Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5365,1.4093,-.281;-.9572,1.1804,1.2046;.1838,2.0465,-.2574;-1.2598,1.6617,-1.7019;.0776,.1748,-.6569;2.7217,-1.9199,.8126;-.0398,-1.583,1.7988;.1709,-1.4372,.8596;-1.2039,.9713,2.1643;-2.1254,.6947,2.1202;-.4267,-.7293,2.0613;2.0724,-1.4215,-.4702;.5063,-.7549,-.8979;-.1447,-1.2234,-1.4274;-1.6701,1.7586,-2.6076;-1.1546,1.1633,-3.1564;2.9099,-1.7891,-.1215; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.0261732262 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.529e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5365,1.4093,-.281;-.9572,1.1804,1.2046;.1838,2.0465,-.2574;-1.2598,1.6617,-1.7019;.0776,.1748,-.6569;2.7217,-1.9199,.8126;-.0398,-1.583,1.7988;.1709,-1.4372,.8596;-1.2039,.9713,2.1643;-2.1254,.6947,2.1202;-.4267,-.7293,2.0613;2.0724,-1.4215,-.4702;.5063,-.7549,-.8979;-.1447,-1.2234,-1.4274;-1.6701,1.7586,-2.6076;-1.1546,1.1633,-3.1564;2.9099,-1.7891,-.1215; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1255 GEPOL Volume 694.1139 GEPOL Surface-area 587.4291 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21702241 272.02617323 -729.24319564 -1182.99807155 453.75487591 -0.12906527 -911.70631775 454.48929534 2.00600174 29.999988216474 29.999988216474 59.999976432949 -30.036194031330 -2.680755236506 -32.716949267836 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -529.4126 -529.3916 -529.3777 -529.1815 -529.0259 -528.4163 -29.6229 -29.4159 -29.1286 -29.0852 -28.9445 -27.2961 -15.3764 -15.2731 -15.2627 -15.0213 -14.9164 -12.8788 -12.2350 -11.9220 -11.7910 -11.3010 -10.8350 -9.5405 -9.4364 -9.4096 -9.3149 -9.2179 -8.3533 -8.2652 3.5272 4.8024 4.8237 5.8211 5.9211 7.1218 8.5837 9.1987 9.4223 10.6018 11.4257 22.8428 23.5358 23.6735 23.9234 24.2549 24.9700 25.6131 26.0403 26.1860 26.7078 26.8260 27.0888 27.3718 27.6232 28.4273 28.8201 29.4712 30.4075 30.8971 31.5044 32.3196 33.2402 33.5536 34.4837 34.5462 34.9145 35.8075 37.3904 39.7853 46.7444 48.0645 48.5506 48.9418 49.0457 49.0616 49.3542 49.4212 49.4711 49.6870 49.7701 49.9304 50.2172 50.2425 50.3899 50.5552 50.6509 50.8381 51.1404 52.5554 53.3892 53.9815 54.6226 55.4951 56.8607 68.7737 69.4452 69.6646 69.9033 70.4369 71.8161 74.6692 75.6908 77.5087 78.0037 80.6588 686.4668 691.9540 692.7623 694.8623 695.6056 698.8684 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976180 0.443212 0.413078 0.433752 0.456212 0.436981 -0.986375 0.427064 -0.948377 0.440328 0.425133 0.448580 -0.942929 0.444024 -0.983572 0.428612 -0.959543 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9762 0.5568 0.5869 0.5662 0.5438 0.5630 8.9864 0.5729 8.9484 0.5597 0.5749 0.5514 8.9429 0.5560 8.9836 0.5714 8.9595 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9762 0.4432 0.4131 0.4338 0.4562 0.4370 -0.9864 0.4271 -0.9484 0.4403 0.4251 0.4486 -0.9429 0.4440 -0.9836 0.4286 -0.9595 1.6024 0.8381 0.8061 0.8510 0.8157 0.7978 1.4773 0.8464 1.5643 0.7893 0.8506 0.8276 1.6047 0.7858 1.4657 0.8011 1.5079 1.6024 0.8381 0.8061 0.8510 0.8157 0.7978 1.4773 0.8464 1.5643 0.7893 0.8506 0.8276 