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老师们好，我做激发态优化时出现了Operation on file out of range这个错误，不知怎么解决
输入文件：
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
7-Oct-2022
******************************************
%nprocshared=16
Will use up to 16 processors via shared memory.
%mem=15GB
%chk=excited-amca-pbe1pbe15.chk
----------------------------------------------------------------------
# opt td=singlets pbepbe/6-31+g(d,p) scrf=(smd,solvent=ethanol) iop(3/
76=1000001500,3/77=0850008500)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=32201,71=1,72=4,74=1009,76=1000001500,77=850008500/1,2,8,3;
4//1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1,48=1,70=2/14;
10/5=4/2;
6/7=2,8=2,9=2,10=2/1;
7/12=6,13=5/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=32205,71=1,72=4,74=1009,76=1000001500,77=850008500/1,2,8,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=4/2;
8/6=1,10=2/1;
9/15=2,42=1,48=1,49=4,70=2/14;
10/5=4/2;
7/12=6,13=5/1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.06165 0.79531 0.
C -1.03878 1.79748 -0.09659
C -2.36045 1.43678 -0.30854
C -2.78571 0.10249 -0.43386
C -1.78408 -0.8883 -0.32941
C -0.461 -0.56 -0.1218
H -0.77527 2.84933 -0.00481
C -4.18335 -0.16749 -0.65066
H -2.05887 -1.93717 -0.4144
H 0.29251 -1.34258 -0.04773
C -5.06259 0.88636 -0.75038
N 1.25711 1.11454 0.16359
H 1.48654 2.04716 0.48282
H 1.88579 0.38564 0.47585
O -3.26084 2.45921 -0.38664
C -4.5982 2.24445 -0.58566
O -5.30383 3.25057 -0.60898
C -6.5339 0.74043 -0.99634
H -6.92279 1.63826 -1.49417
H -6.76084 -0.0953 -1.6691
C -7.35075 0.55409 0.25677
O -6.91605 0.52962 1.39486
O -8.65306 0.41491 -0.02202
H -9.14132 0.30123 0.81423
C -4.62415 -1.59323 -0.74776
H -4.34069 -2.13864 0.1619
H -5.70319 -1.69684 -0.87631
H -4.12791 -2.09612 -1.58841
输出错误结尾：
Nuclear repulsion after PCM non-electrostatic terms = 1163.3338352010 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 378 RedAO= T EigKep= 1.00D-06 NBF= 378
NBsUse= 376 1.00D-06 EigRej= 5.33D-07 NBFU= 376
Lowest energy guess from the checkpoint file: "excited-amca-pbe1pbe15.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999998 0.002168 -0.000020 0.000299 Ang= 0.25 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999995 -0.003269 0.000015 -0.000438 Ang= -0.38 deg.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)= -526 Len= 142128 IPos= 0 Q= 139825544574280
dumping /fiocom/, unit = 1 NFiles = 105 SizExt = 524288 WInBlk = 131072
defal = T LstWrd = 58720256 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 40350974 25129633 5901044 5898240 24524863 29491200
End 40370176 25165824 5903053 5900980 24548868 29622272
End1 40370176 25165824 5903053 5900980 24548868 29622272
Wr Pntr 40350974 25129633 5901044 5898240 24524863 29491200
Rd Pntr 40350974 25129633 5901044 5898240 24524863 29491200
Length 19202 36191 2009 2740 24005 131072
Number 0 0 0 0 0 0
Base 5974684 19922944 25952256 26869760 29121609 24770028
End 16252928 20185088 26607616 27262976 29360128 25059133
End1 16252928 20185088 26607616 27262976 29360128 25059133
Wr Pntr 5974684 19922944 25952256 26869760 29121609 24770887
Rd Pntr 5974684 19922944 25952256 26869760 29121609 24770887
Length 10278244 262144 655360 393216 238519 289105
Number 0 0 0 0 0 0
