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[求助]
固定优化时出现 Error termination in NtrErr: NtrErr Called from FileIO.错误已有1人参与
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这是输出文件的最后部分Operation on file out of range. FileIO: IOper= 1 IFilNo(1)= -526 Len= 645606 IPos= 0 Q= 140049086276936 dumping /fiocom/, unit = 1 NFiles = 84 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 50028032 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 Base 10638949 6012416 4791296 10301952 5117952 518144 End 10639360 6086656 4792320 10313728 5123584 519168 End1 10639360 6086656 4792320 10313728 5123584 519168 Wr Pntr 10638949 6010368 4791296 10301952 5117952 518144 Rd Pntr 10638949 6010368 4791296 10301952 5117952 518144 Length 411 74240 1024 11776 5632 1024 Number 0 0 0 0 0 0 Base 183808 503296 5124608 3767296 7383552 5340672 End 184832 505856 5125120 3768832 7384576 5343232 End1 184832 505856 5125120 3768832 7384576 5343232 Wr Pntr 183808 503296 5124608 3767296 7383552 5340672 Rd Pntr 183808 503296 5124608 3767296 7383552 5340672 Length 1024 2560 512 1536 1024 2560 Number 0 0 0 501 502 503 Base 5989888 12576256 39262482 43520 497152 180224 End 6007808 38609296 50028032 44520 502466 180711 End1 6007808 38609296 50028032 44544 502784 180736 Wr Pntr 6004224 13221862 39262482 43520 497152 180224 Rd Pntr 6004224 12661692 39262482 43520 497152 180224 Length 17920 26033040 10765550 1000 5314 487 Number 508 511 514 515 516 517 Base 519168 332288 2796544 1495552 519680 4745216 End 519198 374776 3121765 2796436 1495343 4788740 End1 519680 374784 3122176 2796544 1495552 4789248 Wr Pntr 519168 332288 2796544 1495552 519680 4745216 Rd Pntr 519168 332288 3121765 1495552 519680 4745216 Length 30 42488 325221 1300884 975663 43524 Number 518 520 521 522 523 524 Base 3769344 517632 490496 6010368 4789248 11284992 End 4745007 517642 490531 6011169 4790852 11930598 End1 4745216 518144 491008 6011392 4791296 11930624 Wr Pntr 3769344 517632 490496 6011168 4789248 11930598 Rd Pntr 3769344 517632 490496 6010368 4789248 11930598 Length 975663 10 35 801 1604 645606 Number 526 528 530 532 534 536 Base 3122176 6086656 4792320 6412288 7384576 7710208 End 3766976 6411877 5117541 6737509 7709797 8035429 End1 3767296 6412288 5117952 6737920 7710208 8035840 Wr Pntr 3122176 6086656 4792320 6412288 7384576 8035429 Rd Pntr 3122176 6086656 4792320 6412288 7384576 7710208 Length 644800 325221 325221 325221 325221 325221 Number 538 551 552 559 561 562 Base 8035840 488448 487424 76288 488960 480768 End 8361061 488486 487460 76290 488961 487410 End1 8361472 488960 487936 76800 489472 487424 Wr Pntr 8361061 488448 487424 76288 488960 480768 Rd Pntr 8035840 488486 487424 76288 488960 487410 Length 325221 38 36 2 1 6642 Number 563 565 571 575 577 579 Base 5123584 506368 10313728 187392 505856 487936 End 5124390 506673 10638949 332125 505908 487990 End1 5124608 506880 10638949 332288 506368 488448 Wr Pntr 5123584 506368 10313728 187392 505856 487936 Rd Pntr 5123584 506368 10313728 187392 505908 487936 Length 806 305 325221 144733 52 54 Number 580 581 582 583 584 598 Base 72192 74240 6007808 502784 506880 76800 End 73832 75952 6010226 502839 507204 76802 End1 74240 76288 6010368 503296 507392 77312 Wr Pntr 72192 74240 6007808 502784 506880 76800 Rd Pntr 72192 74240 6007808 502784 506880 76800 Length 1640 1712 2418 55 324 2 Number 603 605 606 619 634 665 Base 5343232 5343744 6011392 507392 38609296 180736 End 5343233 5343745 6012193 515221 39262482 183350 End1 5343744 5344256 6012416 515584 39262482 183808 Wr Pntr 5343232 5343744 6012193 507392 38609296 180736 Rd Pntr 5343232 5343744 6011392 507392 38609296 180736 Length 1 1 801 7829 653186 2614 Number 670 672 674 685 695 698 Base 491008 41984 184832 6737920 515584 489984 End 496732 