1.6047 0.7858 1.4657 0.8011 1.5079 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 0.2362 0.7994 0.2145 0.2890 0.5976 0.6378 0.5157 0.7916 0.7174 0.7129 0.1232 0.7897 0.1419 0.1337 0.6934 0.7810 0.8019 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 10 11 12 11 16 12 13 14 15 -0.005181263 -457.179640319828 -0.65491 0.20204 -0.45287 0.14085 -0.39017 -0.24932 -0.59881 0.12384 -0.47496 0.70203 1.78441 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.1830307668 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.529e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1253 GEPOL Volume 693.7537 GEPOL Surface-area 586.9230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21707749 272.18303077 -729.40010826 -1183.31749900 453.91739074 -0.12903019 -911.71711783 454.50004034 2.00597808 29.999988168738 29.999988168738 59.999976337476 -30.037647727993 -2.680956086525 -32.718603814519 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -529.4022 -529.4008 -529.3721 -529.1696 -529.0193 -528.4225 -29.6297 -29.4255 -29.1292 -29.0851 -28.9405 -27.3038 -15.3899 -15.2773 -15.2707 -15.0218 -14.9151 -12.8838 -12.2355 -11.9258 -11.7884 -11.2984 -10.8333 -9.5430 -9.4366 -9.4047 -9.3120 -9.2152 -8.3593 -8.2666 3.5311 4.8138 4.8268 5.8228 5.9337 7.1385 8.6007 9.2107 9.4426 10.6071 11.4238 22.8329 23.5457 23.6710 23.9125 24.2595 24.9733 25.6138 26.0436 26.1795 26.7020 26.8310 27.0864 27.3593 27.6270 28.4474 28.8340 29.4804 30.4268 30.9104 31.5203 32.3248 33.2413 33.5485 34.4976 34.5648 34.8982 35.8026 37.3858 39.7664 46.7549 48.0698 48.5540 48.9398 49.0469 49.0593 49.3504 49.4134 49.4717 49.6892 49.7733 49.9204 50.2137 50.2380 50.3942 50.5603 50.6528 50.8408 51.1507 52.5574 53.3887 53.9931 54.6242 55.5047 56.8425 68.8230 69.4900 69.7089 69.8959 70.4688 71.8087 74.7310 75.7554 77.5576 78.0127 80.6477 686.4733 691.9766 692.7708 694.8906 695.6262 698.8764 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976080 0.443507 0.413279 0.433916 0.456358 0.436954 -0.986991 0.427238 -0.948480 0.440318 0.425193 0.448518 -0.943066 0.444062 -0.983719 0.428486 -0.959493 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9761 0.5565 0.5867 0.5661 0.5436 0.5630 8.9870 0.5728 8.9485 0.5597 0.5748 0.5515 8.9431 0.5559 8.9837 0.5715 8.9595 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9761 0.4435 0.4133 0.4339 0.4564 0.4370 -0.9870 0.4272 -0.9485 0.4403 0.4252 0.4485 -0.9431 0.4441 -0.9837 0.4285 -0.9595 1.6025 0.8376 0.8060 0.8508 0.8155 0.7978 1.4768 0.8463 1.5644 0.7892 0.8506 0.8279 1.6047 0.7859 1.4656 0.8012 1.5079 1.6025 0.8376 0.8060 0.8508 0.8155 0.7978 1.4768 0.8463 1.5644 0.7892 0.8506 0.8279 1.6047 0.7859 1.4656 0.8012 1.5079 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 0.2365 0.7992 0.2145 0.2889 0.5969 0.6375 0.5155 0.7917 0.7173 0.7123 0.1235 0.7897 0.1425 0.1337 0.6936 0.7809 0.8020 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 10 11 12 11 16 12 13 14 15 -0.005184712 -457.179651330726 -0.66624 0.20245 -0.46379 0.14243 -0.38758 -0.24515 -0.60029 0.12294 -0.47735 0.70927 1.80283 