Base 21364736 2097152 22355329 19136512 41418752 5505024
End 22284829 2228224 24379392 19267584 43481053 5767168
End1 22284829 2228224 24379392 19267584 43481053 5767168
Wr Pntr 21364736 2097152 24248320 19136512 41560880 5647152
Rd Pntr 21364736 2097152 24248320 19136512 41441810 5528082
Length 920093 131072 2024063 131072 2062301 262144
Number 0 0 501 502 503 508
Base 20578304 43483793 917504 1441792 1835008 5767168
End 21233664 58720256 918504 1446464 1835261 5767198
End1 21233664 58720256 1048576 1572864 1966080 5898240
Wr Pntr 20601240 43483793 917504 1441792 1835008 5767168
Rd Pntr 20601240 43483793 917504 1441792 1835008 5767168
Length 655360 15236463 1000 4672 253 30
Number 511 514 515 516 517 518
Base 2621440 16908288 16515072 16252928 18612224 18350080
End 2631453 16979919 16801596 16467821 18622808 18564973
End1 2752512 17039360 16908288 16515072 18743296 18612224
Wr Pntr 2621440 16908288 16515072 16252928 18612224 18350080
Rd Pntr 2621440 16979919 16515072 16252928 18612224 18350080
Length 10013 71631 286524 214893 10584 214893
Number 520 521 522 523 524 526
Base 5373952 3801088 40370176 18743296 40894464 27787264
End 5373962 3801123 40370552 18744046 41036592 27929014
End1 5505024 3932160 40501248 18874368 41156608 28049408
Wr Pntr 5373952 3801088 40370551 18743296 41036592 27787264
Rd Pntr 5373952 3801088 40370176 18743296 41036592 27787264
Length 10 35 376 750 142128 141750
Number 528 530 532 534 536 538
Base 19660800 19005440 19791872 18874368 20185088 20316160
End 19732431 19077071 19863503 18945999 20256719 20387791
End1 19791872 19136512 19922944 19005440 20316160 20447232
Wr Pntr 19660800 19005440 19791872 18874368 20256719 20387791
Rd Pntr 19660800 19005440 19791872 18874368 20185088 20316160
Length 71631 71631 71631 71631 71631 71631
Number 545 547 548 551 552 559
Base 20447232 17170432 25559040 3276800 3014656 4325376
End 20447260 17171182 25694364 3276838 3014688 4325378
End1 20578304 17301504 25821184 3407872 3145728 4456448
Wr Pntr 20447232 17170432 25559040 3276800 3014656 4325376
Rd Pntr 20447232 17170432 25559040 3276838 3014656 4325376
Length 28 750 135324 38 32 2
Number 561 562 563 565 569 571
Base 3407872 2883584 21233664 4849664 19267584 5903053
End 3407873 2889940 21234042 4849782 19267586 5974684
End1 3538944 3014656 21364736 4980736 19398656 5974684
Wr Pntr 3407872 2883584 21233664 4849664 19267584 5903053
Rd Pntr 3407872 2889940 21233664 4849664 19267584 5903053
Length 1 6356 378 118 2 71631
Number 572 575 577 579 580 581
Base 17432576 2490368 4718592 3145728 4063232 4194304
End 18292148 2539371 4718644 3145756 4063988 4195132
End1 18350080 2621440 4849664 3276800 4194304 4325376
Wr Pntr 17432576 2490368 4718592 3145728 4063232 4194304
Rd Pntr 17432576 2490368 4718644 3145728 4063232 4194304
Length 859572 49003 52 28 756 828
Number 582 583 584 598 603 605
Base 4587520 4456448 4980736 1572864 25165824 29360128
End 4588654 4456477 4980904 1572866 25165825 29360129
End1 4718592 4587520 5111808 1703936 25296896 29491200
Wr Pntr 4587520 4456448 4980736 1572864 25165824 29360128
Rd Pntr 4587520 4456448 4980736 1572864 25165824 29360128
Length 1134 29 168 2 1 1
Number 606 607 619 631 633 634
Base 40763392 17039360 5111808 40108032 28049408 24379392