42347 185350 7383526 517286 490308 End1 497152 42496 185856 7383552 517632 490496 Wr Pntr 491008 41984 184832 6737920 515584 489984 Rd Pntr 496732 41984 184832 7383526 515584 489984 Length 5724 363 518 645606 1702 324 Number 701 729 742 761 783 989 Base 374784 8361472 3768832 489472 5125120 44544 End 480417 10301514 3768864 489473 5340461 64544 End1 480768 10301952 3769344 489984 5340672 65024 Wr Pntr 374784 8361472 3768832 489472 5125120 44544 Rd Pntr 374784 8361472 3768832 489472 5125120 44544 Length 105633 1940042 32 1 215341 20000 Number 991 992 993 994 995 996 Base 65536 65024 43008 40448 42496 41472 End 72098 65033 43208 40478 42516 41672 End1 72192 65536 43520 40960 43008 41984 Wr Pntr 65536 65024 43008 40448 42496 41472 Rd Pntr 72098 65033 43208 40478 42516 41672 Length 6562 9 200 30 20 200 Number 997 998 999 2551 2556 9999 Base 185856 40960 77312 10639360 11930624 5344256 End 186902 41160 179816 11284966 12576230 5989862 End1 187392 41472 180224 11284992 12576256 5989888 Wr Pntr 185856 40960 77312 11284966 12576230 5989862 Rd Pntr 186902 41160 79816 11284966 12576230 5989862 Length 1046 200 102504 645606 645606 645606 dumping /fiocom/, unit = 2 NFiles = 52 SizExt = 0 WInBlk = 512 defal = F LstWrd = 5275648 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 Base 696276 2872297 2880138 693864 2869085 5274662 End 697084 2872309 3205469 696274 2870697 5275648 End1 697084 2872309 3205469 696274 2870697 5275648 Wr Pntr 696276 2872297 2880138 693864 2869085 5274662 Rd Pntr 696276 2872297 2880138 693864 2869085 5274662 Length 808 12 325331 2410 1612 986 Number 501 502 503 508 511 520 Base 1347526 1348526 3206350 40448 1359564 1434633 End 1348526 1353840 3206837 40478 1402052 1434643 End1 1348526 1353840 3206837 40478 1402052 1434643 Wr Pntr 1347526 1348526 3206350 40448 1359564 1434633 Rd Pntr 1347526 1348526 3206350 40448 1359564 1434633 Length 1000 5314 487 30 42488 10 Number 521 522 524 526 528 530 Base 1579450 2870697 1579485 2224285 3314488 3639709 End 1579485 2872297 2224285 2869085 3639709 3964930 End1 1579485 2872297 2224285 2869085 3639709 3964930 Wr Pntr 1579450 2870697 1579485 2224285 3314488 3639709 Rd Pntr 1579450 2872297 1579485 2224285 3314488 3639709 Length 35 1600 644800 644800 325221 325221 Number 532 534 536 538 551 552 Base 3964930 4290151 697084 1022305 1434679 1434643 End 4290151 4615372 1022305 1347526 1434717 1434679 End1 4290151 4615372 1022305 1347526 1434717 1434679 Wr Pntr 3964930 4290151 697084 1022305 1434679 1434643 Rd Pntr 3964930 4290151 1022305 1347526 1434679 1434643 Length 325221 325221 325221 325221 38 36 Number 561 562 563 565 575 577 Base 1427938 1427939 4615372 4616178 1434717 1434581 End 1427939 1434581 4616178 4616483 1579450 1434633 End1 1427939 1434581 4616178 4616483 1579450 1434633 Wr Pntr 1427938 1427939 4615372 4616178 1434717 1434581 Rd Pntr 1427938 1427939 4615372 4616178 1434717 1434581 Length 1 6642 806 305 144733 52 Number 579 580 581 582 583 584 Base 3312794 3312848 4616483 4618195 4620613 1404666 End 3312848 3314488 4618195 4620613 4620668 1404990 End1 3312848 3314488 4618195 4620613 4620668 1404990 Wr Pntr 3312794 3312848 4616483 4618195 4620613 1404666 Rd Pntr 3312794 3312848 4616483 4618195 4620613 1404666 Length 54 1640 1712 2418 55 324 Number 603 605 619 634 665 670 Base 696275 696274 2872309 40678 1402052 1353840 End 696276 696275 2880138 693864 1404666 1359564 End1 696276 696275 2880138 693864 1404666 1359564 Wr Pntr 696275 696274 2872309 40678 1402052 1353840 Rd Pntr 696275 696274 2872309 693864 1402052 1359564 Length 1 1 7829 653186 2614 5724 Number 672 674 695 698 701 780 Base 3205469 3205832 1404990 3206837 3207161 4620668 End 3205832 3206350 1406692 3207161 3312794 5274662 End1 3205832 3206350 1406692 3207161 3312794 5274662 Wr Pntr 3205469 3205832 1404990 3206837 3207161 4620668 Rd Pntr 3205469 3205832 1404990 3206837 3207161 5274662 Length 363 518 1702 324 105633 653994 Number 989 993 997 998 Base 1406692 1426692 1426892 40478 End 1426692 1426892 1427938 40678 End1 1426692 1426892 1427938 40678 Wr Pntr 1406692 1426692 1426892 40478 Rd Pntr 1406692 1426692 1426892 40678 Length 20000 200 1046 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 40448 End 65536 End1 65536 Wr Pntr 40448 Rd Pntr 40448 Length 25088 Error termination in NtrErr: NtrErr Called from FileIO. 