0.006546 0.085582 -0.000391 -0.001155
-0.011338 -0.000391 0.086033 0.002001 -0.009257 -0.001155 0.002001 0.084625
5 4 3 1 0.006052
5 4 3 2 0.034180 0.001888 -0.003270 0.028097
5 4 3 3 0.055174
5 4 4 1 0.006340
5 4 4 2 0.043526 0.040170 -0.004441 -0.016922
5 4 4 3 0.012565
5 4 4 4 0.084274
5 4 5 1 0.006340
5 4 5 2 0.043526 -0.016239 -0.037009 -0.016922
5 4 5 3 0.012565
5 4 5 4 0.015436
5 5 1 1 0.474673
5 5 2 1 0.117398 -0.006878 -0.011913 -0.004863
5 5 2 2 0.441650 -0.061203 -0.106007 -0.043277 -0.061203 0.433679 0.027043 0.011040
-0.106007 0.027043 0.464905 0.019122 -0.043277 0.011040 0.019122 0.425872
5 5 3 1 0.028910
5 5 3 2 0.179704 -0.017754 -0.030751 0.148125
5 5 3 3 0.295318
5 5 4 1 0.028910
5 5 4 2 0.179704 0.133735 -0.030751 -0.066113
5 5 4 3 0.055174
5 5 4 4 0.295318
5 5 5 1 0.031304
5 5 5 2 0.303227 -0.168169 -0.291277 -0.118913
5 5 5 3 0.084274
5 5 5 4 0.084274
5 5 5 5 0.774606
6 1 1 1 0.146214
6 1 2 1 0.028169 -0.000818 0.001417 -0.000578
6 1 2 2 0.051529 -0.001514 0.002622 -0.001071 -0.001514 0.051474 -0.000211 0.000086
0.002622 -0.000211 0.051717 -0.000149 -0.001071 0.000086 -0.000149 0.051413
6 1 3 1 0.007041
6 1 3 2 0.020040 -0.000404 0.000699 0.016603
6 1 3 3 0.028910
6 1 4 1 0.007041
6 1 4 2 0.020040 0.015519 0.000699 -0.005915
6 1 4 3 0.006052
6 1 4 4 0.028910
6 1 5 1 0.007041
6 1 5 2 0.020040 -0.008365 -0.013090 -0.005915
6 1 5 3 0.006052
6 1 5 4 0.006052
6 1 5 5 0.028910
6 1 6 1 0.007254
6 2 1 1 0.333088 -0.130593 0.226193 -0.092343
6 2 2 1 0.080986 -0.003634 0.006295 -0.002570 -0.032177 0.009718 -0.002191 0.000895
0.055732 -0.002191 0.012249 -0.001549 -0.022752 0.000895 -0.001549 0.009086
6 2 2 2 0.269087 -0.024470 0.042383 -0.017303 -0.024470 0.266940 -0.007155 0.002921
0.042383 -0.007155 0.275202 -0.005059 -0.017303 0.002921 -0.005059 0.264875
-0.113371 0.053504 -0.016664 0.006803 0.053504 -0.118988 0.011259 -0.004597
-0.016664 0.011259 -0.112554 0.002011 0.006803 -0.004597 0.002011 -0.108450
0.196364 -0.016664 0.072746 -0.011783 -0.016664 0.189263 -0.009784 0.002011
0.072746 -0.009784 0.211781 -0.006918 -0.011783 0.002011 -0.006918 0.187841
-0.080165 0.006803 -0.011783 0.048694 0.006803 -0.077266 0.002011 -0.005680
-0.011783 0.002011 -0.079588 0.009837 0.048694 -0.005680 0.009837 -0.083557
6 2 3 1 0.020040 -0.007961 0.013789 -0.004773
6 2 3 2 0.110791 -0.007322 0.012682 0.093942 -0.046726 0.016145 -0.004961 -0.039243
0.080931 -0.004961 0.021874 0.067971 -0.017508 0.000664 -0.001150 -0.002541
6 2 3 3 0.179704 -0.075745 0.131193 -0.015898
6 2 4 1 0.020040 -0.007154 0.013789 -0.005915
6 2 4 2 0.110791 0.086129 0.012682 -0.038217 -0.032082 -0.012589 -0.002738 0.010823
0.080931 0.062430 0.021874 -0.027335 -0.038217 -0.029084 -0.004294 0.026193
6 2 4 3 0.034180 -0.010727 0.025121 -0.007585
6 2 4 4 0.179704 -0.040237 0.131193 -0.066113
6 2 5 1 0.020040 -0.008365 0.013090 -0.005915
6 2 5 2 0.110791 -0.054048 -0.068249 -0.038217 -0.054048 0.039106 0.032584 0.018261
0.068249 -0.032584 -0.029820 -0.023040 -0.038217 0.018261 0.023040 0.026193
6 2 5 3 0.034180 -0.016392 0.021851 -0.007585
6 2 5 4 0.034180 -0.012616 0.021851 -0.012926
6 2 5 5 0.179704 -0.093498 0.100443 -0.066113
6 2 6 1 0.021241 -0.008859 0.015344 -0.006264
6 2 6 2 0.148895 -0.074588 0.129190 -0.052742 -0.074588 0.055576 -0.063550 0.025944
0.129190 -0.063550 0.128958 -0.044937 -0.052742 0.025944 -0.044937 0.037231
6 3 1 1 0.100982
6 3 2 1 0.024664 -0.000902 0.001562 0.001275
6 3 2 2 0.085441 -0.006546 0.011338 0.009257 -0.006546 0.084006 -0.001756 -0.000598