End 40763768 17039718 5115893 40350974 29121609 24524863
End1 40894464 17170432 5242880 40350974 29121609 24524863
Wr Pntr 40763768 17039360 5111808 40108032 28049408 24379392
Rd Pntr 40763392 17039360 5111808 40108032 28049408 24379392
Length 376 358 4085 242942 1072201 145471
Number 635 655 659 665 670 672
Base 26607616 22284829 25059133 1966080 3932160 2359296
End 26773423 22355329 25129633 1967344 3934537 2359659
End1 26869760 22355329 25129633 2097152 4063232 2490368
Wr Pntr 26607616 22284829 25059133 1966080 3932160 2359296
Rd Pntr 26607616 22284829 25059133 1966080 3934537 2359296
Length 165807 70500 70500 1264 2377 363
Number 674 685 694 695 698 701
Base 2228224 25296896 25821184 5242880 3670016 2752512
End 2228508 25439024 25821900 5243776 3670184 2781081
End1 2359296 25559040 25952256 5373952 3801088 2883584
Wr Pntr 2228224 25296896 25821184 5242880 3670016 2752512
Rd Pntr 2228224 25439024 25821184 5242880 3670016 2752512
Length 284 142128 716 896 168 28569
Number 710 711 729 742 755 761
Base 43481053 24548868 27262976 17301504 29753344 3538944
End 43483793 24770028 27689738 17301536 40055715 3538945
End1 43483793 24770028 27787264 17432576 40108032 3670016
Wr Pntr 43481053 24548868 27262976 17301504 29753344 3538944
Rd Pntr 43481053 24548868 27262976 17301504 29753344 3538944
Length 2740 221160 426762 32 10302371 1
Number 770 783 989 991 992 993
Base 5900980 29622272 1048576 1310720 1179648 786432
End 5901044 29673738 1068576 1317282 1179657 786632
End1 5901044 29753344 1179648 1441792 1310720 917504
Wr Pntr 5900980 29622272 1048576 1310720 1179648 786432
Rd Pntr 5900980 29622272 1048576 1317282 1179657 786632
Length 64 51466 20000 6562 9 200
Number 994 995 996 997 998 999
Base 131072 655360 393216 524288 262144 1703936
End 131102 655380 393416 524866 262344 1806440
End1 262144 786432 524288 655360 393216 1835008
Wr Pntr 131072 655360 393216 524288 262144 1703936
Rd Pntr 131102 655380 393416 524866 262344 1706440
Length 30 20 200 578 200 102504
Number 2551 2556 9999
Base 40501248 41156608 19398656
End 40643376 41298736 19540784
End1 40763392 41418752 19660800
Wr Pntr 40643376 41298736 19540784
Rd Pntr 40643376 41298736 19540784
Length 142128 142128 142128
dumping /fiocom/, unit = 2 NFiles = 67 SizExt = 0 WInBlk = 131072
defal = F LstWrd = 3932160 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 277512 1009262 1569739 1752294 3114727 3311617
End 277523 1083977 1602358 1821366 3136509 3383235
End1 277523 1083977 1602358 1821366 3136509 3383235
Wr Pntr 277512 1009262 1569739 1752294 3114727 3311617
Rd Pntr 277512 1009262 1569739 1752294 3114727 3311617
Length 11 74715 32619 69072 21782 71618
Number 0 0 0 0 501 502
Base 3383299 273052 863666 3674168 1083977 1084977
End 3384373 277153 1007796 3932160 1084977 1089649
End1 3384373 277153 1007796 3932160 1084977 1089649
Wr Pntr 3383299 273052 863666 3674168 1083977 1084977
Rd Pntr 3383299 273052 863666 3674168 1083977 1084977
Length 1074 4101 144130 257992 1000 4672
Number 503 508 511 520 521 522
Base 3137156 131072 1092026 1131554 1183471 1007796
End 3137409 131102 1102039 1131564 1183506 1008546
End1 3137409 131102 1102039 1131564 1183506 1008546
Wr Pntr 3137156 131072 1092026 1131554 1183471 1007796
