Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7251,-.0037,.6491;-.4494,2.1173,.7277;-1.1345,1.7174,1.3094;-2.2748,.5709,2.0213;-3.1595,.6477,1.6578;-.9113,2.321,-.1156;-1.9118,-.2415,1.6454;.985,.2534,.0386;.4088,1.0883,.3832;-1.6213,2.1231,-1.7254;-1.3671,1.2074,-1.9031;-1.1927,2.6442,-2.4081;2.9582,-.7556,1.473;2.5804,-1.6047,1.7222;3.6048,-.9678,.7937;.2122,-.9445,-.5025;-.4038,-.5257,-1.6767;1.1151,-1.9581,-.71;-.7488,-1.3298,.4409; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.4733647393 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.037e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7251,-.0037,.6491;-.4494,2.1173,.7277;-1.1345,1.7174,1.3094;-2.2748,.5709,2.0213;-3.1595,.6477,1.6578;-.9113,2.321,-.1156;-1.9118,-.2415,1.6454;.985,.2534,.0386;.4088,1.0883,.3832;-1.6213,2.1231,-1.7254;-1.3671,1.2074,-1.9031;-1.1927,2.6442,-2.4081;2.9582,-.7556,1.473;2.5804,-1.6047,1.7222;3.6048,-.9678,.7937;.2122,-.9445,-.5025;-.4038,-.5257,-1.6767;1.1151,-1.9581,-.71;-.7488,-1.3298,.4409; -705.39939171 560.47336474 -1265.87275645 -2095.16632733 829.29357088 -1406.57721862 701.17782691 2.00602068 41.000050705783 41.000050705783 82.000101411565 -44.216447051700 -3.736808168639 -47.953255220339 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6343 -681.6159 -681.3840 -531.6552 -531.3358 -530.8644 -530.7990 -530.6629 -192.2468 -35.5850 -34.3391 -34.2399 -31.8470 -31.4309 -30.9508 -30.8288 -30.3427 -17.8017 -17.6320 -17.3493 -16.8268 -16.7403 -16.4337 -15.8281 -15.2361 -14.9464 -13.7700 -13.4572 -13.0468 -12.7677 -12.6028 -12.5983 -12.3600 -12.0622 -11.7833 -11.4437 -11.3607 -11.1235 -10.6802 -10.5654 -10.3423 2.4863 2.8838 3.5641 4.7400 5.3214 6.0033 6.0973 6.9601 7.4655 8.2249 8.6012 8.8793 9.7492 10.3864 11.3700 12.9607 14.0481 15.0131 21.1364 22.2932 22.3984 23.2686 23.5075 24.1905 24.9490 25.1406 25.6586 25.9471 26.0805 26.3169 26.8691 27.5480 28.5736 29.2439 30.0915 30.3085 30.4667 30.6695 30.8995 31.2506 31.4542 32.1058 32.7376 33.1836 33.7051 33.9354 34.2013 34.5823 34.8228 35.4335 35.7602 35.7932 36.4742 37.0625 37.4888 37.6877 39.8991 40.3549 41.1355 41.5632 45.1495 45.7502 45.9513 46.7909 47.2185 47.3303 47.5187 47.7318 47.8371 47.8430 48.0979 48.1339 48.4398 48.7914 48.9286 49.0851 49.4666 49.6235 49.7612 51.8514 52.3100 52.5268 53.5564 53.8208 54.3822 56.1616 59.3912 63.7879 65.9701 66.0638 66.7545 67.0464 68.8680 69.6467 70.2636 71.7506 72.7040 73.0106 74.2194 74.6954 79.5576 81.9762 88.4971 88.8764 89.4848 270.3628 687.4086 688.8326 690.2325 694.4430 698.0662 890.4214 891.4082 899.4632 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.505184 -0.894997 0.464429 -0.842358 0.430742 0.459645 0.456512 -0.815345 0.511824 -0.847640 0.459449 0.431650 -0.809326 0.452125 0.446717 0.737945 -0.382842 -0.369676 -0.394036 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4948 8.8950 0.5356 8.8424 0.5693 0.5404 0.5435 8.8153 0.4882 8.8476 0.5406 0.5683 8.8093 0.5479 0.5533 4.2621 9.3828 9.3697 9.3940 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5052 -0.8950 0.4644 -0.8424 0.4307 0.4596 0.4565 -0.8153 0.5118 -0.8476 0.4594 0.4317 -0.8093 0.4521 0.4467 0.7379 -0.3828 -0.3697 -0.3940 0.7644 1.6882 0.8081 1.6943 0.7957 0.8124 0.7990 1.8144 0.7550 1.6881 0.7969 0.7951 1.7461 0.7793 0.7823 3.6074 1.0318 1.0373 1.0190 0.7644 1.6882 0.8081 1.6943 0.7957 0.8124 0.7990 1.8144 0.7550 1.6881 0.7969 0.7951 1.7461 0.7793 0.7823 3.6074 1.0318 1.0373 1.