0.011338 -0.001756 0.086033 0.001036 0.009257 -0.000598 0.001036 0.086202
6 3 3 1 0.006340
6 3 3 2 0.043526 -0.002564 0.004441 0.043514
6 3 3 3 0.084274
6 3 4 1 0.006052
6 3 4 2 0.034180 0.027119 0.003270 -0.007585
6 3 4 3 0.012565
6 3 4 4 0.055174
6 3 5 1 0.006052
6 3 5 2 0.034180 -0.016392 -0.021851 -0.007585
6 3 5 3 0.012565
6 3 5 4 0.010336
6 3 5 5 0.055174
6 3 6 1 0.006340
6 3 6 2 0.043526 -0.021367 0.037009 -0.009670
6 3 6 3 0.015436
6 4 1 1 0.100982
6 4 2 1 0.024664 0.000902 0.001562 -0.001275
6 4 2 2 0.085441 0.006546 0.011338 -0.009257 0.006546 0.085582 0.000391 -0.001155
0.011338 0.000391 0.086033 -0.002001 -0.009257 -0.001155 -0.002001 0.084625
6 4 3 1 0.006052
6 4 3 2 0.034180 0.001888 0.003270 0.028097
6 4 3 3 0.055174
6 4 4 1 0.006340
6 4 4 2 0.043526 0.040170 0.004441 -0.016922
6 4 4 3 0.012565
6 4 4 4 0.084274
6 4 5 1 0.006052
6 4 5 2 0.034180 -0.012616 -0.021851 -0.012926
6 4 5 3 0.010336
6 4 5 4 0.012565
6 4 5 5 0.055174
6 4 6 1 0.006340
6 4 6 2 0.043526 -0.016239 0.037009 -0.016922
6 4 6 3 0.012565
6 4 6 4 0.015436
6 5 1 1 0.100982
6 5 2 1 0.024664 -0.001803 0.000000 -0.001275
6 5 2 2 0.085441 -0.013092 0.000000 -0.009257 -0.013092 0.086259 0.000000 0.002311
0.000000 0.000000 0.085356 0.000000 -0.009257 0.002311 0.000000 0.084625
6 5 3 1 0.006052
6 5 3 2 0.034180 -0.003776 0.000000 0.028097
6 5 3 3 0.055174
6 5 4 1 0.006052
6 5 4 2 0.034180 0.025231 0.000000 -0.012926
6 5 4 3 0.010336
6 5 4 4 0.055174
6 5 5 1 0.006340
6 5 5 2 0.043526 -0.023931 -0.032568 -0.016922
6 5 5 3 0.012565
6 5 5 4 0.012565
6 5 5 5 0.084274
6 5 6 1 0.006340
6 5 6 2 0.043526 -0.023931 0.032568 -0.016922
6 5 6 3 0.012565
6 5 6 4 0.012565
6 5 6 5 0.015436
6 6 1 1 0.474673
6 6 2 1 0.117398 -0.006878 0.011913 -0.004863
6 6 2 2 0.441650 -0.061203 0.106007 -0.043277 -0.061203 0.433679 -0.027043 0.011040
0.106007 -0.027043 0.464905 -0.019122 -0.043277 0.011040 -0.019122 0.425872
6 6 3 1 0.028910
6 6 3 2 0.179704 -0.017754 0.030751 0.148125
6 6 3 3 0.295318
6 6 4 1 0.028910
6 6 4 2 0.179704 0.133735 0.030751 -0.066113
6 6 4 3 0.055174
6 6 4 4 0.295318
6 6 5 1 0.028910
6 6 5 2 0.179704 -0.093498 -0.100443 -0.066113
6 6 5 3 0.055174
6 6 5 4 0.055174
6 6 5 5 0.295318
6 6 6 1 0.031304
6 6 6 2 0.303227 -0.168169 0.291277 -0.118913
6 6 6 3 0.084274
6 6 6 4 0.084274
6 6 6 5 0.084274
6 6 6 6 0.774606
=========== S^(-1/2) ============
1 1.029974 -0.180891 -0.000000 0.000000 -0.000000 0.026095 0.026095 0.026095 0.026095
2 -0.180891 1.582802 0.000000 0.000000 0.000000 -0.344500 -0.344500 -0.344500 -0.344500
3 -0.000000 0.000000 1.173497 0.000000 -0.000000 0.000000 -0.330733 0.165366 0.165366
4 0.000000 0.000000 0.000000 1.173497 0.000000 -0.000000 0.000000 0.286423 -0.286423
5 -0.000000 0.000000 -0.000000 0.000000 1.173497 -0.350795 0.116932 0.116932 0.116932
6 0.026095 -0.344500 0.000000 -0.000000 -0.350795 1.273019 -0.027781 -0.027781 -0.027781
7 0.026095 -0.344500 -0.330733 0.000000 0.116932 -0.027781 1.273019 -0.027781 -0.027781
8 0.026095 -0.344500 0.165366 0.286423 0.116932 -0.027781 -0.027781 1.273018 -0.027781
9 0.026095 -0.344500 0.165366 -0.286423 0.116932 -0.027781 -0.027781 -0.027781 1.273018
Energy Error
-34.121400 -0.790624
-40.791844 0.122981
-39.528968 -0.023838
-39.762067 0.004381
-39.720417 -0.000783
-39.727881 0.000140
-39.726540 -0.000025
-39.726780 0.000005
-39.726737 -0.000001
-39.726744 0.000000
-39.726743 -0.000000
-39.726743 0.000000
1e Hamiltonian 0.012000
Pre ERI : 0.048003
SCF : 0.004000
Total Time : 0.064003