Rd Pntr 3137156 131072 1092026 1131554 1183471 1008546
Length 253 30 10013 10 35 750
Number 524 526 528 530 532 534
Base 131302 586592 3385157 3456788 3528419 3600050
End 273052 728342 3456788 3528419 3600050 3671681
End1 273052 728342 3456788 3528419 3600050 3671681
Wr Pntr 131302 586592 3385157 3456788 3528419 3600050
Rd Pntr 131302 586592 3385157 3456788 3528419 3600050
Length 141750 141750 71631 71631 71631 71631
Number 536 538 545 548 551 552
Base 277523 349154 1183506 728342 1131596 1131564
End 349154 420785 1183534 863666 1131634 1131596
End1 349154 420785 1183534 863666 1131634 1131596
Wr Pntr 277523 349154 1183506 728342 1131596 1131564
Rd Pntr 349154 420785 1183506 728342 1131596 1131564
Length 71631 71631 28 135324 38 32
Number 561 562 563 565 569 575
Base 1125145 1125146 3671681 3672059 1131634 1131636
End 1125146 1131502 3672059 3672177 1131636 1180639
End1 1125146 1131502 3672059 3672177 1131636 1180639
Wr Pntr 1125145 1125146 3671681 3672059 1131634 1131636
Rd Pntr 1125145 1125146 3671681 3672059 1131634 1131636
Length 1 6356 378 118 2 49003
Number 577 579 580 581 582 583
Base 1131502 3384373 3384401 3672177 3673005 3674139
End 1131554 3384401 3385157 3673005 3674139 3674168
End1 1131554 3384401 3385157 3673005 3674139 3674168
Wr Pntr 1131502 3384373 3384401 3672177 3673005 3674139
Rd Pntr 1131502 3384373 3384401 3672177 3673005 3674139
Length 52 28 756 828 1134 29
Number 584 603 605 607 619 631
Base 1103303 1183534 277153 277154 1602358 1326797
End 1103471 1326797 277154 277512 1606443 1569739
End1 1103471 1326797 277154 277512 1606443 1569739
Wr Pntr 1103303 1183534 277153 277154 1602358 1326797
Rd Pntr 1103303 1183534 277153 277154 1602358 1326797
Length 168 143263 1 358 4085 242942
Number 633 634 635 665 670 672
Base 1821366 3166146 420785 1102039 1089649 3136509
End 2893567 3311617 586592 1103303 1092026 3136872
End1 2893567 3311617 586592 1103303 1092026 3136872
Wr Pntr 1821366 3166146 420785 1102039 1089649 3136509
Rd Pntr 1821366 3311617 420785 1102039 1092026 3136509
Length 1072201 145471 165807 1264 2377 363
Number 674 694 695 698 701 710
Base 3136872 1008546 1103471 3137409 3137577 1180639
End 3137156 1009262 1104367 3137577 3166146 1183471
End1 3137156 1009262 1104367 3137577 3166146 1183471
Wr Pntr 3136872 1008546 1103471 3137409 3137577 1180639
Rd Pntr 3136872 1008546 1103471 3137409 3137577 1180639
Length 284 716 896 168 28569 2832
Number 711 770 780 989 993 997
Base 2893567 3383235 1606443 1104367 1124367 1124567
End 3114727 3383299 1752294 1124367 1124567 1125145
End1 3114727 3383299 1752294 1124367 1124567 1125145
Wr Pntr 2893567 3383235 1606443 1104367 1124367 1124567
Rd Pntr 2893567 3383235 1752294 1104367 1124367 1124567
Length 221160 64 145851 20000 200 578
Number 998
Base 131102
End 131302
End1 131302
Wr Pntr 131102
Rd Pntr 131302
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 131072
defal = T LstWrd = 262144 FType=2 FMxFil=10000
Number 0
Base 131072
End 262144
End1 262144
Wr Pntr 131072
Rd Pntr 131072
Length 131072
Error termination in NtrErr:
NtrErr Called from FileIO.
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发表于 Post on 2022-10-7 15:28:55
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发表于 Post on 2022-10-8 19:07:17