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5986 0.1610 0.6622 0.6667 0.2926 0.1452 0.7963 0.7262 0.1443 0.4559 0.7032 0.7218 0.7960 0.7743 0.7809 0.9228 0.9958 0.9117 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006775243 -705.339213979775 -1.17230 1.59205 0.41975 10.95557 -10.59945 0.35611 5.65132 -5.66118 -0.00986 0.55055 1.39938 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7216,-.0054,.6499;-.4484,2.1179,.7282;-1.1327,1.72,1.3122;-2.2736,.5707,2.0201;-3.157,.6448,1.6536;-.9119,2.3211,-.1142;-1.9076,-.2411,1.6467;.9827,.2522,.038;.4065,1.0858,.3853;-1.6198,2.1243,-1.7252;-1.3687,1.2083,-1.9032;-1.1896,2.6438,-2.407;2.9605,-.7526,1.4725;2.5811,-1.5993,1.7271;3.6024,-.9687,.7901;.2108,-.9456,-.5035;-.4043,-.5275,-1.6781;1.114,-1.9584,-.7095;-.7515,-1.3309,.4378; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.4996054897 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7216,-.0054,.6499;-.4484,2.1179,.7282;-1.1327,1.72,1.3122;-2.2736,.5707,2.0201;-3.157,.6448,1.6536;-.9119,2.3211,-.1142;-1.9076,-.2411,1.6467;.9827,.2522,.038;.4065,1.0858,.3853;-1.6198,2.1243,-1.7252;-1.3687,1.2083,-1.9032;-1.1896,2.6438,-2.407;2.9605,-.7526,1.4725;2.5811,-1.5993,1.7271;3.6024,-.9687,.7901;.2108,-.9456,-.5035;-.4043,-.5275,-1.6781;1.114,-1.9584,-.7095;-.7515,-1.3309,.4378; -705.39939504 560.49960549 -1265.89900053 -2095.21111576 829.31211523 -1406.58473038 701.18533533 2.00600991 41.000050482651 41.000050482651 82.000100965302 -44.217318985053 -3.736880307074 -47.954199292127 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6291 -681.6188 -681.3856 -531.6555 -531.3401 -530.8670 -530.8010 -530.6667 -192.2423 -35.5899 -34.3387 -34.2455 -31.8491 -31.4352 -30.9584 -30.8359 -30.3482 -17.7985 -17.6365 -17.3538 -16.8326 -16.7469 -16.4394 -15.8340 -15.2390 -14.9499 -13.7690 -13.4591 -13.0522 -12.7696 -12.6052 -12.6023 -12.3641 -12.0614 -11.7849 -11.4441 -11.3622 -11.1280 -10.6852 -10.5693 -10.3442 2.4844 2.8840 3.5675 4.7396 5.3224 6.0029 6.0979 6.9548 7.4659 8.2260 8.5956 8.8790 9.7391 10.3897 11.3793 12.9665 14.0561 15.0274 21.1454 22.2920 22.3963 23.2681 23.5072 24.1917 24.9516 25.1409 25.6494 25.9465 26.0822 26.3268 26.8667 27.5436 28.5739 29.2441 30.0886 30.3026 30.4630 30.6671 30.8942 31.2465 31.4527 32.1033 32.7310 33.1802 33.7023 33.9316 34.2018 34.5757 34.8298 35.4339 35.7543 35.7954 36.4735 37.0607 37.4940 37.6880 39.9006 40.3682 41.1242 41.5472 45.1530 45.7762 45.9585 46.7868 47.2196 47.3310 47.5160 47.7312 47.8372 47.8380 48.0909 48.1331 48.4352 48.7918 48.9423 49.0863 49.4700 49.6171 49.7621 51.8616 52.3076 52.5239 