下面是输入文件 %nprocshared=8 %mem=12GB %chk=1115-f.chk # opt=modredundant freq=noraman rb3lyp/6-311++g(d,p) pop=(nbo,full,reg) geom=connectivity Title Card Require 0 1 C -10.74567660 -9.71581365 -0.51672391 C -11.45516259 -8.65210136 0.04150294 C -12.83180427 -8.55072287 -0.15800093 C -13.49939381 -9.51270368 -0.91703564 C -12.78993577 -10.57587406 -1.47549338 C -11.41303595 -10.67767634 -1.27501135 H -9.66038890 -9.79580134 -0.35894122 H -14.58482093 -9.43252891 -1.07424982 H -13.31578614 -11.33418452 -2.07375825 H -10.85397630 -11.51601578 -1.71520257 C -11.85883060 -5.54128130 1.83373610 C -11.92852846 -6.69869764 1.05784884 C -13.16368664 -7.16089004 0.60399400 C -14.33001728 -6.46622586 0.92699716 C -14.26030602 -5.30935838 1.70309961 C -13.02459397 -4.84660983 2.15618833 H -10.88487103 -5.17680277 2.19108887 H -15.30378727 -6.83087196 0.56908437 H -15.17933291 -4.76166234 1.95784033 H -12.96986083 -3.93446630 2.76784796 S -10.54265464 -7.56972854 0.72729591 C -3.37386327 -3.97652413 -0.90034256 C -4.44967927 -3.17096713 -0.90063056 H -2.32407627 -3.68003613 -0.90006056 H -4.46103627 -2.08017113 -0.90034856 H -5.86612026 -6.41499639 -0.92006047 C -3.07124400 -6.69541178 -0.95904191 H -2.60295798 -6.65011594 -1.92006038 H -2.36903348 -7.05611005 -0.23675586 H -3.91057029 -7.35766158 -1.00212994 C -7.17069120 -3.77650450 -0.91648308 H -7.50505319 -4.54116370 -0.24685754 N -3.90184111 -5.39903602 -0.92560070 N -5.66518233 -4.14519807 -0.91933051 C -5.26387605 -5.42364911 -0.90855027 C -7.82490638 -3.60159797 -2.28845619 H -7.62094638 -4.60626092 -2.59497320 H -7.05166896 -2.95513906 -2.64775378 C -9.34351047 -3.34578237 -2.28842238 H -9.49812310 -3.64129871 -3.30511557 C -9.69777935 -1.86463640 -2.05973005 H -9.26543946 -1.61989581 -1.11205697 H -9.16602927 -1.35583081 -2.83642737 H -10.72393959 -1.56176368 -2.07250743 H -6.84123501 -2.92838365 -0.35341146 H -9.89989317 -4.14860953 -1.78976646 C -6.85926950 -11.04871517 -0.88650460 H -7.92817413 -11.02778472 -0.84286045 H -6.87212140 -11.60433228 -1.80084833 H -6.31242058 -11.34915363 -0.01725608 C -6.37823415 -9.65153135 -1.00182241 O -5.05220731 -9.23498761 -1.01744756 O -7.46034267 -8.83258077 -1.09104746 O -8.72914964 -7.72062240 -0.02724412 1 2 1.5 6 1.5 7 1.0 2 3 1.5 21 1.0 3 4 1.5 13 1.0 4 5 1.5 8 1.0 5 6 1.5 9 1.0 6 10 1.0 7 8 9 10 11 12 1.5 16 1.5 17 1.0 12 13 1.5 21 1.0 13 14 1.5 14 15 1.5 18 1.0 15 16 1.5 19 1.0 16 20 1.0 17 18 19 20 21 22 23 2.0 24 1.0 33 1.0 23 25 1.0 34 1.0 24 25 26 27 28 1.0 29 1.0 30 1.0 33 1.0 28 29 30 31 32 1.0 34 1.0 36 1.0 45 1.0 32 33 35 1.0 34 35 1.0 35 36 37 1.0 38 1.0 39 1.0 37 38 39 40 1.0 46 1.0 41 1.0 40 41 42 1.0 43 1.0 44 1.0 42 43 44 45 46 47 48 1.0 49 1.0 50 1.0 51 1.0 48 49 50 51 53 1.0 52 2.0 52 53 54 B 53 54 F B 54 21 F |
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枪下游魂
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7楼2015-11-19 07:13:10
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2楼2015-11-17 08:02:16
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输出文件已上传，谢谢指导！ |
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3楼2015-11-17 12:33:17
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4楼2015-11-17 19:23:16