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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88
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DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6281834670
1.0000000000 0.0000000000 -1.4436279181 1.1342748386
8.0000000000 -0.0000000000 -0.0000000000 -0.1429392532
1.0000000000 0.0000000000 1.4436279181 1.1342748386
0.0000000000 0.0553109821 0.0537117617
0.0000000000 0.0000000000 -0.1074235233
0.0000000000 -0.0553109821 0.0537117617
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6783530476
1.0000000000 0.0000000000 -1.7246300235 0.7787156476
8.0000000000 0.0000000000 0.0000000000 -0.0981323303
1.0000000000 0.0000000000 1.7246300235 0.7787156476
0.0000000000 0.0039464153 0.0314396840
0.0000000000 0.0000000000 -0.0628793681
0.0000000000 -0.0039464153 0.0314396840
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6919226561
1.0000000000 0.0000000000 -1.8069781099 0.4992543660
8.0000000000 0.0000000000 0.0000000000 -0.0629151276
1.0000000000 0.0000000000 1.8069781099 0.4992543660
0.0000000000 0.0065555367 0.0109128157
0.0000000000 0.0000000000 -0.0218256313
0.0000000000 -0.0065555367 0.0109128157
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6954763249
1.0000000000 0.0000000000 -1.8553171945 0.3189163040
8.0000000000 0.0000000000 0.0000000000 -0.0401892529
1.0000000000 0.0000000000 1.8553171945 0.3189163040
0.0000000000 0.0048230679 0.0045327305
0.0000000000 0.0000000000 -0.0090654609
0.0000000000 -0.0048230679 0.0045327305
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6966861188
1.0000000000 0.0000000000 -1.8859637627 0.1800193747
8.0000000000 0.0000000000 0.0000000000 -0.0226857144
1.0000000000 0.0000000000 1.8859637627 0.1800193747
0.0000000000 0.0013061230 0.0021599208
0.0000000000 0.0000000000 -0.0043198417
0.0000000000 -0.0013061230 0.0021599208
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6970503323
1.0000000000 0.0000000000 -1.8981898906 0.0749822407
8.0000000000 0.0000000000 0.0000000000 -0.0094491257
1.0000000000 0.0000000000 1.8981898906 0.0749822407
0.0000000000 -0.0001011472 0.0008383639
0.0000000000 0.0000000000 -0.0016767277
0.0000000000 0.0001011472 0.0008383639
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6971169276
1.0000000000 0.0000000000 -1.9002347261 0.0147630970
8.0000000000 0.0000000000 0.0000000000 -0.0018604186
1.0000000000 0.0000000000 1.9002347261 0.0147630970
0.0000000000 -0.0002034513 0.0001610605
0.0000000000 0.0000000000 -0.0003221209
0.0000000000 0.0002034513 0.0001610605
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6971196645
1.0000000000 0.0000000000 -1.8999421364 0.0005504187
8.0000000000 0.0000000000 0.0000000000 -0.0000693628
1.0000000000 0.0000000000 1.8999421364 0.0005504187
0.0000000000 -0.0000528844 0.0000059484
0.0000000000 0.0000000000 -0.0000118969
0.0000000000 0.0000528844 0.0000059484
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6971196719
1.0000000000 0.0000000000 -1.8998887623 0.0002667664
8.0000000000 0.0000000000 0.0000000000 -0.0000336174
1.0000000000 0.0000000000 1.8998887623 0.0002667664
0.0000000000 -0.0000308227 0.0000028794
0.0000000000 0.0000000000 -0.0000057588
0.0000000000 0.0000308227 0.0000028794
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6971196741
1.0000000000 0.0000000000 -1.8998521072 0.0001291485
8.0000000000 0.0000000000 0.0000000000 -0.0000162751
1.0000000000 0.0000000000 1.8998521072 0.0001291485
0.0000000000 -0.0000156836 0.0000013927
0.0000000000 0.0000000000 -0.0000027853
0.0000000000 0.0000156836 0.0000013927
DZ EOM CCSD H2O+ optimization EOM_CCSD FIRST
3 -75.6971196749
1.0000000000 0.0000000000 -1.8998141419 0.0000001491
8.0000000000 0.0000000000 0.0000000000 -0.0000000188
1.0000000000 0.0000000000 1.8998141419 0.0000001491
0.0000000000 -0.0000000066 0.0000000014
0.0000000000 0.0000000000 -0.0000000027
0.0000000000 0.0000000066 0.0000000014
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