53.5617 53.8059 54.3867 56.1604 59.4126 63.7880 65.9771 66.0581 66.7742 67.0636 68.8768 69.6473 70.2641 71.7453 72.7107 73.0240 74.2062 74.6726 79.5608 81.9857 88.5074 88.8933 89.5041 270.3812 687.4090 688.8348 690.2231 694.4280 698.0710 890.4361 891.4154 899.4750 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504953 -0.894837 0.464445 -0.842670 0.430842 0.459771 0.456523 -0.814860 0.511658 -0.847695 0.459470 0.431806 -0.809267 0.451948 0.446846 0.736798 -0.382651 -0.369274 -0.393806 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4950 8.8948 0.5356 8.8427 0.5692 0.5402 0.5435 8.8149 0.4883 8.8477 0.5405 0.5682 8.8093 0.5481 0.5532 4.2632 9.3827 9.3693 9.3938 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5050 -0.8948 0.4644 -0.8427 0.4308 0.4598 0.4565 -0.8149 0.5117 -0.8477 0.4595 0.4318 -0.8093 0.4519 0.4468 0.7368 -0.3827 -0.3693 -0.3938 0.7647 1.6885 0.8080 1.6939 0.7956 0.8122 0.7991 1.8149 0.7552 1.6881 0.7968 0.7949 1.7462 0.7794 0.7822 3.6089 1.0319 1.0377 1.0192 0.7647 1.6885 0.8080 1.6939 0.7956 0.8122 0.7991 1.8149 0.7552 1.6881 0.7968 0.7949 1.7462 0.7794 0.7822 3.6089 1.0319 1.0377 1.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5988 0.1611 0.6625 0.6667 0.2928 0.1449 0.7963 0.7262 0.1441 0.4559 0.7035 0.7220 0.7959 0.7745 0.7807 0.9234 0.9964 0.9119 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006775958 -705.339223676503 -1.16379 1.58032 0.41652 10.96106 -10.60690 0.35416 5.66540 -5.66931 -0.00391 0.54675 1.38974 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7164,-.0053,.6468;-.4465,2.1184,.7318;-1.1323,1.7228,1.3153;-2.2714,.5675,2.02;-3.1509,.6382,1.6442;-.9088,2.3237,-.1108;-1.8983,-.2416,1.6486;.9776,.25,.034;.4044,1.0854,.3828;-1.6168,2.127,-1.7232;-1.3719,1.2101,-1.9021;-1.1815,2.644,-2.4026;2.9614,-.7462,1.4715;2.5837,-1.5886,1.7422;3.5932,-.9706,.7822;.2073,-.9488,-.5055;-.4067,-.5338,-1.6812;1.1118,-1.9602,-.7071;-.7564,-1.3325,.4339; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.5388425081 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7164,-.0053,.6468;-.4465,2.1184,.7318;-1.1323,1.7228,1.3153;-2.2714,.5675,2.02;-3.1509,.6382,1.6442;-.9088,2.3237,-.1108;-1.8983,-.2416,1.6486;.9776,.25,.034;.4044,1.0854,.3828;-1.6168,2.127,-1.7232;-1.3719,1.2101,-1.9021;-1.1815,2.644,-2.4026;2.9614,-.7462,1.4715;2.5837,-1.5886,1.7422;3.5932,-.9706,.7822;.2073,-.9488,-.5055;-.4067,-.5338,-1.6812;1.1118,-1.9602,-.7071;-.7564,-1.3325,.4339; -705.39936114 560.53884251 -1265.93820365 -2095.27658275 829.33837911 -1406.59366577 701.19430463 2.00599699 41.000048882956 41.000048882956 82.000097765911 -44.218365351388 -3.736952082661 -47.955317434048 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6244 -681.6208 -681.3873 -531.6517 -531.3475 -530.8751 -530.7967 -530.6791 -192.2351 -35.5974 -34.3386 -34.2545 -31.8486 -31.4404 -30.9705 -30.8434 -30.3599 -17.7924 -17.6485 -17.3576 -16.8384 -16.7559 -16.4504 -15.8439 -15.2441 -14.9557 -13.7667 -13.4594 -13.0602 -12.7730 -12.6091 -12.6049 -12.3729 -12.0615 -11.7893 -11.4449 -11.3639 -11.1315 -10.6948 -10.5748 -10.3477 2.4813 2.8801 3.5718 4.7404 5.3209 5.9952 6.1009 6.9426 7.4617 8.2271 8.5791 8.8739 9.7232 10.3941 11.3959 12.9742 14.0726 15.0488 21.1595 22.2881 22.3998 23.2644 23.4981 24.1897 24.9516 25.1391 25.6451 25.9427 26.0872 26.3362 26.8727 27.5459 28.5643 29.2522 30.0824 30.2923 30.4692 30.6600 30.8765 31.2378 31.4488 32.0922 32.7188 33.1743 33.6909 33.9248 34.1940 34.5676 34.8409 35.4368 35.7496 35.7963 36.4680 37.0541 37.5006 37.6863 39.8885 40.3909 41.1284 41.5480 45.1682 45.8077 45.9719 46.7851 47.2228 47.3307 47.5146 47.7230 47.8284 47.8390 48.0787 48.1278 48.4303 48.7893 48.9562 49.0931 49.4709 49.6028 49.7608 51.8830 52.2930 52.5153 53.5723 53.7941 54.3848 56.1566 59.4395 63.7883 65.9997 66.0261 66.7895 67.0923 68.8803 69.6432 70.2510 71.7398 72.7282 73.0268 74.1632 74.6572 79.5954 81.9877 88.5281 88.9157 89.5392 270.4151 687.4033 688.8331 690.2171 694.4010 698.0607 890.4576 891.4252 899.4943 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504685 -0.894525 0.464357 -0.842864 0.430753 0.459783 0.456574 -0.814537 0.511365 -0.847508 0.459376 0.431974 -0.809179 0.451671 0.446956 0.735411 -0.382405 -0.368573 -0.393314 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4953 8.8945 0.5356 8.8429 0.5692 0.5402 0.5434 8.8145 0.4886 8.8475 0.5406 0.5680 8.8092 0.5483 0.5530 4.2646 9.3824 9.3686 9.3933 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5047 -0.8945 0.4644 -0.8429 0.4308 0.4598 0.4566 -0.8145 0.5114 -0.8475 0.4594 0.4320 -0.8092 0.4517 0.4470 0.7354 -0.3824 -0.3686 -0.3933 0.7650 1.6888 0.8082 1.6939 0.7957 0.8121 0.7992 1.8151 0.7555 1.6883 0.7968 0.7948 1.7461 0.7795 0.7822 3.6107 1.0319 1.0384 1.0199 0.7650 1.6888 0.8082 1.6939 0.7957 0.8121 0.7992 1.8151 0.7555 1.6883 0.7968 0.7948 1.7461 0.7795 0.7822 3.6107 1.0319 1.0384 1.0199 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5993 0.1609 0.6627 0.6670 0.2930 0.1449 0.7964 0.7258 0.1438 0.4560 0.7033 0.7227 0.7957 0.7749 0.7805 0.9243 0.9974 0.9120 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006777488 -705.339222498238 -1.13712 1.55632 0.41920 10.98611 -10.62846 0.35764 5.68054 -5.68308 -0.00254 0.55104 1.40063 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4012;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7526;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7563,-1.3336,.4343; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.5197421773 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.028e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4012;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7526;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7563,-1.3336,.4343; -705.39934357 560.51974218 -1265.91908575 -2095.23596259 829.31687684 -1406.58975245 701.19040888 2.00600256 41.000048587368 41.000048587368 82.000097174736 -44.217872805381 -3.736895088514 -47.954767893894 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6258 -681.6234 -681.3878 -531.6545 -531.3449 -530.8752 -530.7970 -530.6818 -192.2382 -35.5967 -34.3398 -34.2547 -31.8495 -31.4416 -30.9671 -30.8396 -30.3618 -17.7890 -17.6503 -17.3581 -16.8346 -16.7518 -16.4521 -15.8433 -15.2446 -14.9554 -13.7680 -13.4597 -13.0621 -12.7740 -12.6092 -12.6049 -12.3751 -12.0623 -11.7913 -11.4464 -11.3648 -11.1295 -10.6960 -10.5738 -10.3492 2.4793 2.8756 3.5693 4.7392 5.3188 5.9905 6.0974 6.9431 7.4558 8.2228 8.5719 8.8701 9.7221 10.3954 11.3903 12.9720 14.0712 15.0401 21.1672 22.2845 22.3944 23.2620 23.4920 24.1870 24.9545 25.1381 25.6395 25.9407 26.0834 26.3329 26.8821 27.5491 28.5620 29.2534 30.0818 30.2963 30.4796 30.6509 30.8656 31.2362 31.4504 32.0879 32.7167 33.1734 33.6891 33.9275 34.1945 34.5669 34.8385 35.4374 35.7456 35.7964 36.4722 37.0470 37.4942 37.6782 39.8894 40.3992 41.1278 41.5376 45.1724 45.7868 45.9565 46.7846 47.2232 47.3260 47.5135 47.7247 47.8277 47.8375 48.0776 48.1247 48.4311 48.7857 48.9481 49.0881 49.4738 49.5987 49.7609 51.8901 52.2886 52.5130 53.5691 53.7931 54.3779 56.1495 59.4239 63.7910 65.9836 66.0085 66.7753 67.0883 68.8800 69.6400 70.2424 71.7353 72.7259 73.0026 74.1638 74.6569 79.6096 81.9724 88.5263 88.9041 89.5321 270.4042 687.3965 688.8300 690.2103 694.3988 698.0729 890.4480 891.4190 899.4905 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504732 -0.894242 0.464270 -0.842928 0.430710 0.459794 0.456510 -0.814644 0.511089 -0.847300 0.459296 0.431969 -0.809234 0.451583 0.447065 0.735893 -0.382450 -0.368634 -0.393478 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4953 8.8942 0.5357 8.8429 0.5693 0.5402 0.5435 8.8146 0.4889 8.8473 0.5407 0.5680 8.8092 0.5484 0.5529 4.2641 9.3824 9.3686 9.3935 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5047 -0.8942 0.4643 -0.8429 0.4307 0.4598 0.4565 -0.8146 0.5111 -0.8473 0.4593 0.4320 -0.8092 0.4516 0.4471 0.7359 -0.3824 -0.3686 -0.3935 0.7649 1.6892 0.8083 1.6938 0.7957 0.8121 0.7994 1.8148 0.7558 1.6885 0.7968 0.7948 1.7461 0.7795 0.7821 3.6101 1.0318 1.0384 1.0197 0.7649 1.6892 0.8083 1.6938 0.7957 0.8121 0.7994 1.8148 0.7558 1.6885 0.7968 0.7948 1.7461 0.7795 0.7821 3.6101 1.0318 1.0384 1.0197 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5995 0.1607 0.6629 0.6670 0.2934 0.1447 0.7964 0.7257 0.1437 0.4560 0.7029 0.7230 0.7957 0.7751 0.7804 0.9245 0.9975 0.9115 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006778610 -705.339225779122 -1.13082 1.55138 0.42056 10.99169 -10.63929 0.35240 5.69141 -5.68738 0.00402 0.54870 1.39469 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4012;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7526;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7563,-1.3336,.4343; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 560.5197421773 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.028e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4012;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7526;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7563,-1.3336,.4343; 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