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 272.1830307668 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.529e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5368,1.4107,-.2814;-.9574,1.1822,1.2018;.183,2.0481,-.2587;-1.2654,1.6572,-1.6983;.0773,.1746,-.6516;2.7228,-1.919,.8133;-.0388,-1.5837,1.7964;.1646,-1.4421,.8565;-1.1998,.9685,2.1622;-2.1223,.6999,2.122;-.4266,-.7292,2.0577;2.0719,-1.4216,-.4669;.505,-.7555,-.8945;-.1405,-1.2191,-1.4354;-1.6679,1.7594,-2.6072;-1.1539,1.1598,-3.1529;2.9089,-1.7878,-.1199; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1253 GEPOL Volume 693.7537 GEPOL Surface-area 586.9230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.21704111 272.18303077 -729.40007187 -1183.31533788 453.91526601 -0.12903139 -911.71469068 454.49764957 2.00598329 29.999988168758 29.999988168758 59.999976337516 -30.037581313012 -2.680953846283 -32.718535159295 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -529.4010 -529.3932 -529.3673 -529.1679 -529.0218 -528.4182 -29.6279 -29.4227 -29.1284 -29.0843 -28.9403 -27.3025 -15.3872 -15.2765 -15.2701 -15.0211 -14.9155 -12.8828 -12.2339 -11.9250 -11.7878 -11.2975 -10.8320 -9.5403 -9.4355 -9.4034 -9.3107 -9.2160 -8.3581 -8.2656 3.5315 4.8151 4.8274 5.8235 5.9338 7.1396 8.6020 9.2113 9.4434 10.6076 11.4242 22.8334 23.5465 23.6717 23.9122 24.2601 24.9739 25.6145 26.0444 26.1804 26.7028 26.8318 27.0884 27.3601 27.6271 28.4482 28.8342 29.4805 30.4282 30.9111 31.5215 32.3260 33.2427 33.5492 34.4982 34.5663 34.8984 35.8040 37.3866 39.7672 46.7558 48.0715 48.5546 48.9418 49.0466 49.0610 49.3511 49.4159 49.4728 49.6889 49.7740 49.9205 50.2151 50.2405 50.3949 50.5597 50.6538 50.8411 51.1513 52.5583 53.3897 53.9942 54.6245 55.5056 56.8432 68.8252 69.4912 69.7099 69.8955 70.4697 71.8096 74.7320 75.7575 77.5572 78.0140 80.6480 686.4757 691.9823 692.7714 694.8928 695.6279 698.8791 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976014 0.443469 0.413273 0.433942 0.456340 0.436919 -0.986995 0.427261 -0.948442 0.440322 0.425146 0.448487 -0.943073 0.444058 -0.983760 0.428489 -0.959421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9760 0.5565 0.5867 0.5661 0.5437 0.5631 8.9870 0.5727 8.9484 0.5597 0.5749 0.5515 8.9431 0.5559 8.9838 0.5715 8.9594 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9760 0.4435 0.4133 0.4339 0.4563 0.4369 -0.9870 0.4273 -0.9484 0.4403 0.4251 0.4485 -0.9431 0.4441 -0.9838 0.4285 -0.9594 1.6026 0.8376 0.8060 0.8507 0.8155 0.7978 1.4768 0.8463 1.5645 0.7892 0.8507 0.8279 1.6046 0.7859 1.4656 0.8012 1.5080 1.6026 0.8376 0.8060 0.8507 0.8155 0.7978 1.4768 0.8463 1.5645 0.7892 0.8507 0.8279 1.6046 0.7859 1.4656 0.8012 1.5080 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 0.2365 0.7992 0.2146 0.2889 0.5969 0.6375 0.5154 0.7917 0.7173 0.7123 0.1235 0.7897 0.1426 0.1337 0.6936 0.7809 0.8020 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 10 11 12 11 16 12 13 14 15 -0.005184712 -457.179614947430 -0.66624 0.20245 -0.46380 0.14243 -0.38752 -0.24510 -0.60029 0.12292 -0.47737 0.70927 1.80281